Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_dmso.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-37445.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= 37447. 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 18-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=dmso) ---------------------------------------------------------------------- 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=21,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01056 SCF Done: E(RPW6B95D3) = -1797.55947518 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30785 -24.91447 -24.90222 -19.32197 -14.57229 Alpha occ. eigenvalues -- -14.50657 -14.50110 -14.48838 -14.47458 -10.40395 Alpha occ. eigenvalues -- -10.40012 -10.39621 -10.39299 -10.37576 -10.36410 Alpha occ. eigenvalues -- -10.35963 -10.35961 -10.35918 -10.35485 -10.35292 Alpha occ. eigenvalues -- -10.34572 -10.34102 -10.34033 -10.33745 -10.33696 Alpha occ. eigenvalues -- -10.33063 -10.33017 -10.32811 -10.32740 -10.32504 Alpha occ. eigenvalues -- -10.30323 -8.09539 -6.03209 -6.02861 -6.02605 Alpha occ. eigenvalues -- -1.27088 -1.26493 -1.11719 -1.07557 -1.01527 Alpha occ. eigenvalues -- -0.94433 -0.93915 -0.90983 -0.90889 -0.87669 Alpha occ. eigenvalues -- -0.85468 -0.84016 -0.82793 -0.80422 -0.79329 Alpha occ. eigenvalues -- -0.78412 -0.76776 -0.75728 -0.70000 -0.68514 Alpha occ. eigenvalues -- -0.66924 -0.65876 -0.65208 -0.65076 -0.62968 Alpha occ. eigenvalues -- -0.61905 -0.61420 -0.58446 -0.58306 -0.56665 Alpha occ. eigenvalues -- -0.56161 -0.55780 -0.54378 -0.54020 -0.52229 Alpha occ. eigenvalues -- -0.51149 -0.50453 -0.49931 -0.49203 -0.48974 Alpha occ. eigenvalues -- -0.48222 -0.47895 -0.47111 -0.46454 -0.46241 Alpha occ. eigenvalues -- -0.45488 -0.45378 -0.45106 -0.44547 -0.44163 Alpha occ. eigenvalues -- -0.43436 -0.42647 -0.42480 -0.42184 -0.40464 Alpha occ. eigenvalues -- -0.40189 -0.39691 -0.39502 -0.38828 -0.38393 Alpha occ. eigenvalues -- -0.37880 -0.37738 -0.37209 -0.36502 -0.35991 Alpha occ. eigenvalues -- -0.35413 -0.35308 -0.32202 -0.31762 -0.30721 Alpha occ. eigenvalues -- -0.30459 -0.30306 -0.30046 -0.28752 -0.28336 Alpha occ. eigenvalues -- -0.27511 -0.25954 -0.24687 Alpha virt. eigenvalues -- -0.05955 -0.02792 -0.01547 -0.00914 0.00409 Alpha virt. eigenvalues -- 0.01573 0.01963 0.04076 0.04130 0.06157 Alpha virt. eigenvalues -- 0.08852 0.09534 0.10767 0.11137 0.11492 Alpha virt. eigenvalues -- 0.12806 0.13464 0.13850 0.14333 0.15021 Alpha virt. eigenvalues -- 0.15681 0.15849 0.16548 0.16615 0.17611 Alpha virt. eigenvalues -- 0.17786 0.18200 0.18500 0.18929 0.19061 Alpha virt. eigenvalues -- 0.19387 0.20053 0.20613 0.21412 0.22188 Alpha virt. eigenvalues -- 0.23214 0.23829 0.24158 0.24469 0.25276 Alpha virt. eigenvalues -- 0.26049 0.26838 0.27978 0.28116 0.28883 Alpha virt. eigenvalues -- 0.29673 0.30351 0.31206 0.31543 0.32936 Alpha virt. eigenvalues -- 0.33427 0.33592 0.34840 0.35601 0.37015 Alpha virt. eigenvalues -- 0.38005 0.39454 0.39793 0.40807 0.41346 Alpha virt. eigenvalues -- 0.44293 0.44640 0.45457 0.46078 0.48629 Alpha virt. eigenvalues -- 0.49623 0.50193 0.50606 0.51296 0.52105 Alpha virt. eigenvalues -- 0.52249 0.53071 0.53513 0.53932 0.54454 Alpha virt. eigenvalues -- 0.55121 0.55219 0.55932 0.56517 0.56732 Alpha virt. eigenvalues -- 0.57197 0.57961 0.58097 0.58776 0.59091 Alpha virt. eigenvalues -- 0.59426 0.59488 0.59921 0.60125 0.60593 Alpha virt. eigenvalues -- 0.61102 0.61451 0.62314 0.62707 0.63196 Alpha virt. eigenvalues -- 0.63775 0.64004 0.65535 0.66065 0.66553 Alpha virt. eigenvalues -- 0.66713 0.67260 0.68042 0.68262 0.69707 Alpha virt. eigenvalues -- 0.70106 0.70457 0.71183 0.71984 0.73154 Alpha virt. eigenvalues -- 0.73454 0.74256 0.75317 0.76040 0.76809 Alpha virt. eigenvalues -- 0.77592 0.78319 0.78878 0.79134 0.79411 Alpha virt. eigenvalues -- 0.79846 0.80271 0.80444 0.81303 0.81689 Alpha virt. eigenvalues -- 0.82031 0.82594 0.82896 0.83134 0.84557 Alpha virt. eigenvalues -- 0.84686 0.84923 0.85244 0.86173 0.86730 Alpha virt. eigenvalues -- 0.87088 0.87677 0.87975 0.88394 0.89420 Alpha virt. eigenvalues -- 0.89705 0.89820 0.90330 0.90744 0.92323 Alpha virt. eigenvalues -- 0.93211 0.93834 0.94297 0.94603 0.96094 Alpha virt. eigenvalues -- 0.96421 0.96692 0.97037 0.98944 0.99611 Alpha virt. eigenvalues -- 1.00819 1.01168 1.02360 1.02703 1.03360 Alpha virt. eigenvalues -- 1.04649 1.05263 1.06160 1.07846 1.10424 Alpha virt. eigenvalues -- 1.11148 1.11728 1.12958 1.13458 1.14291 Alpha virt. eigenvalues -- 1.14607 1.14894 1.17136 1.18272 1.18707 Alpha virt. eigenvalues -- 1.19978 1.20012 1.20947 1.21538 1.22217 Alpha virt. eigenvalues -- 1.23555 1.23956 1.25795 1.26555 1.27568 Alpha virt. eigenvalues -- 1.28165 1.30053 1.31059 1.31289 1.32689 Alpha virt. eigenvalues -- 1.33072 1.34136 1.34982 1.35547 1.36325 Alpha virt. eigenvalues -- 1.37207 1.37404 1.37591 1.37990 1.38298 Alpha virt. eigenvalues -- 1.38766 1.39466 1.40532 1.41066 1.41707 Alpha virt. eigenvalues -- 1.43841 1.44006 1.44797 1.46759 1.47149 Alpha virt. eigenvalues -- 1.48001 1.49045 1.49480 1.50113 1.50789 Alpha virt. eigenvalues -- 1.52170 1.52600 1.52920 1.54412 1.55697 Alpha virt. eigenvalues -- 1.57805 1.58794 1.59513 1.61292 1.63690 Alpha virt. eigenvalues -- 1.64381 1.66485 1.67119 1.68130 1.69992 Alpha virt. eigenvalues -- 1.70391 1.74322 1.75073 1.75323 1.76157 Alpha virt. eigenvalues -- 1.76815 1.77326 1.77708 1.79393 1.79841 Alpha virt. eigenvalues -- 1.80551 1.81343 1.81983 1.82674 1.83216 Alpha virt. eigenvalues -- 1.83765 1.85087 1.85675 1.86185 1.86974 Alpha virt. eigenvalues -- 1.87948 1.88172 1.89166 1.90534 1.91567 Alpha virt. eigenvalues -- 1.92158 1.92882 1.92988 1.93321 1.93681 Alpha virt. eigenvalues -- 1.94035 1.94692 1.95282 1.95779 1.96571 Alpha virt. eigenvalues -- 1.97006 1.97521 1.98146 1.98420 1.99180 Alpha virt. eigenvalues -- 2.00177 2.01784 2.02124 2.03199 2.04697 Alpha virt. eigenvalues -- 2.05904 2.06538 2.06742 2.07460 2.08574 Alpha virt. eigenvalues -- 2.09325 2.10427 2.10774 2.11252 2.11950 Alpha virt. eigenvalues -- 2.13037 2.13570 2.14860 2.16346 2.16509 Alpha virt. eigenvalues -- 2.17960 2.18583 2.21136 2.22716 2.23249 Alpha virt. eigenvalues -- 2.24293 2.24637 2.25188 2.26183 2.26998 Alpha virt. eigenvalues -- 2.27653 2.27941 2.28636 2.29330 2.29656 Alpha virt. eigenvalues -- 2.30585 2.31953 2.32759 2.33180 2.33894 Alpha virt. eigenvalues -- 2.34901 2.35422 2.36320 2.36928 2.37995 Alpha virt. eigenvalues -- 2.39518 2.40035 2.40397 2.40718 2.41205 Alpha virt. eigenvalues -- 2.41770 2.43688 2.44120 2.44535 2.46140 Alpha virt. eigenvalues -- 2.47261 2.48638 2.48780 2.49686 2.50450 Alpha virt. eigenvalues -- 2.51042 2.51665 2.52940 2.53381 2.54326 Alpha virt. eigenvalues -- 2.54892 2.56528 2.57457 2.58051 2.58780 Alpha virt. eigenvalues -- 2.59174 2.59624 2.61644 2.62197 2.62554 Alpha virt. eigenvalues -- 2.63881 2.64025 2.64557 2.65344 2.66055 Alpha virt. eigenvalues -- 2.66362 2.68608 2.69122 2.69868 2.70780 Alpha virt. eigenvalues -- 2.71844 2.73031 2.74161 2.75352 2.76100 Alpha virt. eigenvalues -- 2.77061 2.77558 2.80077 2.81795 2.81968 Alpha virt. eigenvalues -- 2.82353 2.83233 2.84637 2.86257 2.88351 Alpha virt. eigenvalues -- 2.89614 2.90865 2.91859 2.93553 2.95613 Alpha virt. eigenvalues -- 2.97162 2.97550 3.01813 3.03019 3.05337 Alpha virt. eigenvalues -- 3.05610 3.06153 3.07576 3.09096 3.12400 Alpha virt. eigenvalues -- 3.15778 3.17211 3.18914 3.19082 3.21263 Alpha virt. eigenvalues -- 3.23520 3.25492 3.26279 3.29593 3.32994 Alpha virt. eigenvalues -- 3.35948 3.36340 3.38391 3.39424 3.45641 Alpha virt. eigenvalues -- 3.46605 3.47439 3.48132 3.49704 3.51365 Alpha virt. eigenvalues -- 3.52337 3.57012 3.58985 3.78457 3.78933 Alpha virt. eigenvalues -- 3.83182 3.94530 4.03939 4.05143 4.07445 Alpha virt. eigenvalues -- 4.09332 4.10425 4.12626 4.13215 4.14034 Alpha virt. eigenvalues -- 4.17897 4.19386 4.25215 4.25950 4.30187 Alpha virt. eigenvalues -- 4.32229 4.36537 4.40769 4.41198 4.42699 Alpha virt. eigenvalues -- 4.44805 4.47303 4.52170 4.62052 4.63229 Alpha virt. eigenvalues -- 4.68521 4.76876 4.84147 4.89777 5.32380 Alpha virt. eigenvalues -- 5.82281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.283762 -0.000072 0.000000 -0.000379 -0.000027 -0.000000 2 F -0.000072 9.123149 0.000000 0.000021 -0.001262 -0.000005 3 F 0.000000 0.000000 9.098556 0.000000 -0.000000 0.000000 4 O -0.000379 0.000021 0.000000 8.231033 -0.002867 0.004171 5 N -0.000027 -0.001262 -0.000000 -0.002867 6.724326 0.287897 6 N -0.000000 -0.000005 0.000000 0.004171 0.287897 6.789549 7 N -0.000000 0.000024 0.000000 -0.000000 -0.077467 -0.067854 8 N -0.084301 -0.000000 0.000000 -0.014380 0.000082 -0.000017 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000002 -0.000000 0.000197 -0.114734 0.472380 11 C -0.000000 -0.000835 -0.000000 0.000004 0.381893 -0.105608 12 C 0.001348 -0.002258 0.000000 -0.054183 0.256096 -0.052447 13 C 0.000946 0.000470 -0.000033 0.222847 -0.050179 -0.001501 14 C -0.057736 -0.007482 0.000000 -0.049056 0.003596 0.000086 15 C 0.001086 0.000032 -0.000000 -0.006691 -0.000096 0.000000 16 C 0.316809 0.000174 -0.000000 -0.009682 0.000202 -0.000015 17 C 0.316289 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.079380 0.000000 0.000000 0.000414 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003703 -0.000000 -0.000000 0.000076 -0.000000 -0.000000 21 C 0.000250 -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 0.000070 -0.000000 -0.000000 -0.000095 0.000000 0.000000 26 C -0.000211 -0.060726 0.003654 -0.052802 -0.005310 -0.000530 27 C 0.000003 0.003019 -0.039114 -0.009547 0.000660 0.000227 28 C -0.000000 -0.000063 0.285786 0.000837 -0.000023 -0.000009 29 C 0.000000 0.002981 -0.043967 -0.000007 0.000026 0.000001 30 C -0.000001 -0.044544 0.003372 -0.000061 0.000007 0.000004 31 C -0.000034 0.267735 0.000130 0.003241 -0.001527 0.000057 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005625 -0.048911 33 H -0.000000 0.006116 -0.000000 -0.000002 -0.045580 0.003430 34 H 0.000938 0.000002 -0.000000 0.285326 -0.000333 0.001104 35 H -0.002188 0.013775 -0.000000 0.003610 0.000053 -0.000003 36 H -0.028627 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000043 -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 0.000065 0.000000 -0.000001 41 H 0.000001 -0.000016 -0.000965 0.015911 -0.000068 0.000063 42 H -0.000000 -0.000019 -0.001102 0.000000 0.000000 0.000000 43 H 0.000000 -0.000283 -0.000018 0.000000 0.000000 0.000000 44 H 0.000777 0.009936 -0.000000 0.003553 -0.033421 0.003506 45 H -0.000762 0.000188 -0.000000 -0.003922 -0.031779 0.002834 46 H 0.000115 -0.000004 0.000000 0.012809 -0.000001 -0.000000 47 H 0.002411 -0.000001 -0.000000 0.000253 0.000001 0.000000 48 H -0.000242 0.000007 -0.000001 -0.000111 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.084301 -0.000000 -0.000000 -0.000000 0.001348 2 F 0.000024 -0.000000 0.000000 -0.000002 -0.000835 -0.002258 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O -0.000000 -0.014380 -0.000000 0.000197 0.000004 -0.054183 5 N -0.077467 0.000082 0.000000 -0.114734 0.381893 0.256096 6 N -0.067854 -0.000017 -0.000000 0.472380 -0.105608 -0.052447 7 N 6.757487 0.000000 0.000000 0.458764 0.508585 0.006175 8 N 0.000000 6.954366 -0.000000 -0.000000 -0.000001 -0.008061 9 N 0.000000 -0.000000 6.712815 -0.000000 -0.000000 0.000000 10 C 0.458764 -0.000000 -0.000000 4.687512 -0.123596 0.008287 11 C 0.508585 -0.000001 -0.000000 -0.123596 4.690354 -0.035497 12 C 0.006175 -0.008061 0.000000 0.008287 -0.035497 5.011238 13 C -0.000010 -0.000860 -0.000000 0.000407 -0.004992 0.331215 14 C -0.000000 -0.063852 0.000000 0.000010 0.000076 -0.065949 15 C 0.000000 -0.005745 -0.000000 -0.000000 -0.000000 0.005459 16 C -0.000000 0.412887 0.000000 0.000000 -0.000010 -0.008585 17 C -0.000000 -0.104842 -0.000000 0.000000 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-0.000055 -0.000031 35 H 0.000006 0.001649 0.000062 0.005028 -0.003225 -0.003478 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 0.000107 0.000004 -0.000001 42 H -0.005453 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.537590 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000000 0.537812 -0.019659 -0.000016 -0.000007 -0.000009 45 H -0.000000 -0.019659 0.537884 -0.000009 0.000000 -0.000002 46 H 0.000000 -0.000016 -0.000009 0.563684 -0.026829 -0.026325 47 H -0.000000 -0.000007 0.000000 -0.026829 0.564786 -0.025826 48 H -0.000001 -0.000009 -0.000002 -0.026325 -0.025826 0.562838 Mulliken charges: 1 1 S 0.325424 2 F -0.310056 3 F -0.306298 4 O -0.580549 5 N -0.295790 6 N -0.288404 7 N -0.514861 8 N -0.515385 9 N -0.518894 10 C 0.201823 11 C 0.289039 12 C -0.058736 13 C 0.219707 14 C -0.138806 15 C -0.320568 16 C 0.060568 17 C -0.360799 18 C 0.256711 19 C 0.260141 20 C 0.067588 21 C -0.130734 22 C -0.091740 23 C 0.044799 24 C -0.087295 25 C -0.123110 26 C -0.015360 27 C -0.155378 28 C 0.345506 29 C -0.155679 30 C -0.149326 31 C 0.312910 32 H 0.141027 33 H 0.164508 34 H 0.339666 35 H 0.147499 36 H 0.185684 37 H 0.138020 38 H 0.149723 39 H 0.148796 40 H 0.143791 41 H 0.153103 42 H 0.147832 43 H 0.151458 44 H 0.161329 45 H 0.161688 46 H 0.133389 47 H 0.132980 48 H 0.133057 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.325424 2 F -0.310056 3 F -0.306298 4 O -0.240883 5 N -0.295790 6 N -0.288404 7 N -0.514861 8 N -0.515385 9 N -0.518894 10 C 0.342850 11 C 0.453547 12 C 0.264280 13 C 0.219707 14 C 0.008694 15 C 0.078858 16 C 0.060568 17 C -0.175115 18 C 0.256711 19 C 0.260141 20 C 0.067588 21 C 0.007287 22 C 0.057983 23 C 0.044799 24 C 0.061500 25 C 0.020681 26 C -0.015360 27 C -0.002274 28 C 0.345506 29 C -0.007847 30 C 0.002132 31 C 0.312910 Electronic spatial extent (au): = 100057.0874 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7304 Y= 0.7211 Z= -2.2502 Tot= 10.9874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.2111 YY= -196.8665 ZZ= -223.0619 XY= -87.0141 XZ= -81.7153 YZ= 5.1699 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5020 YY= 7.8467 ZZ= -18.3487 XY= -87.0141 XZ= -81.7153 YZ= 5.1699 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -262.4643 YYY= -5153.9577 ZZZ= -3806.4237 XYY= -904.4410 XXY= -1607.2213 XXZ= -1168.9411 XZZ= -919.6911 YZZ= -1423.0867 YYZ= -1073.3284 XYZ= -503.6196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3583.9988 YYYY= -95427.1433 ZZZZ= -57896.6815 XXXY= -1841.2371 XXXZ= -2399.5870 YYYX= -10642.4377 YYYZ= -25726.3948 ZZZX= -11399.5523 ZZZY= -22399.3558 XXYY= -15325.1039 XXZZ= -10413.9528 YYZZ= -20300.2311 XXYZ= -8064.7450 YYXZ= -4438.8602 ZZXY= -4895.0160 N-N= 3.133271625043D+03 E-N=-1.047006128233D+04 KE= 1.783988008168D+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 0.000917902 -0.000652964 0.000649689 2 9 0.001589906 -0.000726275 -0.000947872 3 9 0.002709476 -0.001074262 -0.001700738 4 8 0.003523694 0.000342456 0.000568407 5 7 0.000102508 0.002473124 -0.001876041 6 7 -0.000019488 0.001597198 -0.001335344 7 7 0.003162747 0.000337254 0.000413518 8 7 0.002030831 -0.000099890 -0.000833142 9 7 0.001219609 -0.000738218 0.001079927 10 6 0.003201066 0.000583949 0.000577522 11 6 -0.004559543 -0.003926077 0.001248002 12 6 -0.002837909 -0.001436972 0.000435408 13 6 -0.002427805 0.000578453 -0.000927771 14 6 -0.000052848 0.000523334 0.000077955 15 6 0.000261213 0.000243663 -0.000199632 16 6 -0.001753943 0.000529939 0.000739427 17 6 -0.000220381 0.000005217 -0.000249574 18 6 -0.000257441 0.000389103 -0.000212255 19 6 -0.001782375 0.001145319 -0.001775499 20 6 -0.000395011 0.000106597 -0.000330660 21 6 -0.000869607 0.000527456 0.000924025 22 6 -0.000237481 -0.000047159 0.001540225 23 6 -0.000241252 0.000157176 -0.000128467 24 6 0.001580530 -0.000660047 -0.000848858 25 6 0.000550457 -0.000198688 -0.000317889 26 6 -0.000068981 0.000058689 0.000657137 27 6 0.000675008 0.000207868 -0.000396149 28 6 -0.003198394 0.001082090 0.002167943 29 6 0.000586833 -0.000041496 -0.000489762 30 6 -0.000209647 0.000325301 -0.000091636 31 6 -0.001433547 0.000621060 0.000832749 32 1 0.000433718 0.000098526 0.000092783 33 1 -0.000063085 -0.000097782 0.000333393 34 1 -0.001553815 -0.001480727 0.001021000 35 1 0.000360118 -0.000480285 0.000137118 36 1 -0.000346248 0.000259760 0.000090362 37 1 0.000254512 -0.000381513 0.000087034 38 1 -0.000549482 0.000266635 -0.000155997 39 1 -0.000140206 0.000058924 -0.000464325 40 1 0.000354970 -0.000256780 0.000135636 41 1 -0.000120393 -0.000300859 -0.000491428 42 1 -0.000391877 0.000156876 -0.000059253 43 1 0.000172623 -0.000096672 -0.000219267 44 1 0.000623494 -0.000195940 0.000352124 45 1 -0.000494221 0.000291880 -0.000145622 46 1 -0.000053407 -0.000432079 0.000106316 47 1 0.000221390 0.000420413 0.000061593 48 1 -0.000254218 -0.000063572 -0.000132110 ------------------------------------------------------------------- Cartesian Forces: Max 0.004559543 RMS 0.001118515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004734693 RMS 0.000712829 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=-7.17553642D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06111564 RMS(Int)= 0.00052861 Iteration 2 RMS(Cart)= 0.00121613 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00053 0.00000 -0.00168 -0.00168 3.27620 R2 3.23835 -0.00092 0.00000 -0.00280 -0.00280 3.23554 R3 2.56660 -0.00197 0.00000 -0.00370 -0.00370 2.56290 R4 2.53121 0.00336 0.00000 0.00585 0.00585 2.53707 R5 2.64683 0.00249 0.00000 0.00546 0.00546 2.65229 R6 1.83137 0.00173 0.00000 0.00323 0.00323 1.83459 R7 2.54717 0.00177 0.00000 0.00289 0.00289 2.55006 R8 2.54392 -0.00306 0.00000 -0.00568 -0.00569 2.53823 R9 2.71738 0.00244 0.00000 0.00611 0.00611 2.72349 R10 2.49112 0.00038 0.00000 0.00066 0.00066 2.49179 R11 2.56333 -0.00011 0.00000 0.00011 0.00012 2.56344 R12 2.48332 0.00473 0.00000 0.00759 0.00759 2.49091 R13 2.45687 0.00055 0.00000 0.00086 0.00086 2.45773 R14 2.60013 0.00025 0.00000 0.00058 0.00058 2.60071 R15 2.18950 0.00179 0.00000 0.00139 0.00139 2.19089 R16 2.03510 0.00045 0.00000 0.00124 0.00124 2.03634 R17 2.03633 -0.00012 0.00000 -0.00032 -0.00032 2.03601 R18 2.92365 -0.00014 0.00000 -0.00052 -0.00052 2.92314 R19 2.05484 -0.00065 0.00000 -0.00186 -0.00186 2.05298 R20 2.05564 -0.00030 0.00000 -0.00086 -0.00086 2.05478 R21 2.95115 -0.00086 0.00000 -0.00320 -0.00320 2.94795 R22 2.86662 0.00079 0.00000 0.00256 0.00256 2.86917 R23 2.88938 -0.00004 0.00000 -0.00012 -0.00012 2.88926 R24 2.83258 -0.00020 0.00000 -0.00060 -0.00060 2.83198 R25 2.06074 -0.00059 0.00000 -0.00171 -0.00171 2.05903 R26 2.05591 0.00022 0.00000 0.00064 0.00064 2.05655 R27 2.05753 -0.00040 0.00000 -0.00115 -0.00115 2.05637 R28 2.05704 0.00009 0.00000 0.00027 0.00027 2.05731 R29 2.58322 0.00025 0.00000 0.00048 0.00048 2.58369 R30 2.03334 0.00022 0.00000 0.00060 0.00060 2.03394 R31 2.77040 -0.00031 0.00000 -0.00085 -0.00085 2.76955 R32 2.69879 -0.00097 0.00000 -0.00236 -0.00236 2.69643 R33 2.64111 0.00101 0.00000 0.00218 0.00218 2.64329 R34 2.64014 0.00122 0.00000 0.00263 0.00263 2.64276 R35 2.61006 -0.00023 0.00000 -0.00045 -0.00045 2.60960 R36 2.04337 -0.00034 0.00000 -0.00095 -0.00095 2.04242 R37 2.64153 0.00110 0.00000 0.00242 0.00242 2.64395 R38 2.04157 -0.00006 0.00000 -0.00017 -0.00017 2.04141 R39 2.63946 0.00091 0.00000 0.00198 0.00198 2.64144 R40 2.61238 -0.00041 0.00000 -0.00086 -0.00086 2.61153 R41 2.04165 0.00002 0.00000 0.00007 0.00007 2.04172 R42 2.04076 -0.00008 0.00000 -0.00021 -0.00021 2.04055 R43 2.62798 0.00077 0.00000 0.00165 0.00165 2.62963 R44 2.62573 0.00032 0.00000 0.00072 0.00072 2.62645 R45 2.61305 -0.00003 0.00000 -0.00009 -0.00009 2.61295 R46 2.03738 -0.00007 0.00000 -0.00019 -0.00019 2.03720 R47 2.61276 0.00001 0.00000 -0.00003 -0.00003 2.61273 R48 2.62203 -0.00001 0.00000 -0.00005 -0.00005 2.62197 R49 2.04021 0.00007 0.00000 0.00019 0.00019 2.04040 R50 2.60774 0.00050 0.00000 0.00104 0.00104 2.60878 R51 2.04088 -0.00011 0.00000 -0.00030 -0.00030 2.04058 A1 1.56068 0.00014 0.00000 0.00017 0.00017 1.56085 A2 1.86474 -0.00139 0.00000 -0.00866 -0.00866 1.85608 A3 1.91596 -0.00066 0.00000 -0.00344 -0.00345 1.91252 A4 2.11967 0.00146 0.00000 0.00622 0.00622 2.12589 A5 2.24492 -0.00081 0.00000 -0.00288 -0.00288 2.24204 A6 1.78092 0.00241 0.00000 0.00908 0.00908 1.79000 A7 1.78368 0.00099 0.00000 0.00570 0.00570 1.78939 A8 1.95956 -0.00109 0.00000 -0.00396 -0.00396 1.95561 A9 2.01601 -0.00245 0.00000 -0.01017 -0.01017 2.00584 A10 2.11951 0.00125 0.00000 0.00524 0.00524 2.12475 A11 2.14763 0.00120 0.00000 0.00494 0.00493 2.15256 A12 1.92816 -0.00029 0.00000 -0.00116 -0.00117 1.92699 A13 2.13674 -0.00009 0.00000 -0.00089 -0.00089 2.13585 A14 2.21824 0.00038 0.00000 0.00202 0.00201 2.22026 A15 1.97405 -0.00119 0.00000 -0.00512 -0.00511 1.96893 A16 1.88671 0.00007 0.00000 -0.00138 -0.00137 1.88534 A17 1.87851 0.00060 0.00000 0.00401 0.00401 1.88252 A18 1.92570 0.00071 0.00000 0.00411 0.00411 1.92980 A19 1.89643 0.00021 0.00000 0.00127 0.00128 1.89771 A20 1.90079 -0.00040 0.00000 -0.00293 -0.00293 1.89787 A21 1.92038 -0.00031 0.00000 -0.00613 -0.00616 1.91422 A22 1.92719 -0.00043 0.00000 -0.00509 -0.00514 1.92204 A23 1.86251 0.00057 0.00000 0.00756 0.00757 1.87008 A24 1.90328 -0.00006 0.00000 -0.00310 -0.00313 1.90015 A25 1.93791 -0.00020 0.00000 0.00073 0.00075 1.93866 A26 1.91250 0.00044 0.00000 0.00620 0.00620 1.91870 A27 1.93822 0.00052 0.00000 0.00076 0.00074 1.93895 A28 1.91928 -0.00134 0.00000 -0.01057 -0.01057 1.90870 A29 1.87950 0.00043 0.00000 0.00555 0.00556 1.88506 A30 1.91685 0.00046 0.00000 0.00008 0.00006 1.91690 A31 1.91403 -0.00048 0.00000 -0.00041 -0.00042 1.91361 A32 1.89514 0.00040 0.00000 0.00480 0.00482 1.89995 A33 1.91373 0.00042 0.00000 0.00344 0.00344 1.91716 A34 1.93112 -0.00054 0.00000 -0.00466 -0.00466 1.92646 A35 1.92708 0.00020 0.00000 0.00169 0.00168 1.92876 A36 1.90100 -0.00005 0.00000 -0.00127 -0.00127 1.89972 A37 1.89441 -0.00002 0.00000 0.00251 0.00250 1.89691 A38 1.89587 -0.00001 0.00000 -0.00166 -0.00166 1.89421 A39 1.98504 0.00056 0.00000 0.00232 0.00231 1.98735 A40 2.14216 0.00126 0.00000 0.00498 0.00497 2.14713 A41 2.15597 -0.00181 0.00000 -0.00726 -0.00727 2.14870 A42 1.92917 -0.00014 0.00000 -0.00077 -0.00077 1.92840 A43 2.11098 -0.00028 0.00000 -0.00175 -0.00176 2.10922 A44 2.24270 0.00042 0.00000 0.00264 0.00264 2.24534 A45 1.99028 0.00053 0.00000 0.00224 0.00224 1.99252 A46 2.08533 -0.00014 0.00000 -0.00062 -0.00062 2.08470 A47 2.20752 -0.00039 0.00000 -0.00161 -0.00161 2.20591 A48 2.11673 -0.00047 0.00000 -0.00193 -0.00193 2.11480 A49 2.09139 -0.00009 0.00000 -0.00041 -0.00041 2.09098 A50 2.07506 0.00056 0.00000 0.00234 0.00234 2.07740 A51 2.10858 -0.00031 0.00000 -0.00123 -0.00123 2.10735 A52 2.09496 0.00042 0.00000 0.00227 0.00227 2.09723 A53 2.07946 -0.00010 0.00000 -0.00098 -0.00098 2.07848 A54 2.09217 -0.00061 0.00000 -0.00255 -0.00255 2.08962 A55 2.10305 -0.00033 0.00000 -0.00269 -0.00269 2.10036 A56 2.08792 0.00095 0.00000 0.00524 0.00524 2.09316 A57 2.09470 -0.00039 0.00000 -0.00166 -0.00166 2.09304 A58 2.09839 -0.00083 0.00000 -0.00340 -0.00340 2.09499 A59 2.09010 0.00122 0.00000 0.00506 0.00506 2.09516 A60 2.09331 -0.00086 0.00000 -0.00375 -0.00375 2.08956 A61 2.08816 0.00092 0.00000 0.00494 0.00494 2.09309 A62 2.10172 -0.00006 0.00000 -0.00119 -0.00119 2.10052 A63 2.10710 0.00001 0.00000 0.00015 0.00014 2.10724 A64 2.07833 0.00045 0.00000 0.00279 0.00279 2.08112 A65 2.09773 -0.00047 0.00000 -0.00293 -0.00293 2.09480 A66 2.10060 0.00088 0.00000 0.00344 0.00344 2.10404 A67 2.13658 -0.00023 0.00000 -0.00100 -0.00100 2.13558 A68 2.04600 -0.00065 0.00000 -0.00245 -0.00244 2.04356 A69 2.09019 0.00008 0.00000 0.00038 0.00037 2.09057 A70 2.08740 0.00034 0.00000 0.00221 0.00219 2.08960 A71 2.10555 -0.00042 0.00000 -0.00251 -0.00253 2.10302 A72 2.07184 -0.00056 0.00000 -0.00216 -0.00217 2.06968 A73 2.07432 0.00007 0.00000 0.00035 0.00035 2.07467 A74 2.13702 0.00049 0.00000 0.00182 0.00182 2.13884 A75 2.06503 -0.00033 0.00000 -0.00164 -0.00164 2.06338 A76 2.09480 0.00058 0.00000 0.00340 0.00340 2.09820 A77 2.12333 -0.00025 0.00000 -0.00173 -0.00174 2.12159 A78 2.07739 0.00004 0.00000 0.00021 0.00020 2.07760 A79 2.12432 -0.00030 0.00000 -0.00181 -0.00181 2.12251 A80 2.08146 0.00026 0.00000 0.00162 0.00162 2.08307 A81 2.07659 -0.00047 0.00000 -0.00197 -0.00197 2.07462 A82 2.05562 0.00008 0.00000 0.00022 0.00021 2.05583 A83 2.15071 0.00039 0.00000 0.00169 0.00169 2.15241 A84 3.13958 0.00012 0.00000 0.00688 0.00688 3.14646 A85 3.14421 -0.00013 0.00000 -0.00724 -0.00724 3.13696 D1 -0.00065 -0.00002 0.00000 -0.00177 -0.00178 -0.00242 D2 3.13545 0.00007 0.00000 0.00490 0.00492 3.14037 D3 0.00628 0.00002 0.00000 0.00126 0.00126 0.00754 D4 -3.10944 -0.00010 0.00000 -0.00349 -0.00348 -3.11291 D5 1.14841 0.00069 0.00000 0.04364 0.04366 1.19207 D6 -0.95341 0.00124 0.00000 0.05472 0.05470 -0.89871 D7 -3.03071 0.00060 0.00000 0.04560 0.04560 -2.98511 D8 0.00644 0.00002 0.00000 0.00082 0.00083 0.00727 D9 3.07641 -0.00005 0.00000 -0.00082 -0.00082 3.07559 D10 -0.00874 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-0.00076 0.00956 D29 3.14081 0.00000 0.00000 -0.00001 -0.00001 3.14080 D30 1.20655 0.00060 0.00000 0.03873 0.03873 1.24528 D31 -2.96044 -0.00017 0.00000 0.02664 0.02665 -2.93379 D32 -0.85144 0.00022 0.00000 0.03279 0.03279 -0.81865 D33 -2.96093 0.00038 0.00000 0.03639 0.03638 -2.92455 D34 -0.84474 -0.00038 0.00000 0.02430 0.02430 -0.82044 D35 1.26426 0.00000 0.00000 0.03045 0.03044 1.29470 D36 -0.87818 0.00045 0.00000 0.03605 0.03605 -0.84214 D37 1.23800 -0.00032 0.00000 0.02396 0.02397 1.26197 D38 -2.93618 0.00006 0.00000 0.03011 0.03011 -2.90607 D39 -0.96035 -0.00061 0.00000 -0.04857 -0.04856 -1.00892 D40 1.16495 -0.00059 0.00000 -0.05513 -0.05511 1.10983 D41 -3.05618 -0.00060 0.00000 -0.05201 -0.05201 -3.10819 D42 -3.07239 0.00009 0.00000 -0.03581 -0.03581 -3.10821 D43 -0.94709 0.00010 0.00000 -0.04237 -0.04236 -0.98946 D44 1.11497 0.00009 0.00000 -0.03925 -0.03926 1.07571 D45 1.08631 0.00010 0.00000 -0.03863 -0.03864 1.04767 D46 -3.07157 0.00012 0.00000 -0.04519 -0.04519 -3.11676 D47 -1.00951 0.00010 0.00000 -0.04207 -0.04208 -1.05159 D48 0.06410 0.00025 0.00000 0.02950 0.02952 0.09362 D49 -3.07967 0.00021 0.00000 0.02698 0.02699 -3.05268 D50 2.15691 0.00011 0.00000 0.02714 0.02714 2.18405 D51 -0.98687 0.00007 0.00000 0.02462 0.02462 -0.96225 D52 -2.02273 0.00020 0.00000 0.02781 0.02780 -1.99492 D53 1.11669 0.00015 0.00000 0.02529 0.02528 1.14196 D54 1.01117 -0.00033 0.00000 0.00268 0.00268 1.01385 D55 3.10837 -0.00047 0.00000 0.00037 0.00037 3.10873 D56 -1.07535 -0.00070 0.00000 -0.00364 -0.00364 -1.07899 D57 -1.11555 0.00070 0.00000 0.01545 0.01546 -1.10009 D58 0.98165 0.00057 0.00000 0.01314 0.01314 0.99479 D59 3.08112 0.00034 0.00000 0.00913 0.00913 3.09025 D60 3.08635 0.00022 0.00000 0.00977 0.00977 3.09612 D61 -1.09964 0.00008 0.00000 0.00746 0.00746 -1.09218 D62 0.99983 -0.00015 0.00000 0.00345 0.00344 1.00328 D63 2.30278 0.00009 0.00000 0.01992 0.01991 2.32269 D64 -0.84485 0.00020 0.00000 0.02727 0.02726 -0.81759 D65 -1.84243 0.00017 0.00000 0.01395 0.01396 -1.82846 D66 1.29313 0.00027 0.00000 0.02131 0.02131 1.31444 D67 0.25040 0.00011 0.00000 0.01642 0.01643 0.26683 D68 -2.89723 0.00021 0.00000 0.02378 0.02378 -2.87345 D69 -0.01062 -0.00002 0.00000 -0.00059 -0.00060 -0.01121 D70 -3.14018 -0.00002 0.00000 -0.00142 -0.00142 3.14159 D71 3.10262 0.00009 0.00000 0.00452 0.00452 3.10715 D72 -0.02694 0.00009 0.00000 0.00369 0.00370 -0.02324 D73 2.88011 0.00010 0.00000 0.00817 0.00817 2.88828 D74 -0.26209 0.00012 0.00000 0.00894 0.00894 -0.25315 D75 -0.27411 0.00011 0.00000 0.00905 0.00905 -0.26506 D76 2.86688 0.00013 0.00000 0.00983 0.00983 2.87670 D77 3.13005 0.00005 0.00000 0.00217 0.00217 3.13222 D78 -0.03216 0.00012 0.00000 0.00537 0.00537 -0.02679 D79 -0.01094 0.00003 0.00000 0.00140 0.00140 -0.00954 D80 3.11003 0.00010 0.00000 0.00460 0.00460 3.11464 D81 -3.13320 -0.00006 0.00000 -0.00261 -0.00261 -3.13582 D82 0.00074 -0.00005 0.00000 -0.00228 -0.00228 -0.00154 D83 0.00780 -0.00004 0.00000 -0.00185 -0.00185 0.00594 D84 -3.14145 -0.00004 0.00000 -0.00152 -0.00152 3.14022 D85 0.00616 0.00001 0.00000 0.00033 0.00033 0.00649 D86 3.13793 0.00003 0.00000 0.00114 0.00113 3.13907 D87 -3.11500 -0.00007 0.00000 -0.00287 -0.00287 -3.11787 D88 0.01678 -0.00005 0.00000 -0.00207 -0.00207 0.01471 D89 3.14086 -0.00004 0.00000 -0.00159 -0.00158 3.13928 D90 0.00188 -0.00004 0.00000 -0.00166 -0.00166 0.00022 D91 0.00900 -0.00005 0.00000 -0.00234 -0.00234 0.00666 D92 -3.12998 -0.00005 0.00000 -0.00241 -0.00241 -3.13240 D93 3.13923 0.00002 0.00000 0.00114 0.00114 3.14037 D94 0.00003 0.00005 0.00000 0.00210 0.00210 0.00213 D95 -0.00497 0.00003 0.00000 0.00122 0.00121 -0.00376 D96 3.13901 0.00005 0.00000 0.00217 0.00217 3.14119 D97 0.00007 0.00001 0.00000 0.00055 0.00055 0.00063 D98 -3.13378 0.00000 0.00000 0.00019 0.00019 -3.13359 D99 3.13925 -0.00001 0.00000 -0.00040 -0.00040 3.13885 D100 0.00540 -0.00002 0.00000 -0.00077 -0.00077 0.00463 D101 3.13456 -0.00004 0.00000 -0.00189 -0.00189 3.13267 D102 -0.01707 0.00017 0.00000 0.00686 0.00687 -0.01020 D103 -0.00496 0.00000 0.00000 0.00050 0.00050 -0.00446 D104 3.12660 0.00021 0.00000 0.00925 0.00926 3.13586 D105 0.03258 0.00007 0.00000 0.00343 0.00343 0.03601 D106 -3.13462 0.00001 0.00000 0.00075 0.00075 -3.13387 D107 -3.11112 0.00003 0.00000 0.00099 0.00099 -3.11013 D108 0.00486 -0.00003 0.00000 -0.00169 -0.00169 0.00317 D109 -3.13947 -0.00003 0.00000 -0.00123 -0.00123 -3.14070 D110 -0.00047 0.00003 0.00000 0.00105 0.00105 0.00059 D111 0.01227 -0.00024 0.00000 -0.01010 -0.01009 0.00218 D112 -3.13192 -0.00018 0.00000 -0.00781 -0.00780 -3.13972 D113 -3.13798 0.00002 0.00000 0.00084 0.00084 -3.13714 D114 -0.00493 0.00009 0.00000 0.00369 0.00370 -0.00124 D115 0.00621 -0.00003 0.00000 -0.00145 -0.00145 0.00476 D116 3.13925 0.00003 0.00000 0.00141 0.00141 3.14066 D117 -0.00627 0.00000 0.00000 0.00028 0.00028 -0.00599 D118 3.12993 0.00004 0.00000 0.00172 0.00172 3.13165 D119 -3.13916 -0.00006 0.00000 -0.00265 -0.00264 3.14138 D120 -0.00296 -0.00003 0.00000 -0.00121 -0.00121 -0.00417 D121 3.11709 -0.00004 0.00000 -0.00138 -0.00138 3.11571 D122 0.00082 0.00003 0.00000 0.00131 0.00131 0.00213 D123 -0.01925 -0.00007 0.00000 -0.00277 -0.00277 -0.02202 D124 -3.13552 -0.00000 0.00000 -0.00008 -0.00008 -3.13560 Item Value Threshold Converged? Maximum Force 0.004735 0.000002 NO RMS Force 0.000713 0.000001 NO Maximum Displacement 0.253970 0.000006 NO RMS Displacement 0.061082 0.000004 NO Predicted change in Energy=-3.751005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.929617 8.050261 6.703028 2 9 0 -1.681405 11.063528 3.013679 3 9 0 2.347651 9.127545 -0.033286 4 8 0 1.135898 8.317478 4.530461 5 7 0 1.048424 11.285152 5.000491 6 7 0 2.314045 11.080809 5.421701 7 7 0 2.179060 12.985511 4.221520 8 7 0 -0.487229 7.332155 6.500886 9 7 0 3.630058 4.049236 11.986002 10 6 0 2.951312 12.126564 4.932838 11 6 0 0.990243 12.419538 4.283622 12 6 0 0.002128 10.324651 5.244994 13 6 0 0.032475 9.138959 4.252028 14 6 0 -1.291428 8.326449 4.395788 15 6 0 -1.294922 7.111454 3.467672 16 6 0 -1.448661 7.880386 5.817817 17 6 0 -2.179367 7.329892 8.063080 18 6 0 -0.878363 7.017125 7.782214 19 6 0 2.861232 4.552067 11.278753 20 6 0 0.081396 6.389174 8.694617 21 6 0 -0.162644 6.325607 10.070463 22 6 0 0.742684 5.722059 10.920824 23 6 0 1.921560 5.174165 10.403525 24 6 0 2.180028 5.238764 9.031359 25 6 0 1.264824 5.841467 8.189355 26 6 0 0.187402 9.627479 2.822838 27 6 0 1.221659 9.153597 2.021507 28 6 0 1.341506 9.601363 0.718800 29 6 0 0.466146 10.516008 0.163154 30 6 0 -0.565559 11.000947 0.954066 31 6 0 -0.682477 10.549957 2.253582 32 1 0 4.005007 12.277590 5.100475 33 1 0 0.072639 12.781951 3.850641 34 1 0 0.955199 7.898377 5.387318 35 1 0 -2.120523 8.985390 4.139638 36 1 0 -2.730297 7.160416 8.972037 37 1 0 -1.059409 6.765039 10.483801 38 1 0 0.548779 5.678661 11.982658 39 1 0 3.091167 4.815380 8.633990 40 1 0 1.456123 5.887495 7.127620 41 1 0 1.924340 8.440723 2.421775 42 1 0 0.595538 10.840658 -0.858453 43 1 0 -1.274815 11.723524 0.578740 44 1 0 -0.950470 10.844076 5.190252 45 1 0 0.132343 9.939091 6.253309 46 1 0 -0.441383 6.474056 3.690256 47 1 0 -2.208282 6.535196 3.601271 48 1 0 -1.233374 7.426039 2.427251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924339 0.000000 3 F 8.624849 5.409743 0.000000 4 O 4.617343 4.216470 4.790861 0.000000 5 N 5.402588 3.383564 5.628692 3.005938 0.000000 6 N 6.190477 4.665028 5.794243 3.133422 1.349433 7 N 7.524171 4.478402 5.745929 4.793137 2.185488 8 N 2.553780 5.244980 7.345433 2.736417 4.498400 9 N 9.324556 12.566404 13.110952 8.945603 10.383673 10 C 7.371237 5.125942 5.832745 4.238722 2.081714 11 C 6.348968 3.254107 5.596023 4.112060 1.343175 12 C 3.986707 2.891192 5.898711 2.413449 1.441207 13 C 3.995829 2.859171 4.870738 1.403531 2.489677 14 C 2.843114 3.090941 5.788035 2.431075 3.820274 15 C 3.744477 3.996795 5.439639 2.914259 5.025988 16 C 1.733692 4.248500 7.085393 2.920321 4.300684 17 C 1.712177 6.299561 9.448629 4.944260 5.953333 18 C 2.537648 6.305330 8.714533 4.040057 5.446700 19 C 8.167530 11.460634 12.213148 7.917988 9.382818 20 C 3.973894 7.565059 9.423952 4.708559 6.209050 21 C 4.687237 8.634393 10.781381 6.028713 7.195025 22 C 6.057733 9.845327 11.582995 6.908513 8.129688 23 C 6.745333 10.113149 11.168607 6.707500 8.203615 24 C 6.279658 9.222311 9.865014 5.552186 7.354401 25 C 4.968025 7.920721 8.920910 4.419814 6.312637 26 C 5.221043 2.364550 3.615807 2.351962 2.869043 27 C 6.353509 3.613865 2.343227 2.645997 3.667136 28 C 7.513946 4.067233 1.342559 4.027332 4.610198 29 C 7.770525 3.610712 2.346589 4.935126 4.932591 30 C 6.880834 2.343295 3.601569 4.783990 4.365692 31 C 5.576350 1.356230 4.053973 3.670781 3.328970 32 H 8.278133 6.177697 6.247009 4.923331 3.120307 33 H 6.287968 2.594253 5.797867 4.639418 2.124788 34 H 4.104382 4.754369 5.729985 0.970825 3.410069 35 H 2.846061 2.404011 6.115397 3.347107 4.009014 36 H 2.445395 7.199756 10.523830 6.001154 6.860419 37 H 4.409503 8.640984 11.304804 6.532357 7.412224 38 H 6.752645 10.696406 12.629872 7.927377 8.968447 39 H 7.102317 9.664610 9.709235 5.738180 7.696301 40 H 4.908416 7.318464 7.910203 3.571078 5.815977 41 H 6.484018 4.497872 2.584229 2.254637 3.937992 42 H 8.797103 4.497504 2.585645 5.974849 5.893208 43 H 7.330630 2.555355 4.498438 5.747068 5.014129 44 H 3.743116 2.306490 6.411663 3.342447 2.055756 45 H 3.625675 3.879335 6.714721 2.570011 2.054419 46 H 4.213374 4.801944 5.355789 2.567482 5.204121 47 H 3.526562 4.596592 6.378621 3.901726 5.926721 48 H 4.642107 3.711597 4.666166 3.291140 5.169227 6 7 8 9 10 6 N 0.000000 7 N 2.255337 0.000000 8 N 4.802519 6.653198 0.000000 9 N 9.709015 11.926843 7.603690 0.000000 10 C 1.318597 1.356516 6.104810 10.744815 0.000000 11 C 2.199971 1.318131 5.742878 11.677210 2.086410 12 C 2.438844 3.587019 3.282038 9.898682 3.470161 13 C 3.216283 4.405079 2.931211 9.932887 4.231890 14 C 4.651713 5.812187 2.463086 10.006344 5.721026 15 C 5.709523 6.865958 3.146659 10.305074 6.732648 16 C 4.955560 6.463035 1.300573 8.861016 6.178428 17 C 6.421606 8.107990 2.302995 7.739602 7.689626 18 C 5.681287 7.592628 1.376238 6.841495 6.992261 19 C 8.788001 11.017844 6.462902 1.159368 9.881891 20 C 6.140696 8.241387 2.454588 5.376014 7.436736 21 C 7.096262 9.167772 3.722953 4.820346 8.351228 22 C 7.837458 9.985068 4.862196 3.502837 9.041665 23 C 7.736993 9.964969 5.068508 2.586245 8.906439 24 C 6.868557 9.118478 4.230820 3.499640 8.051990 25 C 6.017598 8.222950 2.853554 4.818812 7.276784 26 C 3.659079 4.147214 4.387673 11.266421 4.282139 27 C 4.058174 4.521088 5.128625 11.451901 4.506227 28 C 5.025124 4.941964 6.475037 12.767671 5.169742 29 C 5.602325 5.050035 7.156304 13.842297 5.614252 30 C 5.315849 4.706132 6.650818 13.697923 5.428261 31 C 4.392941 4.241827 5.332163 12.473064 4.782105 32 H 2.096383 2.146578 6.826322 10.735775 1.077583 33 H 3.222734 2.148488 6.085847 12.453901 3.144430 34 H 3.460567 5.360584 1.908203 8.094034 4.697722 35 H 5.069503 5.873166 3.313054 10.908722 6.018276 36 H 7.308882 8.977802 3.341771 7.695294 8.559114 37 H 7.458614 9.402027 4.063572 5.623460 8.697414 38 H 8.680180 10.783466 5.818692 3.485588 9.851273 39 H 7.083666 9.330212 4.867156 3.480426 8.195822 40 H 5.533236 7.703888 2.501291 5.631080 6.780755 41 H 4.015156 4.894799 4.866594 10.661570 4.576629 42 H 6.515464 5.737078 8.224466 14.842902 6.382967 43 H 6.061952 5.176071 7.414596 14.597195 6.081180 44 H 3.281260 3.913839 3.777029 10.645812 4.115207 45 H 2.599023 4.194984 2.690963 8.932423 3.804638 46 H 5.640253 7.039034 2.939060 9.553836 6.708594 47 H 6.665434 7.825602 3.464813 10.515224 7.723851 48 H 5.908320 6.765488 4.142468 11.243909 6.773809 11 12 13 14 15 11 C 0.000000 12 C 2.507819 0.000000 13 C 3.417676 1.546858 0.000000 14 C 4.687427 2.527301 1.559987 0.000000 15 C 5.836395 3.894336 2.547150 1.528929 0.000000 16 C 5.376421 2.899542 2.495889 1.498619 2.477513 17 C 7.087682 4.655010 4.763307 3.902639 4.684841 18 C 6.702081 4.260572 4.218296 3.654153 4.335631 19 C 10.692500 8.826293 8.855299 8.880639 9.210704 20 C 7.526498 5.233943 5.224970 4.910968 5.453154 21 C 8.482492 6.269343 6.465850 6.122047 6.745107 22 C 9.432389 7.344884 7.526782 7.314134 7.850588 23 C 9.529742 7.538048 7.558383 7.506869 7.887008 24 C 8.690230 6.704182 6.531884 6.563026 6.821793 25 C 7.655140 5.510227 5.281542 5.205834 5.519009 26 C 3.251773 2.527294 1.518301 2.520673 2.990565 27 C 3.979584 3.639986 2.527765 3.554855 3.548933 28 C 4.557790 4.775303 3.796193 4.698722 4.550462 29 C 4.569065 5.106567 4.336268 5.079215 5.060848 30 C 3.939398 4.380834 3.834214 4.418741 4.688106 31 C 3.227133 3.077011 2.548697 3.147039 3.697622 32 H 3.126692 4.456220 5.133408 6.645323 7.579199 33 H 1.077410 2.826220 3.665258 4.691414 5.845633 34 H 4.654060 2.610634 1.918163 2.492731 3.060610 35 H 4.635835 2.742458 2.161391 1.089594 2.155177 36 H 7.967560 5.600837 5.816015 4.936803 5.688649 37 H 8.638093 6.422055 6.757418 6.289334 7.028622 38 H 10.242532 8.202449 8.485451 8.243648 8.829333 39 H 9.009040 7.167951 6.873901 7.035417 7.155457 40 H 7.139534 5.034554 4.568131 4.578257 4.739361 41 H 4.491100 3.900597 2.723328 3.775043 3.636552 42 H 5.393476 6.153898 5.415702 6.122821 6.016324 43 H 4.397848 5.036006 4.677823 5.109820 5.442199 44 H 2.659026 1.086389 2.180337 2.661930 4.125336 45 H 3.281505 1.087342 2.157617 2.842203 4.218103 46 H 6.144134 4.176242 2.764387 2.156782 1.088278 47 H 6.732135 4.684838 3.496292 2.163438 1.088186 48 H 5.772833 4.227066 2.804688 2.165467 1.088681 16 17 18 19 20 16 C 0.000000 17 C 2.424497 0.000000 18 C 2.220207 1.367231 0.000000 19 C 7.711985 6.592761 5.682153 0.000000 20 C 3.583401 2.528802 1.465584 4.216659 0.000000 21 C 4.707035 3.017507 2.495303 3.707996 1.398767 22 C 5.958276 4.392062 3.762428 2.446475 2.416266 23 C 6.301646 5.190611 4.255272 1.426890 2.789770 24 C 5.520181 4.930994 3.751890 2.446707 2.416835 25 C 4.140578 3.754172 2.478142 3.708834 1.398491 26 C 3.833919 6.191982 5.704841 10.218203 6.706388 27 C 4.812862 7.168925 6.493100 10.467038 7.312498 28 C 6.061911 8.455447 7.842061 11.803287 8.690207 29 C 6.525963 8.919580 8.491169 12.839843 9.484969 30 C 5.845839 8.162052 7.911529 12.646348 9.033445 31 C 4.518564 6.808801 6.563920 11.401153 7.706007 32 H 7.042193 8.455959 7.662344 9.958064 7.936373 33 H 5.496315 7.248526 7.042364 11.431715 8.020710 34 H 2.442170 4.160334 3.142305 7.038449 3.738910 35 H 2.118659 4.258818 4.322660 9.769298 5.686529 36 H 3.479950 1.076312 2.205872 6.587080 2.928719 37 H 4.813203 2.726399 2.719355 4.571720 2.154968 38 H 6.844167 5.052963 4.633783 2.666859 3.396246 39 H 6.159150 5.867473 4.618481 2.667766 3.396943 40 H 3.758320 4.021490 2.674768 4.581441 2.144070 41 H 4.819151 7.063900 6.214184 9.718306 6.852288 42 H 7.583833 9.980948 9.563102 13.856100 10.551834 43 H 6.499836 8.725685 8.613792 13.528746 9.806226 44 H 3.070097 4.702428 4.622664 9.549257 5.761204 45 H 2.632013 3.927747 3.449197 7.856332 4.308653 46 H 2.742058 4.782743 4.150903 8.496269 5.032308 47 H 2.701783 4.532121 4.413754 9.411509 5.586244 48 H 3.427639 5.715480 5.382274 10.167330 6.487186 21 22 23 24 25 21 C 0.000000 22 C 1.380943 0.000000 23 C 2.404299 1.399119 0.000000 24 C 2.783716 2.422727 1.397790 0.000000 25 C 2.410524 2.783489 2.403985 1.381962 0.000000 26 C 7.972011 9.007664 8.961368 7.859841 6.655391 27 C 8.642888 9.550011 9.305050 8.085939 7.001030 28 C 10.022308 10.931097 10.664448 9.425180 8.363725 29 C 10.775417 11.780742 11.641250 10.460963 9.322506 30 C 10.253284 11.354049 11.376705 10.294836 9.073034 31 C 8.900505 10.023012 10.104540 9.074192 7.822740 32 H 8.803192 9.353834 9.106137 8.266043 7.646794 33 H 8.968051 10.013917 10.209663 9.390453 8.271401 34 H 5.065079 5.949892 5.789431 4.674695 3.489721 35 H 6.788403 8.051817 8.372583 7.514045 6.143698 36 H 2.914840 4.234176 5.256817 5.273287 4.279394 37 H 1.080803 2.127519 3.379867 3.864331 3.394043 38 H 2.140362 1.080266 2.152372 3.400684 3.863726 39 H 3.864133 3.401036 2.151270 1.080431 2.141514 40 H 3.387134 3.863258 3.384823 2.137548 1.079812 41 H 8.205587 9.001182 8.624311 7.348776 6.360509 42 H 11.849124 12.844184 12.676735 11.476070 10.358700 43 H 10.975757 12.126277 12.232633 11.199769 9.948358 44 H 6.697291 7.870279 8.220381 7.481553 6.239251 45 H 5.264499 6.319935 6.567352 5.831265 4.671329 46 H 6.388018 7.365366 7.234721 6.076604 4.853164 47 H 6.788153 7.933804 8.073330 7.100976 5.796054 48 H 7.795903 8.885332 8.868229 7.749175 6.477167 26 27 28 29 30 26 C 0.000000 27 C 1.391540 0.000000 28 C 2.399920 1.382716 0.000000 29 C 2.817996 2.424961 1.382596 0.000000 30 C 2.438375 2.783214 2.377201 1.387489 0.000000 31 C 1.389859 2.372639 2.711437 2.385451 1.380508 32 H 5.175405 5.194844 5.784074 6.324859 6.301793 33 H 3.319675 4.222669 4.640538 4.345907 3.459684 34 H 3.186827 3.602119 4.984422 5.863706 5.620709 35 H 2.733635 3.960423 4.905833 4.984583 4.077775 36 H 7.239614 8.240182 9.521225 9.953575 9.150061 37 H 8.272753 9.083991 10.448175 11.086606 10.440433 38 H 9.981285 10.571305 11.953682 12.771352 12.296272 39 H 8.084406 8.126507 9.413670 10.542435 10.517324 40 H 5.841941 6.065870 7.408031 8.420627 8.267246 41 H 2.141541 1.078037 2.141706 3.396248 3.861155 42 H 3.897471 3.395934 2.140104 1.079732 2.158487 43 H 3.401097 3.862446 3.371694 2.159109 1.079829 44 H 2.894738 4.197238 5.176038 5.233177 4.256528 45 H 3.445035 4.439793 5.675115 6.126520 5.449457 46 H 3.330445 3.567964 4.667793 5.440719 5.291020 47 H 3.988418 4.595234 5.505544 5.900854 5.445104 48 H 2.649799 3.029236 3.779001 4.190753 3.923801 31 32 33 34 35 31 C 0.000000 32 H 5.749959 0.000000 33 H 2.846506 4.156921 0.000000 34 H 4.419634 5.344260 5.195151 0.000000 35 H 2.841312 7.020250 4.394014 3.492616 0.000000 36 H 7.798730 9.302622 8.104740 5.194004 5.201387 37 H 9.066652 9.220451 9.026825 5.596180 6.804727 38 H 10.949906 10.141786 10.808013 6.970712 8.920347 39 H 9.372052 8.306949 9.770271 4.960655 8.046731 40 H 7.075903 7.172129 7.757973 2.706145 5.596193 41 H 3.357477 5.121148 4.931199 3.166673 4.428163 42 H 3.376772 7.014134 5.120313 6.913467 5.983303 43 H 2.129136 6.973493 3.693404 6.536600 4.570842 44 H 2.963504 5.159435 2.568398 3.513909 2.434652 45 H 4.127337 4.668526 3.722665 2.364646 3.233041 46 H 4.328409 7.445811 6.330836 2.618997 3.054219 47 H 4.501405 8.592303 6.654828 3.880185 2.510177 48 H 3.176871 7.623930 5.693637 3.711462 2.480096 36 37 38 39 40 36 H 0.000000 37 H 2.287711 0.000000 38 H 4.691671 2.452154 0.000000 39 H 6.285134 4.944719 4.292152 0.000000 40 H 4.748507 4.285083 4.943509 2.468187 0.000000 41 H 8.137000 8.758249 10.046474 7.286714 5.374307 42 H 11.011080 12.165370 13.839889 11.516883 9.436725 43 H 9.663737 11.078953 13.035153 11.474811 9.187224 44 H 5.571269 6.683717 8.664066 8.033637 5.840615 45 H 4.827755 5.421433 7.151931 6.377672 4.351120 46 H 5.797191 6.827801 8.389100 6.298461 3.969893 47 H 5.432175 6.981544 8.864688 7.508008 5.126648 48 H 6.719044 8.085491 9.875991 8.002549 5.629740 41 42 43 44 45 41 H 0.000000 42 H 4.276131 0.000000 43 H 4.940461 2.518570 0.000000 44 H 4.658874 6.243154 4.705812 0.000000 45 H 4.487429 7.183629 6.112694 1.766797 0.000000 46 H 3.327682 6.390083 6.158982 4.648250 4.347973 47 H 4.701150 6.803495 6.076661 4.761659 4.909005 48 H 3.316741 5.079408 4.678364 4.404223 4.776958 46 47 48 46 H 0.000000 47 H 1.770195 0.000000 48 H 1.768814 1.767023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369264 0.0709941 0.0661712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3137.3873711665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3137.3474624291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.027232 -0.015431 0.017860 Rot= 1.000000 0.000471 0.000139 -0.000508 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 39530700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2408 1386. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1271 221. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55958340 A.U. after 10 cycles NFock= 10 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 0.000989767 -0.000475134 -0.000431610 2 9 -0.000249015 -0.000806171 -0.000069942 3 9 0.000805527 -0.000400056 -0.000496641 4 8 0.002889855 0.002520244 -0.003662573 5 7 0.002472398 0.001722196 0.000094763 6 7 0.000209814 -0.001804456 0.001064596 7 7 0.000570905 0.001394424 -0.000489284 8 7 -0.001250873 -0.000872629 0.001998679 9 7 -0.000128271 -0.000177789 0.000208982 10 6 -0.002837977 -0.000232441 -0.000786480 11 6 -0.000190803 -0.000433423 0.000584554 12 6 -0.000645292 -0.000199061 0.000072539 13 6 -0.000111991 0.000026774 -0.000276220 14 6 0.000915045 -0.000194862 -0.000682200 15 6 -0.000311486 -0.000059549 -0.000172392 16 6 -0.002397289 0.001543057 -0.000188582 17 6 0.000421765 -0.000037685 -0.000173841 18 6 0.000076469 -0.000259667 0.000913320 19 6 0.000441108 0.000259401 -0.000345844 20 6 0.000145242 -0.000094345 -0.000024413 21 6 -0.000118162 0.000058340 -0.000224917 22 6 0.000386300 -0.000214809 0.000080173 23 6 -0.000566059 0.000046301 0.000152675 24 6 0.000351423 -0.000218163 0.000207535 25 6 -0.000389704 0.000345181 0.000086888 26 6 0.000142887 -0.000305364 0.000328928 27 6 -0.000192434 -0.000191739 0.000112164 28 6 -0.001185644 0.000604148 0.000908643 29 6 0.000450031 -0.000265230 -0.000349627 30 6 -0.000057494 -0.000028177 0.000214507 31 6 -0.000211755 0.000120849 0.000095098 32 1 -0.000215533 -0.000120559 -0.000015256 33 1 0.000330685 0.000209924 0.000041245 34 1 -0.000756220 -0.001903497 0.001342435 35 1 -0.000056814 0.000267687 -0.000261862 36 1 -0.000025490 0.000101688 -0.000115775 37 1 0.000037609 -0.000085345 -0.000023407 38 1 -0.000001301 -0.000000787 -0.000086208 39 1 -0.000096690 0.000019890 0.000038935 40 1 0.000076130 -0.000120930 -0.000002688 41 1 0.000045548 -0.000140739 0.000050075 42 1 -0.000113608 0.000053409 0.000053022 43 1 0.000028546 0.000000779 -0.000032219 44 1 0.000503648 0.000508423 0.000087252 45 1 -0.000035473 0.000034973 -0.000034678 46 1 0.000073589 0.000014534 0.000069717 47 1 -0.000072405 -0.000154406 -0.000005417 48 1 -0.000146509 -0.000055206 0.000145351 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662573 RMS 0.000774337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002854300 RMS 0.000646302 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= -1.08D-04 DEPred=-3.75D-04 R= 2.89D-01 Trust test= 2.89D-01 RLast= 2.14D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00222 0.00332 0.00386 0.00634 0.00783 Eigenvalues --- 0.01007 0.01213 0.01321 0.01377 0.01538 Eigenvalues --- 0.01717 0.01734 0.01747 0.01759 0.01846 Eigenvalues --- 0.02048 0.02120 0.02125 0.02185 0.02193 Eigenvalues --- 0.02219 0.02227 0.02227 0.02231 0.02256 Eigenvalues --- 0.02262 0.02265 0.02281 0.02292 0.02294 Eigenvalues --- 0.02298 0.02310 0.02317 0.02331 0.02392 Eigenvalues --- 0.02491 0.02548 0.02585 0.04237 0.04464 Eigenvalues --- 0.04739 0.05147 0.05421 0.05635 0.05690 Eigenvalues --- 0.05828 0.06665 0.07149 0.09557 0.12750 Eigenvalues --- 0.15326 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16306 Eigenvalues --- 0.17100 0.17492 0.18433 0.21984 0.22135 Eigenvalues --- 0.22368 0.22826 0.23345 0.23491 0.23622 Eigenvalues --- 0.23805 0.24271 0.24545 0.24778 0.24965 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26445 0.27703 0.29496 0.29844 Eigenvalues --- 0.31069 0.31560 0.33365 0.34515 0.34900 Eigenvalues --- 0.34973 0.35028 0.35059 0.35087 0.35569 Eigenvalues --- 0.35828 0.35950 0.35958 0.35996 0.36005 Eigenvalues --- 0.36042 0.36219 0.36259 0.36296 0.36463 Eigenvalues --- 0.36688 0.39079 0.41242 0.42160 0.42923 Eigenvalues --- 0.43577 0.43801 0.44540 0.46073 0.46116 Eigenvalues --- 0.47192 0.47308 0.47453 0.47814 0.47934 Eigenvalues --- 0.48458 0.48811 0.48922 0.49686 0.52000 Eigenvalues --- 0.52601 0.53719 0.54552 0.56453 0.59298 Eigenvalues --- 0.62329 0.64745 1.28478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.76608160D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55092 0.44908 Iteration 1 RMS(Cart)= 0.11071201 RMS(Int)= 0.00191114 Iteration 2 RMS(Cart)= 0.00389415 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27620 -0.00088 0.00075 -0.00387 -0.00311 3.27309 R2 3.23554 0.00013 0.00126 -0.00386 -0.00260 3.23295 R3 2.56290 -0.00016 0.00166 -0.00539 -0.00373 2.55917 R4 2.53707 0.00102 -0.00263 0.00929 0.00666 2.54373 R5 2.65229 0.00086 -0.00245 0.00879 0.00633 2.65862 R6 1.83459 0.00215 -0.00145 0.00686 0.00541 1.84000 R7 2.55006 -0.00112 -0.00130 0.00290 0.00161 2.55167 R8 2.53823 0.00006 0.00255 -0.00795 -0.00540 2.53284 R9 2.72349 0.00065 -0.00274 0.00956 0.00681 2.73030 R10 2.49179 0.00004 -0.00030 0.00096 0.00066 2.49244 R11 2.56344 -0.00012 -0.00005 0.00003 -0.00002 2.56342 R12 2.49091 -0.00056 -0.00341 0.01023 0.00682 2.49773 R13 2.45773 0.00145 -0.00039 0.00252 0.00213 2.45986 R14 2.60071 0.00029 -0.00026 0.00119 0.00092 2.60164 R15 2.19089 0.00012 -0.00062 0.00201 0.00139 2.19228 R16 2.03634 -0.00023 -0.00056 0.00138 0.00083 2.03716 R17 2.03601 -0.00023 0.00014 -0.00081 -0.00067 2.03534 R18 2.92314 0.00122 0.00023 0.00178 0.00202 2.92515 R19 2.05298 -0.00020 0.00084 -0.00296 -0.00212 2.05086 R20 2.05478 -0.00005 0.00039 -0.00130 -0.00091 2.05387 R21 2.94795 0.00168 0.00144 -0.00089 0.00054 2.94849 R22 2.86917 -0.00126 -0.00115 0.00125 0.00010 2.86928 R23 2.88926 0.00018 0.00005 0.00018 0.00024 2.88950 R24 2.83198 0.00223 0.00027 0.00310 0.00337 2.83535 R25 2.05903 0.00027 0.00077 -0.00197 -0.00120 2.05783 R26 2.05655 0.00006 -0.00029 0.00101 0.00072 2.05727 R27 2.05637 0.00014 0.00052 -0.00139 -0.00088 2.05550 R28 2.05731 -0.00016 -0.00012 0.00011 -0.00001 2.05730 R29 2.58369 -0.00060 -0.00021 -0.00006 -0.00028 2.58341 R30 2.03394 -0.00010 -0.00027 0.00068 0.00042 2.03435 R31 2.76955 0.00022 0.00038 -0.00085 -0.00047 2.76908 R32 2.69643 0.00009 0.00106 -0.00321 -0.00215 2.69428 R33 2.64329 -0.00007 -0.00098 0.00299 0.00201 2.64530 R34 2.64276 -0.00014 -0.00118 0.00354 0.00236 2.64512 R35 2.60960 0.00026 0.00020 -0.00033 -0.00013 2.60947 R36 2.04242 -0.00008 0.00043 -0.00146 -0.00103 2.04139 R37 2.64395 -0.00030 -0.00109 0.00303 0.00194 2.64590 R38 2.04141 -0.00008 0.00008 -0.00037 -0.00030 2.04111 R39 2.64144 -0.00016 -0.00089 0.00259 0.00170 2.64314 R40 2.61153 0.00028 0.00038 -0.00088 -0.00049 2.61104 R41 2.04172 -0.00010 -0.00003 -0.00007 -0.00010 2.04162 R42 2.04055 0.00001 0.00010 -0.00028 -0.00019 2.04036 R43 2.62963 -0.00046 -0.00074 0.00174 0.00100 2.63063 R44 2.62645 -0.00037 -0.00032 0.00055 0.00023 2.62668 R45 2.61295 -0.00026 0.00004 -0.00044 -0.00040 2.61256 R46 2.03720 0.00014 0.00008 -0.00004 0.00004 2.03724 R47 2.61273 -0.00012 0.00002 -0.00016 -0.00015 2.61258 R48 2.62197 0.00027 0.00002 0.00028 0.00030 2.62227 R49 2.04040 -0.00005 -0.00008 0.00019 0.00011 2.04050 R50 2.60878 -0.00004 -0.00047 0.00143 0.00096 2.60974 R51 2.04058 -0.00001 0.00014 -0.00044 -0.00030 2.04028 A1 1.56085 0.00099 -0.00008 0.00236 0.00228 1.56313 A2 1.85608 0.00035 0.00389 -0.01095 -0.00706 1.84902 A3 1.91252 0.00114 0.00155 -0.00229 -0.00074 1.91177 A4 2.12589 -0.00081 -0.00279 0.00699 0.00420 2.13009 A5 2.24204 -0.00032 0.00129 -0.00471 -0.00342 2.23862 A6 1.79000 -0.00186 -0.00408 0.00828 0.00419 1.79420 A7 1.78939 -0.00148 -0.00256 0.00454 0.00198 1.79137 A8 1.95561 0.00129 0.00178 -0.00228 -0.00050 1.95510 A9 2.00584 0.00200 0.00457 -0.00931 -0.00474 2.00110 A10 2.12475 -0.00109 -0.00235 0.00456 0.00220 2.12695 A11 2.15256 -0.00091 -0.00222 0.00474 0.00253 2.15509 A12 1.92699 0.00019 0.00053 -0.00120 -0.00068 1.92631 A13 2.13585 0.00022 0.00040 -0.00035 0.00004 2.13589 A14 2.22026 -0.00041 -0.00090 0.00147 0.00056 2.22082 A15 1.96893 0.00115 0.00230 -0.00407 -0.00177 1.96716 A16 1.88534 -0.00079 0.00062 -0.00348 -0.00286 1.88248 A17 1.88252 -0.00037 -0.00180 0.00292 0.00112 1.88364 A18 1.92980 0.00048 -0.00184 0.01006 0.00822 1.93803 A19 1.89771 -0.00064 -0.00057 -0.00133 -0.00190 1.89581 A20 1.89787 0.00013 0.00131 -0.00437 -0.00306 1.89481 A21 1.91422 -0.00027 0.00277 -0.00680 -0.00401 1.91021 A22 1.92204 0.00213 0.00231 0.00349 0.00582 1.92786 A23 1.87008 -0.00136 -0.00340 0.00286 -0.00055 1.86954 A24 1.90015 -0.00085 0.00140 -0.00518 -0.00376 1.89639 A25 1.93866 0.00160 -0.00034 0.00391 0.00357 1.94222 A26 1.91870 -0.00120 -0.00279 0.00189 -0.00090 1.91780 A27 1.93895 -0.00056 -0.00033 0.00403 0.00369 1.94265 A28 1.90870 0.00269 0.00475 -0.00032 0.00441 1.91311 A29 1.88506 -0.00095 -0.00250 -0.00007 -0.00256 1.88250 A30 1.91690 -0.00073 -0.00003 0.00270 0.00266 1.91956 A31 1.91361 0.00062 0.00019 -0.00340 -0.00320 1.91041 A32 1.89995 -0.00109 -0.00216 -0.00315 -0.00531 1.89464 A33 1.91716 -0.00013 -0.00154 0.00434 0.00280 1.91996 A34 1.92646 0.00012 0.00209 -0.00615 -0.00406 1.92240 A35 1.92876 0.00003 -0.00075 0.00251 0.00175 1.93051 A36 1.89972 -0.00001 0.00057 -0.00193 -0.00136 1.89837 A37 1.89691 0.00007 -0.00112 0.00383 0.00270 1.89961 A38 1.89421 -0.00008 0.00075 -0.00260 -0.00185 1.89236 A39 1.98735 -0.00161 -0.00104 -0.00018 -0.00123 1.98612 A40 2.14713 -0.00124 -0.00223 0.00402 0.00178 2.14892 A41 2.14870 0.00285 0.00326 -0.00383 -0.00057 2.14813 A42 1.92840 0.00008 0.00035 -0.00124 -0.00090 1.92750 A43 2.10922 -0.00015 0.00079 -0.00282 -0.00203 2.10719 A44 2.24534 0.00007 -0.00119 0.00417 0.00298 2.24832 A45 1.99252 -0.00075 -0.00101 0.00135 0.00035 1.99287 A46 2.08470 0.00033 0.00028 -0.00009 0.00019 2.08490 A47 2.20591 0.00042 0.00072 -0.00127 -0.00054 2.20537 A48 2.11480 0.00005 0.00086 -0.00260 -0.00173 2.11307 A49 2.09098 0.00012 0.00018 -0.00031 -0.00013 2.09085 A50 2.07740 -0.00017 -0.00105 0.00291 0.00186 2.07926 A51 2.10735 0.00007 0.00055 -0.00155 -0.00100 2.10635 A52 2.09723 -0.00002 -0.00102 0.00315 0.00213 2.09936 A53 2.07848 -0.00005 0.00044 -0.00153 -0.00109 2.07739 A54 2.08962 0.00003 0.00114 -0.00353 -0.00239 2.08723 A55 2.10036 -0.00003 0.00121 -0.00386 -0.00265 2.09771 A56 2.09316 -0.00000 -0.00236 0.00740 0.00505 2.09821 A57 2.09304 0.00016 0.00075 -0.00197 -0.00122 2.09182 A58 2.09499 -0.00014 0.00153 -0.00510 -0.00358 2.09141 A59 2.09516 -0.00002 -0.00227 0.00707 0.00480 2.09995 A60 2.08956 -0.00001 0.00168 -0.00533 -0.00364 2.08592 A61 2.09309 0.00000 -0.00222 0.00696 0.00474 2.09784 A62 2.10052 0.00001 0.00054 -0.00164 -0.00110 2.09942 A63 2.10724 0.00009 -0.00006 0.00046 0.00039 2.10763 A64 2.08112 0.00008 -0.00125 0.00425 0.00300 2.08412 A65 2.09480 -0.00017 0.00132 -0.00471 -0.00339 2.09141 A66 2.10404 -0.00022 -0.00154 0.00437 0.00280 2.10684 A67 2.13558 -0.00018 0.00045 -0.00180 -0.00137 2.13421 A68 2.04356 0.00041 0.00110 -0.00262 -0.00154 2.04202 A69 2.09057 -0.00021 -0.00017 -0.00008 -0.00025 2.09032 A70 2.08960 0.00008 -0.00099 0.00330 0.00231 2.09191 A71 2.10302 0.00012 0.00113 -0.00320 -0.00207 2.10095 A72 2.06968 -0.00021 0.00097 -0.00355 -0.00258 2.06710 A73 2.07467 0.00003 -0.00016 0.00053 0.00037 2.07504 A74 2.13884 0.00018 -0.00082 0.00303 0.00221 2.14105 A75 2.06338 -0.00014 0.00074 -0.00255 -0.00182 2.06156 A76 2.09820 0.00020 -0.00153 0.00538 0.00384 2.10204 A77 2.12159 -0.00006 0.00078 -0.00278 -0.00201 2.11958 A78 2.07760 -0.00006 -0.00009 0.00021 0.00012 2.07772 A79 2.12251 -0.00001 0.00082 -0.00266 -0.00185 2.12065 A80 2.08307 0.00007 -0.00073 0.00246 0.00174 2.08481 A81 2.07462 -0.00032 0.00088 -0.00344 -0.00256 2.07205 A82 2.05583 0.00050 -0.00010 0.00153 0.00142 2.05726 A83 2.15241 -0.00017 -0.00076 0.00205 0.00129 2.15369 A84 3.14646 -0.00044 -0.00309 -0.00480 -0.00789 3.13857 A85 3.13696 0.00033 0.00325 0.00070 0.00395 3.14092 D1 -0.00242 0.00012 0.00080 0.00266 0.00346 0.00104 D2 3.14037 -0.00020 -0.00221 -0.00129 -0.00352 3.13685 D3 0.00754 -0.00009 -0.00057 -0.00173 -0.00231 0.00524 D4 -3.11291 -0.00004 0.00156 -0.00663 -0.00507 -3.11798 D5 1.19207 0.00040 -0.01961 0.08377 0.06416 1.25622 D6 -0.89871 0.00029 -0.02457 0.09226 0.06770 -0.83101 D7 -2.98511 0.00136 -0.02048 0.08632 0.06584 -2.91927 D8 0.00727 -0.00008 -0.00037 -0.00119 -0.00157 0.00570 D9 3.07559 -0.00004 0.00037 -0.00160 -0.00124 3.07436 D10 -0.00821 0.00000 -0.00024 0.00150 0.00126 -0.00695 D11 -3.13678 0.00007 -0.00194 0.00819 0.00625 -3.13053 D12 -3.07027 -0.00002 -0.00083 0.00131 0.00048 -3.06979 D13 0.08434 0.00005 -0.00253 0.00799 0.00547 0.08981 D14 -1.39315 0.00060 -0.00807 0.03869 0.03061 -1.36254 D15 2.75157 -0.00020 -0.00768 0.03105 0.02338 2.77495 D16 0.70302 0.00026 -0.00859 0.03649 0.02790 0.73092 D17 1.66024 0.00071 -0.00722 0.03845 0.03123 1.69147 D18 -0.47821 -0.00009 -0.00683 0.03081 0.02399 -0.45422 D19 -2.52677 0.00037 -0.00774 0.03625 0.02852 -2.49825 D20 -0.00424 0.00013 0.00085 0.00061 0.00146 -0.00278 D21 3.12978 0.00003 0.00049 -0.00069 -0.00019 3.12958 D22 -0.00046 -0.00012 -0.00098 0.00024 -0.00074 -0.00120 D23 -3.13433 -0.00002 -0.00062 0.00156 0.00094 -3.13340 D24 0.00517 0.00006 0.00068 -0.00101 -0.00032 0.00484 D25 3.13295 -0.00001 0.00249 -0.00812 -0.00562 3.12733 D26 -0.00344 -0.00012 -0.00080 -0.00279 -0.00359 -0.00703 D27 3.13695 0.00020 0.00224 0.00117 0.00339 3.14034 D28 0.00956 0.00004 0.00034 0.00143 0.00177 0.01133 D29 3.14080 0.00001 0.00000 0.00129 0.00129 -3.14109 D30 1.24528 -0.00114 -0.01739 0.01613 -0.00127 1.24401 D31 -2.93379 0.00078 -0.01197 0.01307 0.00110 -2.93269 D32 -0.81865 -0.00026 -0.01473 0.01448 -0.00024 -0.81890 D33 -2.92455 -0.00102 -0.01634 0.01606 -0.00028 -2.92483 D34 -0.82044 0.00090 -0.01091 0.01300 0.00209 -0.81834 D35 1.29470 -0.00014 -0.01367 0.01442 0.00075 1.29545 D36 -0.84214 -0.00097 -0.01619 0.01592 -0.00027 -0.84241 D37 1.26197 0.00095 -0.01076 0.01286 0.00210 1.26407 D38 -2.90607 -0.00010 -0.01352 0.01427 0.00075 -2.90532 D39 -1.00892 0.00092 0.02181 0.05715 0.07895 -0.92997 D40 1.10983 0.00144 0.02475 0.06293 0.08768 1.19751 D41 -3.10819 0.00109 0.02336 0.05894 0.08229 -3.02589 D42 -3.10821 0.00048 0.01608 0.06660 0.08269 -3.02552 D43 -0.98946 0.00100 0.01902 0.07238 0.09141 -0.89804 D44 1.07571 0.00066 0.01763 0.06839 0.08603 1.16174 D45 1.04767 -0.00020 0.01735 0.06390 0.08125 1.12892 D46 -3.11676 0.00033 0.02029 0.06968 0.08998 -3.02678 D47 -1.05159 -0.00002 0.01890 0.06569 0.08460 -0.96700 D48 0.09362 0.00012 -0.01326 0.00177 -0.01149 0.08212 D49 -3.05268 -0.00016 -0.01212 -0.01165 -0.02378 -3.07646 D50 2.18405 -0.00014 -0.01219 -0.00248 -0.01467 2.16938 D51 -0.96225 -0.00042 -0.01106 -0.01590 -0.02696 -0.98920 D52 -1.99492 -0.00096 -0.01249 -0.00519 -0.01766 -2.01258 D53 1.14196 -0.00124 -0.01135 -0.01860 -0.02995 1.11201 D54 1.01385 0.00120 -0.00121 0.00837 0.00717 1.02102 D55 3.10873 0.00117 -0.00016 0.00486 0.00470 3.11343 D56 -1.07899 0.00117 0.00164 -0.00075 0.00089 -1.07810 D57 -1.10009 -0.00134 -0.00694 0.00432 -0.00262 -1.10271 D58 0.99479 -0.00136 -0.00590 0.00081 -0.00509 0.98970 D59 3.09025 -0.00136 -0.00410 -0.00479 -0.00890 3.08136 D60 3.09612 0.00007 -0.00439 0.00862 0.00424 3.10036 D61 -1.09218 0.00004 -0.00335 0.00511 0.00177 -1.09042 D62 1.00328 0.00004 -0.00155 -0.00049 -0.00204 1.00124 D63 2.32269 -0.00017 -0.00894 0.02163 0.01269 2.33537 D64 -0.81759 -0.00051 -0.01224 0.01731 0.00507 -0.81252 D65 -1.82846 0.00042 -0.00627 0.02817 0.02190 -1.80657 D66 1.31444 0.00007 -0.00957 0.02385 0.01428 1.32872 D67 0.26683 0.00007 -0.00738 0.02371 0.01633 0.28317 D68 -2.87345 -0.00027 -0.01068 0.01939 0.00871 -2.86473 D69 -0.01121 0.00005 0.00027 0.00058 0.00085 -0.01036 D70 3.14159 0.00009 0.00064 0.00072 0.00136 -3.14024 D71 3.10715 0.00000 -0.00203 0.00585 0.00382 3.11096 D72 -0.02324 0.00003 -0.00166 0.00598 0.00432 -0.01892 D73 2.88828 0.00010 -0.00367 0.01494 0.01127 2.89955 D74 -0.25315 0.00009 -0.00402 0.01571 0.01169 -0.24146 D75 -0.26506 0.00006 -0.00406 0.01481 0.01074 -0.25432 D76 2.87670 0.00005 -0.00441 0.01557 0.01116 2.88787 D77 3.13222 0.00001 -0.00098 0.00332 0.00235 3.13457 D78 -0.02679 0.00003 -0.00241 0.00805 0.00564 -0.02115 D79 -0.00954 0.00002 -0.00063 0.00256 0.00193 -0.00761 D80 3.11464 0.00004 -0.00207 0.00729 0.00522 3.11986 D81 -3.13582 -0.00001 0.00117 -0.00381 -0.00264 -3.13846 D82 -0.00154 -0.00004 0.00102 -0.00399 -0.00297 -0.00451 D83 0.00594 -0.00002 0.00083 -0.00306 -0.00223 0.00371 D84 3.14022 -0.00005 0.00068 -0.00324 -0.00256 3.13766 D85 0.00649 -0.00001 -0.00015 0.00028 0.00013 0.00662 D86 3.13907 -0.00001 -0.00051 0.00141 0.00089 3.13996 D87 -3.11787 -0.00002 0.00129 -0.00444 -0.00315 -3.12102 D88 0.01471 -0.00002 0.00093 -0.00332 -0.00239 0.01232 D89 3.13928 -0.00003 0.00071 -0.00287 -0.00216 3.13712 D90 0.00022 -0.00002 0.00074 -0.00270 -0.00196 -0.00173 D91 0.00666 -0.00003 0.00105 -0.00393 -0.00288 0.00378 D92 -3.13240 -0.00002 0.00108 -0.00376 -0.00268 -3.13507 D93 3.14037 0.00003 -0.00051 0.00238 0.00186 -3.14095 D94 0.00213 0.00003 -0.00094 0.00373 0.00279 0.00492 D95 -0.00376 0.00002 -0.00055 0.00221 0.00166 -0.00210 D96 3.14119 0.00002 -0.00098 0.00356 0.00259 -3.13941 D97 0.00063 -0.00000 -0.00025 0.00069 0.00044 0.00107 D98 -3.13359 0.00002 -0.00008 0.00083 0.00075 -3.13284 D99 3.13885 -0.00000 0.00018 -0.00065 -0.00047 3.13838 D100 0.00463 0.00002 0.00034 -0.00051 -0.00017 0.00447 D101 3.13267 -0.00003 0.00085 -0.00488 -0.00404 3.12863 D102 -0.01020 -0.00011 -0.00308 0.00512 0.00203 -0.00817 D103 -0.00446 0.00023 -0.00023 0.00785 0.00762 0.00316 D104 3.13586 0.00016 -0.00416 0.01785 0.01369 -3.13364 D105 0.03601 -0.00034 -0.00154 -0.00171 -0.00326 0.03276 D106 -3.13387 0.00008 -0.00034 0.00450 0.00414 -3.12973 D107 -3.11013 -0.00061 -0.00045 -0.01467 -0.01510 -3.12523 D108 0.00317 -0.00019 0.00076 -0.00847 -0.00771 -0.00454 D109 -3.14070 -0.00009 0.00055 -0.00424 -0.00368 3.13880 D110 0.00059 -0.00012 -0.00047 -0.00207 -0.00255 -0.00196 D111 0.00218 -0.00001 0.00453 -0.01432 -0.00979 -0.00761 D112 -3.13972 -0.00005 0.00350 -0.01215 -0.00865 3.13482 D113 -3.13714 -0.00009 -0.00038 -0.00147 -0.00185 -3.13898 D114 -0.00124 0.00002 -0.00166 0.00563 0.00398 0.00274 D115 0.00476 -0.00005 0.00065 -0.00364 -0.00299 0.00177 D116 3.14066 0.00006 -0.00063 0.00346 0.00283 -3.13969 D117 -0.00599 0.00010 -0.00013 0.00321 0.00309 -0.00290 D118 3.13165 0.00019 -0.00077 0.00758 0.00680 3.13846 D119 3.14138 -0.00001 0.00119 -0.00401 -0.00282 3.13856 D120 -0.00417 0.00008 0.00054 0.00036 0.00090 -0.00327 D121 3.11571 0.00043 0.00062 0.00900 0.00962 3.12533 D122 0.00213 0.00003 -0.00059 0.00293 0.00234 0.00447 D123 -0.02202 0.00034 0.00124 0.00474 0.00599 -0.01603 D124 -3.13560 -0.00006 0.00004 -0.00132 -0.00129 -3.13689 Item Value Threshold Converged? Maximum Force 0.002854 0.000002 NO RMS Force 0.000646 0.000001 NO Maximum Displacement 0.398266 0.000006 NO RMS Displacement 0.111336 0.000004 NO Predicted change in Energy=-4.774233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.924262 8.016873 6.631630 2 9 0 -1.713005 11.017399 3.106585 3 9 0 2.252304 9.316439 -0.156719 4 8 0 1.187667 8.241323 4.392913 5 7 0 1.128597 11.177588 5.027027 6 7 0 2.415764 10.936675 5.356310 7 7 0 2.230945 12.926027 4.316735 8 7 0 -0.473403 7.320068 6.484778 9 7 0 3.571958 4.192096 12.109002 10 6 0 3.037100 12.012180 4.912636 11 6 0 1.039005 12.361784 4.405651 12 6 0 0.083892 10.206317 5.256608 13 6 0 0.073643 9.077924 4.197034 14 6 0 -1.250646 8.266266 4.345105 15 6 0 -1.252570 7.035820 3.437355 16 6 0 -1.428173 7.848656 5.775243 17 6 0 -2.192683 7.331242 8.017829 18 6 0 -0.884357 7.025567 7.765310 19 6 0 2.815847 4.672353 11.371784 20 6 0 0.064246 6.423501 8.705986 21 6 0 -0.211900 6.372789 10.077371 22 6 0 0.684050 5.796137 10.955754 23 6 0 1.884298 5.264142 10.469135 24 6 0 2.175472 5.313334 9.101972 25 6 0 1.268397 5.889011 8.233117 26 6 0 0.179548 9.641248 2.791028 27 6 0 1.191761 9.222833 1.931833 28 6 0 1.260660 9.737241 0.650444 29 6 0 0.354873 10.663861 0.168493 30 6 0 -0.659039 11.088893 1.015190 31 6 0 -0.725513 10.571774 2.294008 32 1 0 4.100588 12.144060 5.029812 33 1 0 0.100600 12.762950 4.061394 34 1 0 1.002306 7.734537 5.203392 35 1 0 -2.076186 8.921087 4.070295 36 1 0 -2.759523 7.177854 8.920096 37 1 0 -1.126357 6.797594 10.465006 38 1 0 0.463536 5.762686 12.012585 39 1 0 3.101290 4.900431 8.728355 40 1 0 1.484350 5.922434 7.175748 41 1 0 1.914528 8.496715 2.267357 42 1 0 0.441726 11.040534 -0.839730 43 1 0 -1.393985 11.812715 0.696410 44 1 0 -0.864007 10.734559 5.272456 45 1 0 0.249013 9.762358 6.234821 46 1 0 -0.405743 6.394964 3.676871 47 1 0 -2.170592 6.469196 3.576331 48 1 0 -1.185380 7.330976 2.391609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.785002 0.000000 3 F 8.635242 5.409815 0.000000 4 O 4.687237 4.216057 4.794630 0.000000 5 N 5.384286 3.433433 5.621193 3.004537 0.000000 6 N 6.218325 4.702607 5.748511 3.114688 1.350284 7 N 7.485632 4.545555 5.748163 4.800071 2.185572 8 N 2.552217 5.159366 7.451473 2.825555 4.424014 9 N 9.318336 12.472334 13.358454 9.034330 10.243119 10 C 7.379381 5.178312 5.794936 4.232007 2.086148 11 C 6.288142 3.326936 5.617957 4.123162 1.340320 12 C 3.966528 2.917069 5.898983 2.413605 1.444813 13 C 4.005062 2.853551 4.874282 1.406883 2.492068 14 C 2.844536 3.052284 5.799995 2.438909 3.821205 15 C 3.736363 4.021739 5.513868 2.884629 5.035003 16 C 1.732045 4.152565 7.133616 2.984567 4.263647 17 C 1.710802 6.159396 9.514314 5.039348 5.896624 18 C 2.535572 6.190727 8.822998 4.140581 5.365581 19 C 8.161110 11.361498 12.441524 8.005821 9.242339 20 C 3.971519 7.457601 9.576233 4.813435 6.104828 21 C 4.683273 8.509852 10.930415 6.145183 7.098521 22 C 6.053894 9.727122 11.761761 7.021642 8.019192 23 C 6.739898 10.012378 11.378283 6.802160 8.071956 24 C 6.278455 9.143374 10.087325 5.632417 7.217382 25 C 4.966985 7.840309 9.116177 4.504116 6.186082 26 C 5.198313 2.361171 3.618153 2.354172 2.874148 27 C 6.362710 3.610842 2.344262 2.649583 3.661322 28 C 7.499856 4.063757 1.346084 4.031026 4.609395 29 C 7.715660 3.610193 2.349798 4.940441 4.946505 30 C 6.790651 2.343052 3.604286 4.788317 4.392988 31 C 5.493358 1.354254 4.055777 3.673780 3.357696 32 H 8.303494 6.226238 6.189645 4.911427 3.125189 33 H 6.187176 2.692168 5.856684 4.662267 2.121933 34 H 4.187781 4.748336 5.726754 0.973688 3.449877 35 H 2.845572 2.335628 6.062984 3.349462 4.034571 36 H 2.442984 7.045156 10.586810 6.099726 6.802304 37 H 4.406118 8.502780 11.427204 6.656529 7.337628 38 H 6.746348 10.567222 12.803157 8.045335 8.863492 39 H 7.100404 9.602032 9.958235 5.798238 7.549440 40 H 4.911069 7.262220 8.116287 3.634480 5.688603 41 H 6.533836 4.496348 2.581121 2.260871 3.926901 42 H 8.734623 4.496311 2.591756 5.981017 5.908419 43 H 7.209508 2.557977 4.500516 5.751861 5.051836 44 H 3.671216 2.343457 6.418598 3.346519 2.055962 45 H 3.643330 3.900065 6.712958 2.566563 2.057987 46 H 4.207627 4.837465 5.504240 2.541793 5.201021 47 H 3.506876 4.595236 6.450152 3.883959 5.929428 48 H 4.633783 3.792004 4.717384 3.235012 5.205415 6 7 8 9 10 6 N 0.000000 7 N 2.252197 0.000000 8 N 4.764512 6.590954 0.000000 9 N 9.613791 11.781311 7.601385 0.000000 10 C 1.318944 1.356503 6.067221 10.640839 0.000000 11 C 2.197761 1.321739 5.659421 11.510920 2.090847 12 C 2.445607 3.590267 3.185814 9.761801 3.478634 13 C 3.206931 4.413182 2.936509 9.935228 4.231315 14 C 4.647169 5.816842 2.465278 10.006721 5.721777 15 C 5.688210 6.899473 3.158272 10.322804 6.733638 16 C 4.948456 6.426202 1.301703 8.859359 6.165848 17 C 6.428112 8.035434 2.303540 7.734534 7.674896 18 C 5.656046 7.510872 1.376727 6.837760 6.955709 19 C 8.694120 10.873774 6.458513 1.160104 9.779704 20 C 6.092513 8.138977 2.454927 5.372498 7.379749 21 C 7.072630 9.060758 3.724573 4.816692 8.308623 22 C 7.796008 9.864319 4.863301 3.498992 8.983057 23 C 7.655134 9.832430 5.065638 2.585854 8.817009 24 C 6.760895 8.991922 4.230039 3.499939 7.947797 25 C 5.922110 8.110742 2.852802 4.817509 7.186592 26 C 3.641355 4.162425 4.411123 11.314872 4.276464 27 C 4.020259 4.525628 5.207935 11.599501 4.480058 28 C 4.991802 4.954947 6.548981 12.937901 5.147560 29 C 5.588841 5.083794 7.194612 13.957404 5.614197 30 C 5.321927 4.756813 6.644914 13.730979 5.450136 31 C 4.402098 4.286557 5.310339 12.470070 4.805126 32 H 2.098335 2.148375 6.805087 10.659649 1.078021 33 H 3.220570 2.151782 5.985585 12.258624 3.148223 34 H 3.503560 5.408075 1.997861 8.175539 4.745856 35 H 5.088619 5.886565 3.310877 10.903472 6.034077 36 H 7.322084 8.895909 3.343254 7.692302 8.545834 37 H 7.468427 9.307545 4.067130 5.618319 8.680731 38 H 8.653748 10.661299 5.818930 3.484012 9.802483 39 H 6.948156 9.199460 4.864844 3.485978 8.070985 40 H 5.414841 7.601426 2.502722 5.629313 6.679649 41 H 3.968158 4.890693 4.987319 10.868983 4.540503 42 H 6.503732 5.774558 8.266060 14.978956 6.385122 43 H 6.082459 5.242742 7.384887 14.593892 6.119712 44 H 3.287063 3.910839 3.644316 10.450836 4.120731 45 H 2.616413 4.197131 2.559129 8.750759 3.818809 46 H 5.604334 7.072223 2.957150 9.579956 6.703238 47 H 6.645401 7.849356 3.473255 10.534160 7.722074 48 H 5.895656 6.832422 4.154644 11.265547 6.789594 11 12 13 14 15 11 C 0.000000 12 C 2.506474 0.000000 13 C 3.429167 1.547925 0.000000 14 C 4.692487 2.525000 1.560273 0.000000 15 C 5.878334 3.892025 2.550714 1.529056 0.000000 16 C 5.322695 2.848488 2.501458 1.500403 2.481382 17 C 6.985557 4.590555 4.773427 3.905203 4.685278 18 C 6.592560 4.165124 4.226408 3.656679 4.343602 19 C 10.526706 8.688137 8.854704 8.878446 9.224595 20 C 7.396367 5.119403 5.232274 4.913452 5.465108 21 C 8.342736 6.166294 6.479016 6.125612 6.753696 22 C 9.281033 7.231193 7.538104 7.317463 7.862165 23 C 9.373201 7.405201 7.560599 7.506289 7.900931 24 C 8.545622 6.565274 6.530562 6.563984 6.841514 25 C 7.523225 5.376038 5.280773 5.207068 5.538030 26 C 3.278260 2.531311 1.518355 2.520155 3.042525 27 C 3.999515 3.639882 2.530282 3.564303 3.608931 28 C 4.586822 4.777192 3.797633 4.703291 4.623947 29 C 4.615678 5.115827 4.338598 5.076439 5.141208 30 C 3.999853 4.395510 3.834703 4.405173 4.758841 31 C 3.282787 3.092845 2.547891 3.130196 3.753399 32 H 3.132135 4.465438 5.129425 6.643931 7.568774 33 H 1.077057 2.822266 3.687620 4.703883 5.917813 34 H 4.695653 2.637425 1.918296 2.468843 2.948145 35 H 4.653523 2.779405 2.159265 1.088957 2.152484 36 H 7.853800 5.538749 5.826183 4.938815 5.687840 37 H 8.506750 6.341255 6.776974 6.294890 7.032820 38 H 10.086859 8.095259 8.498568 8.246004 8.837446 39 H 8.866261 7.022118 6.866655 7.034278 7.177092 40 H 7.024031 4.898575 4.562888 4.581080 4.765075 41 H 4.503066 3.899947 2.729527 3.793213 3.678807 42 H 5.442101 6.163546 5.418148 6.119085 6.099331 43 H 4.469831 5.055694 4.678396 5.090267 5.509220 44 H 2.649655 1.085266 2.186357 2.664946 4.147197 45 H 3.275206 1.086861 2.156798 2.838714 4.185042 46 H 6.182343 4.154723 2.774646 2.159206 1.088660 47 H 6.761056 4.676761 3.496759 2.160272 1.087722 48 H 5.857755 4.252864 2.810076 2.166835 1.088677 16 17 18 19 20 16 C 0.000000 17 C 2.425157 0.000000 18 C 2.221166 1.367084 0.000000 19 C 7.708559 6.588177 5.677657 0.000000 20 C 3.584360 2.528098 1.465334 4.212399 0.000000 21 C 4.708058 3.013942 2.494783 3.705973 1.399830 22 C 5.959196 4.389025 3.761693 2.445512 2.416444 23 C 6.299587 5.186866 4.251910 1.425753 2.786647 24 C 5.520982 4.932352 3.752461 2.443969 2.417965 25 C 4.141599 3.755723 2.478902 3.704874 1.399737 26 C 3.834539 6.187330 5.719891 10.260086 6.734531 27 C 4.850177 7.216088 6.570213 10.604584 7.415976 28 C 6.087704 8.484856 7.910474 11.959049 8.792272 29 C 6.522291 8.899914 8.513783 12.940954 9.536975 30 C 5.809372 8.093760 7.881973 12.669091 9.024265 31 C 4.475276 6.739122 6.521960 11.390804 7.677587 32 H 7.040835 8.467392 7.650595 9.884209 7.907662 33 H 5.424454 7.100421 6.899760 11.237087 7.858891 34 H 2.499452 4.276875 3.259687 7.121444 3.855766 35 H 2.115864 4.257254 4.320485 9.761940 5.684102 36 H 3.480312 1.076532 2.207480 6.585822 2.930624 37 H 4.815569 2.722225 2.720091 4.569449 2.156765 38 H 6.843557 5.047172 4.631526 2.670734 3.395542 39 H 6.158647 5.868546 4.618337 2.668561 3.397628 40 H 3.762252 4.026713 2.678668 4.576276 2.146950 41 H 4.888649 7.162084 6.342359 9.916084 7.012682 42 H 7.579082 9.957677 9.587762 13.975381 10.610381 43 H 6.442785 8.621177 8.552535 13.515586 9.763369 44 H 2.983205 4.570013 4.468932 9.353795 5.588918 45 H 2.585811 3.879603 3.334209 7.673667 4.157975 46 H 2.749864 4.786824 4.164380 8.518082 5.051109 47 H 2.699872 4.524436 4.417182 9.426681 5.595529 48 H 3.431606 5.715682 5.390784 10.184382 6.500495 21 22 23 24 25 21 C 0.000000 22 C 1.380873 0.000000 23 C 2.403461 1.400148 0.000000 24 C 2.788080 2.427745 1.398691 0.000000 25 C 2.413833 2.786188 2.401994 1.381702 0.000000 26 C 7.995426 9.038924 9.001031 7.908386 6.699343 27 C 8.743157 9.665980 9.435909 8.225738 7.129265 28 C 10.117061 11.048267 10.807601 9.583119 8.503286 29 C 10.812973 11.839261 11.730274 10.571176 9.416574 30 C 10.225688 11.341603 11.391811 10.333808 9.102321 31 C 8.858669 9.990967 10.090331 9.078286 7.821570 32 H 8.796759 9.331970 9.046074 8.182138 7.576814 33 H 8.782015 9.818813 10.023615 9.230888 8.125150 34 H 5.204260 6.078516 5.882926 4.736821 3.557528 35 H 6.786336 8.049458 8.366830 7.510677 6.140750 36 H 2.911666 4.232167 5.256128 5.278606 4.284529 37 H 1.080256 2.126340 3.378689 3.868199 3.397308 38 H 2.138573 1.080110 2.156235 3.406510 3.866283 39 H 3.868450 3.406853 2.154918 1.080378 2.140571 40 H 3.391091 3.865861 3.382263 2.135179 1.079714 41 H 8.368338 9.181255 8.815873 7.544135 6.542775 42 H 11.891096 12.911076 12.780382 11.603627 10.466047 43 H 10.908371 12.073591 12.212171 11.208767 9.948895 44 H 6.522077 7.686636 8.030201 7.300227 6.065641 45 H 5.144590 6.181211 6.390424 5.632549 4.476064 46 H 6.403473 7.384334 7.256576 6.104451 4.880380 47 H 6.790382 7.940899 8.087338 7.124395 5.817982 48 H 7.806198 8.899162 8.884884 7.771434 6.497961 26 27 28 29 30 26 C 0.000000 27 C 1.392072 0.000000 28 C 2.400025 1.382505 0.000000 29 C 2.820313 2.426172 1.382516 0.000000 30 C 2.439776 2.783500 2.375973 1.387647 0.000000 31 C 1.389980 2.372078 2.709729 2.386112 1.381016 32 H 5.162439 5.156774 5.747768 6.312986 6.315427 33 H 3.371214 4.272949 4.704810 4.430069 3.557931 34 H 3.183076 3.599169 4.980654 5.860914 5.617188 35 H 2.691373 3.917084 4.847270 4.916438 4.005165 36 H 7.229932 8.284347 9.544605 9.921808 9.066190 37 H 8.287442 9.168997 10.519744 11.097759 10.389064 38 H 10.008047 10.682907 12.063613 12.818574 12.270752 39 H 8.140255 8.277811 9.593502 10.678537 10.579699 40 H 5.895579 6.202974 7.561904 8.535718 8.320991 41 H 2.143442 1.078061 2.140293 3.396214 3.861418 42 H 3.899891 3.398257 2.142392 1.079787 2.157488 43 H 3.402749 3.862621 3.369992 2.158024 1.079669 44 H 2.905481 4.203720 5.183806 5.247962 4.276900 45 H 3.446622 4.437969 5.675327 6.133861 5.461575 46 H 3.415501 3.687008 4.806973 5.577700 5.402007 47 H 4.025142 4.646752 5.569059 5.965445 5.494163 48 H 2.712917 3.072673 3.847711 4.292173 4.036521 31 32 33 34 35 31 C 0.000000 32 H 5.766104 0.000000 33 H 2.933831 4.161823 0.000000 34 H 4.415856 5.391973 5.234708 0.000000 35 H 2.775658 7.032835 4.415697 3.488398 0.000000 36 H 7.717573 9.319798 7.936031 5.317437 5.198691 37 H 9.009457 9.243755 8.837259 5.752708 6.804685 38 H 10.908341 10.134555 10.599852 7.109401 8.916595 39 H 9.391984 8.194387 9.623090 4.986306 8.041732 40 H 7.094452 7.082258 7.642423 2.721447 5.595818 41 H 3.358034 5.070814 4.970882 3.167549 4.399599 42 H 3.376759 7.004039 5.206160 6.911092 5.911031 43 H 2.130519 7.005605 3.802611 6.533501 4.495554 44 H 2.986106 5.166505 2.551765 3.533839 2.490632 45 H 4.139428 4.686063 3.708014 2.396529 3.286254 46 H 4.411384 7.428969 6.399648 2.471301 3.053926 47 H 4.534727 8.581631 6.708571 3.783609 2.502935 48 H 3.274718 7.620194 5.826514 3.585381 2.477897 36 37 38 39 40 36 H 0.000000 37 H 2.280038 0.000000 38 H 4.685541 2.448223 0.000000 39 H 6.290671 4.948554 4.299698 0.000000 40 H 4.757025 4.289629 4.945965 2.463649 0.000000 41 H 8.236813 8.907045 10.224958 7.489069 5.559162 42 H 10.973719 12.176145 13.893818 11.675718 9.567127 43 H 9.538116 10.984013 12.965688 11.510834 9.217486 44 H 5.435845 6.521587 8.480049 7.855180 5.682768 45 H 4.789744 5.345646 7.030359 6.163726 4.142031 46 H 5.800397 6.838141 8.404734 6.328538 4.004732 47 H 5.422625 6.975107 8.866125 7.536385 5.158813 48 H 6.717330 8.091213 9.886437 8.027293 5.656805 41 42 43 44 45 41 H 0.000000 42 H 4.277166 0.000000 43 H 4.940647 2.515120 0.000000 44 H 4.664635 6.257586 4.731120 0.000000 45 H 4.485149 7.191673 6.130042 1.763558 0.000000 46 H 3.433329 6.534464 6.261933 4.646287 4.279154 47 H 4.744728 6.871894 6.119661 4.772559 4.875138 48 H 3.314184 5.181684 4.796165 4.470675 4.768583 46 47 48 46 H 0.000000 47 H 1.769268 0.000000 48 H 1.770834 1.765466 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2405848 0.0711407 0.0657908 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8725523318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3136.8326774401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-37447.chk" B after Tr= 0.033072 0.002436 0.004876 Rot= 0.999999 0.000362 0.000679 -0.000740 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= 39617868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3459 3317. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2410 1685. Error on total polarization charges = 0.01051 SCF Done: E(RPW6B95D3) = -1797.55930889 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000112710 0.000449490 -0.000703447 2 9 -0.000357844 0.000898058 0.000830830 3 9 -0.001255915 0.000426573 0.000806664 4 8 -0.001500332 -0.001183122 0.001058591 5 7 0.002756726 -0.000129961 0.000756895 6 7 0.000308396 -0.003644565 0.001746424 7 7 -0.001821828 0.001432446 -0.000788246 8 7 -0.001241366 -0.000898381 -0.000678066 9 7 -0.000913369 0.000570180 -0.001065496 10 6 -0.006126938 -0.000263772 -0.000923899 11 6 0.003483642 0.002091521 -0.000280466 12 6 0.003004409 0.000843383 -0.000111534 13 6 -0.000343846 0.000186229 0.000338153 14 6 0.000628375 -0.000259143 0.000232209 15 6 -0.000015891 0.000079974 0.000302717 16 6 -0.000572383 -0.000684724 0.000028127 17 6 0.000105556 0.000074759 -0.000082216 18 6 0.000870750 -0.000654256 0.000006434 19 6 0.001459489 -0.000963638 0.001927544 20 6 0.000573505 -0.000202772 0.000217453 21 6 0.000758810 -0.000456415 -0.001229848 22 6 0.000822321 -0.000211692 -0.001231011 23 6 -0.000103361 0.000025977 -0.000036502 24 6 -0.001177791 0.000352377 0.001080748 25 6 -0.001033030 0.000561569 0.000370820 26 6 0.000147822 -0.001539714 -0.000657324 27 6 -0.000388817 -0.000133903 0.000426450 28 6 0.001115424 -0.000055625 -0.000664296 29 6 0.000050948 -0.000301639 -0.000019794 30 6 0.000091739 -0.000427024 0.000377316 31 6 0.000424539 0.000255245 -0.000195952 32 1 -0.000612307 -0.000206281 -0.000079846 33 1 0.000035481 0.000415058 -0.000695859 34 1 0.000977143 0.001971461 -0.000454467 35 1 0.000030470 0.000277915 0.000136093 36 1 0.000243323 -0.000019376 -0.000193999 37 1 -0.000259030 0.000261834 -0.000114138 38 1 0.000528076 -0.000235548 0.000072318 39 1 -0.000005368 -0.000018845 0.000485397 40 1 -0.000313611 0.000207451 0.000001438 41 1 0.000198179 0.000116347 0.000318874 42 1 0.000202646 -0.000076651 0.000136738 43 1 -0.000111010 0.000088542 0.000149273 44 1 -0.000709785 0.000699992 -0.000836817 45 1 0.000427810 0.000353364 -0.000392825 46 1 -0.000352494 0.000090455 -0.000335631 47 1 -0.000339314 -0.000384405 -0.000096902 48 1 0.000422756 0.000221250 0.000061078 ------------------------------------------------------------------- Cartesian Forces: Max 0.006126938 RMS 0.001002727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004476042 RMS 0.000867176 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= 2.75D-04 DEPred=-4.77D-04 R=-5.75D-01 Trust test=-5.75D-01 RLast= 3.00D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00220 0.00381 0.00429 0.00623 0.00825 Eigenvalues --- 0.01183 0.01218 0.01307 0.01520 0.01682 Eigenvalues --- 0.01721 0.01740 0.01758 0.01847 0.01852 Eigenvalues --- 0.02051 0.02120 0.02125 0.02185 0.02193 Eigenvalues --- 0.02224 0.02226 0.02227 0.02239 0.02256 Eigenvalues --- 0.02261 0.02264 0.02281 0.02292 0.02297 Eigenvalues --- 0.02301 0.02316 0.02317 0.02391 0.02460 Eigenvalues --- 0.02498 0.02554 0.02596 0.04265 0.04465 Eigenvalues --- 0.05049 0.05162 0.05429 0.05608 0.05697 Eigenvalues --- 0.05891 0.06730 0.07090 0.09529 0.12663 Eigenvalues --- 0.15005 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16038 0.16505 Eigenvalues --- 0.17342 0.17977 0.18985 0.21967 0.22110 Eigenvalues --- 0.22358 0.22748 0.23357 0.23496 0.23699 Eigenvalues --- 0.23741 0.24464 0.24653 0.24946 0.24980 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26370 0.26861 0.27891 0.29505 0.29895 Eigenvalues --- 0.31072 0.32215 0.33359 0.34502 0.34900 Eigenvalues --- 0.34979 0.35016 0.35059 0.35160 0.35683 Eigenvalues --- 0.35849 0.35950 0.35962 0.35998 0.36004 Eigenvalues --- 0.36046 0.36220 0.36282 0.36305 0.36466 Eigenvalues --- 0.37007 0.39227 0.41350 0.42146 0.42947 Eigenvalues --- 0.43606 0.43748 0.44314 0.46075 0.46608 Eigenvalues --- 0.47184 0.47315 0.47485 0.47814 0.47935 Eigenvalues --- 0.48469 0.48847 0.49078 0.49685 0.52122 Eigenvalues --- 0.52575 0.53713 0.54532 0.56397 0.60182 Eigenvalues --- 0.63143 0.65278 1.28542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.08315340D-03. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37080 0.32197 0.30723 Iteration 1 RMS(Cart)= 0.11059573 RMS(Int)= 0.00104612 Iteration 2 RMS(Cart)= 0.00320740 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27309 -0.00062 0.00247 -0.00364 -0.00116 3.27193 R2 3.23295 0.00074 0.00250 -0.00182 0.00067 3.23362 R3 2.55917 0.00105 0.00348 -0.00300 0.00048 2.55965 R4 2.54373 -0.00154 -0.00599 0.00563 -0.00036 2.54337 R5 2.65862 -0.00080 -0.00566 0.00561 -0.00006 2.65857 R6 1.84000 -0.00159 -0.00439 0.00434 -0.00005 1.83995 R7 2.55167 -0.00293 -0.00190 -0.00004 -0.00193 2.54973 R8 2.53284 0.00238 0.00514 -0.00384 0.00130 2.53414 R9 2.73030 -0.00159 -0.00616 0.00537 -0.00079 2.72951 R10 2.49244 -0.00006 -0.00062 0.00059 -0.00003 2.49241 R11 2.56342 -0.00015 -0.00002 -0.00020 -0.00022 2.56320 R12 2.49773 -0.00448 -0.00662 0.00438 -0.00225 2.49548 R13 2.45986 -0.00023 -0.00161 0.00197 0.00036 2.46023 R14 2.60164 -0.00035 -0.00076 0.00068 -0.00009 2.60155 R15 2.19228 -0.00151 -0.00130 0.00098 -0.00032 2.19196 R16 2.03716 -0.00064 -0.00090 0.00025 -0.00065 2.03651 R17 2.03534 0.00034 0.00052 -0.00036 0.00016 2.03551 R18 2.92515 0.00006 -0.00111 0.00205 0.00094 2.92610 R19 2.05086 0.00095 0.00191 -0.00122 0.00069 2.05155 R20 2.05387 -0.00043 0.00084 -0.00127 -0.00043 2.05344 R21 2.94849 0.00088 0.00064 0.00160 0.00224 2.95073 R22 2.86928 -0.00167 -0.00085 -0.00162 -0.00247 2.86680 R23 2.88950 0.00003 -0.00011 0.00027 0.00016 2.88965 R24 2.83535 -0.00053 -0.00194 0.00280 0.00086 2.83622 R25 2.05783 0.00011 0.00128 -0.00106 0.00022 2.05805 R26 2.05727 -0.00040 -0.00065 0.00034 -0.00031 2.05696 R27 2.05550 0.00047 0.00091 -0.00042 0.00048 2.05598 R28 2.05730 0.00003 -0.00008 0.00001 -0.00006 2.05724 R29 2.58341 0.00027 0.00003 -0.00011 -0.00008 2.58333 R30 2.03435 -0.00029 -0.00044 0.00015 -0.00029 2.03406 R31 2.76908 0.00056 0.00056 0.00002 0.00058 2.76966 R32 2.69428 0.00106 0.00208 -0.00128 0.00080 2.69508 R33 2.64530 -0.00104 -0.00193 0.00124 -0.00069 2.64461 R34 2.64512 -0.00152 -0.00229 0.00126 -0.00103 2.64409 R35 2.60947 0.00058 0.00022 0.00024 0.00046 2.60993 R36 2.04139 0.00028 0.00094 -0.00076 0.00019 2.04157 R37 2.64590 -0.00152 -0.00197 0.00084 -0.00112 2.64477 R38 2.04111 -0.00003 0.00024 -0.00031 -0.00008 2.04104 R39 2.64314 -0.00103 -0.00168 0.00095 -0.00073 2.64241 R40 2.61104 0.00079 0.00057 0.00004 0.00061 2.61165 R41 2.04162 -0.00017 0.00004 -0.00024 -0.00020 2.04142 R42 2.04036 -0.00006 0.00018 -0.00023 -0.00005 2.04031 R43 2.63063 -0.00090 -0.00114 0.00036 -0.00078 2.62985 R44 2.62668 -0.00010 -0.00036 0.00014 -0.00022 2.62646 R45 2.61256 -0.00027 0.00028 -0.00056 -0.00029 2.61227 R46 2.03724 0.00015 0.00003 0.00018 0.00021 2.03745 R47 2.61258 -0.00026 0.00011 -0.00031 -0.00020 2.61237 R48 2.62227 0.00024 -0.00017 0.00046 0.00029 2.62257 R49 2.04050 -0.00014 -0.00012 -0.00002 -0.00014 2.04036 R50 2.60974 -0.00059 -0.00092 0.00056 -0.00036 2.60938 R51 2.04028 0.00009 0.00028 -0.00022 0.00007 2.04035 A1 1.56313 -0.00056 -0.00149 0.00156 0.00008 1.56321 A2 1.84902 -0.00005 0.00710 -0.00692 0.00018 1.84921 A3 1.91177 0.00199 0.00153 0.00190 0.00342 1.91519 A4 2.13009 -0.00112 -0.00455 0.00256 -0.00199 2.12810 A5 2.23862 -0.00088 0.00304 -0.00451 -0.00147 2.23714 A6 1.79420 -0.00426 -0.00543 -0.00132 -0.00675 1.78745 A7 1.79137 -0.00263 -0.00300 -0.00192 -0.00492 1.78645 A8 1.95510 0.00056 0.00153 0.00015 0.00170 1.95680 A9 2.00110 0.00439 0.00611 0.00134 0.00744 2.00854 A10 2.12695 -0.00231 -0.00300 -0.00105 -0.00405 2.12291 A11 2.15509 -0.00208 -0.00311 -0.00029 -0.00340 2.15170 A12 1.92631 0.00051 0.00079 0.00000 0.00079 1.92711 A13 2.13589 0.00035 0.00025 0.00090 0.00116 2.13705 A14 2.22082 -0.00086 -0.00097 -0.00096 -0.00192 2.21889 A15 1.96716 0.00032 0.00269 -0.00168 0.00100 1.96816 A16 1.88248 -0.00050 0.00222 -0.00600 -0.00378 1.87870 A17 1.88364 -0.00003 -0.00193 0.00251 0.00058 1.88421 A18 1.93803 -0.00054 -0.00644 0.00544 -0.00099 1.93703 A19 1.89581 0.00037 0.00080 0.00065 0.00145 1.89726 A20 1.89481 0.00040 0.00282 -0.00099 0.00184 1.89665 A21 1.91021 -0.00017 0.00442 -0.00255 0.00184 1.91205 A22 1.92786 -0.00039 -0.00208 0.00701 0.00493 1.93279 A23 1.86954 0.00072 -0.00198 -0.00112 -0.00310 1.86644 A24 1.89639 0.00242 0.00333 0.00181 0.00512 1.90151 A25 1.94222 -0.00162 -0.00247 -0.00108 -0.00356 1.93867 A26 1.91780 -0.00101 -0.00134 -0.00400 -0.00532 1.91247 A27 1.94265 -0.00023 -0.00255 0.00260 0.00005 1.94270 A28 1.91311 0.00224 0.00047 0.00942 0.00990 1.92301 A29 1.88250 -0.00096 -0.00010 -0.00497 -0.00508 1.87742 A30 1.91956 -0.00193 -0.00169 -0.00069 -0.00239 1.91718 A31 1.91041 0.00041 0.00214 -0.00471 -0.00258 1.90783 A32 1.89464 0.00051 0.00186 -0.00187 -0.00000 1.89464 A33 1.91996 0.00038 -0.00282 0.00334 0.00053 1.92049 A34 1.92240 0.00039 0.00399 -0.00288 0.00111 1.92351 A35 1.93051 -0.00051 -0.00162 0.00051 -0.00109 1.92942 A36 1.89837 -0.00024 0.00125 -0.00140 -0.00016 1.89821 A37 1.89961 -0.00015 -0.00247 0.00174 -0.00071 1.89890 A38 1.89236 0.00013 0.00168 -0.00136 0.00032 1.89267 A39 1.98612 0.00036 0.00006 -0.00086 -0.00082 1.98530 A40 2.14892 0.00070 -0.00265 0.00257 -0.00012 2.14880 A41 2.14813 -0.00106 0.00259 -0.00182 0.00073 2.14886 A42 1.92750 0.00058 0.00080 -0.00002 0.00078 1.92828 A43 2.10719 -0.00017 0.00182 -0.00217 -0.00035 2.10684 A44 2.24832 -0.00041 -0.00269 0.00222 -0.00046 2.24786 A45 1.99287 -0.00093 -0.00091 -0.00086 -0.00177 1.99110 A46 2.08490 0.00080 0.00007 0.00120 0.00127 2.08617 A47 2.20537 0.00013 0.00084 -0.00035 0.00049 2.20586 A48 2.11307 0.00025 0.00168 -0.00135 0.00033 2.11340 A49 2.09085 0.00054 0.00021 0.00056 0.00077 2.09162 A50 2.07926 -0.00079 -0.00189 0.00079 -0.00110 2.07816 A51 2.10635 0.00048 0.00101 -0.00035 0.00066 2.10701 A52 2.09936 -0.00049 -0.00204 0.00126 -0.00078 2.09858 A53 2.07739 0.00001 0.00099 -0.00088 0.00011 2.07750 A54 2.08723 0.00056 0.00229 -0.00161 0.00068 2.08791 A55 2.09771 0.00031 0.00250 -0.00178 0.00072 2.09843 A56 2.09821 -0.00087 -0.00479 0.00339 -0.00140 2.09681 A57 2.09182 0.00041 0.00128 -0.00063 0.00065 2.09247 A58 2.09141 0.00079 0.00329 -0.00244 0.00085 2.09226 A59 2.09995 -0.00121 -0.00457 0.00307 -0.00150 2.09845 A60 2.08592 0.00085 0.00344 -0.00238 0.00106 2.08699 A61 2.09784 -0.00089 -0.00450 0.00312 -0.00138 2.09645 A62 2.09942 0.00004 0.00106 -0.00074 0.00032 2.09974 A63 2.10763 0.00010 -0.00029 0.00049 0.00020 2.10783 A64 2.08412 -0.00043 -0.00274 0.00212 -0.00062 2.08350 A65 2.09141 0.00033 0.00304 -0.00261 0.00042 2.09183 A66 2.10684 -0.00043 -0.00282 0.00220 -0.00060 2.10624 A67 2.13421 -0.00041 0.00117 -0.00182 -0.00063 2.13357 A68 2.04202 0.00085 0.00172 -0.00045 0.00128 2.04330 A69 2.09032 -0.00036 0.00004 -0.00078 -0.00074 2.08958 A70 2.09191 -0.00002 -0.00213 0.00212 0.00001 2.09192 A71 2.10095 0.00037 0.00208 -0.00136 0.00073 2.10168 A72 2.06710 0.00015 0.00229 -0.00233 -0.00004 2.06706 A73 2.07504 -0.00009 -0.00034 0.00024 -0.00010 2.07495 A74 2.14105 -0.00006 -0.00195 0.00209 0.00013 2.14118 A75 2.06156 0.00014 0.00165 -0.00152 0.00014 2.06170 A76 2.10204 -0.00027 -0.00346 0.00322 -0.00024 2.10180 A77 2.11958 0.00012 0.00180 -0.00171 0.00010 2.11968 A78 2.07772 -0.00004 -0.00014 0.00011 -0.00003 2.07769 A79 2.12065 0.00020 0.00172 -0.00144 0.00028 2.12094 A80 2.08481 -0.00016 -0.00159 0.00134 -0.00025 2.08456 A81 2.07205 0.00032 0.00222 -0.00213 0.00010 2.07215 A82 2.05726 0.00021 -0.00096 0.00162 0.00067 2.05792 A83 2.15369 -0.00054 -0.00133 0.00055 -0.00079 2.15291 A84 3.13857 0.00029 0.00285 -0.00248 0.00037 3.13894 A85 3.14092 0.00006 -0.00026 0.00472 0.00445 3.14537 D1 0.00104 0.00013 -0.00163 0.00674 0.00510 0.00614 D2 3.13685 -0.00043 0.00070 -0.01208 -0.01138 3.12548 D3 0.00524 -0.00009 0.00106 -0.00439 -0.00333 0.00191 D4 -3.11798 -0.00004 0.00426 -0.00610 -0.00186 -3.11984 D5 1.25622 0.00048 -0.05378 0.04950 -0.00428 1.25194 D6 -0.83101 -0.00215 -0.05941 0.04454 -0.01487 -0.84588 D7 -2.91927 -0.00114 -0.05544 0.04608 -0.00935 -2.92862 D8 0.00570 0.00008 0.00073 -0.00046 0.00028 0.00598 D9 3.07436 -0.00004 0.00103 -0.00136 -0.00032 3.07404 D10 -0.00695 -0.00014 -0.00096 -0.00023 -0.00119 -0.00813 D11 -3.13053 -0.00030 -0.00526 0.00263 -0.00263 -3.13316 D12 -3.06979 0.00000 -0.00087 0.00033 -0.00053 -3.07032 D13 0.08981 -0.00016 -0.00517 0.00319 -0.00197 0.08784 D14 -1.36254 -0.00056 -0.02478 0.02444 -0.00035 -1.36289 D15 2.77495 0.00027 -0.01996 0.02289 0.00293 2.77788 D16 0.73092 0.00007 -0.02343 0.02589 0.00246 0.73338 D17 1.69147 -0.00059 -0.02459 0.02373 -0.00086 1.69061 D18 -0.45422 0.00024 -0.01977 0.02218 0.00242 -0.45180 D19 -2.49825 0.00004 -0.02324 0.02519 0.00195 -2.49630 D20 -0.00278 -0.00003 -0.00033 0.00102 0.00068 -0.00210 D21 3.12958 0.00003 0.00046 0.00023 0.00068 3.13027 D22 -0.00120 -0.00004 -0.00021 -0.00114 -0.00135 -0.00255 D23 -3.13340 -0.00010 -0.00102 -0.00033 -0.00135 -3.13475 D24 0.00484 0.00009 0.00067 0.00078 0.00145 0.00629 D25 3.12733 0.00028 0.00524 -0.00223 0.00302 3.13035 D26 -0.00703 -0.00013 0.00171 -0.00709 -0.00538 -0.01241 D27 3.14034 0.00043 -0.00060 0.01170 0.01110 -3.13175 D28 0.01133 0.00005 -0.00088 0.00362 0.00274 0.01407 D29 -3.14109 0.00008 -0.00081 0.00334 0.00253 -3.13857 D30 1.24401 0.00027 -0.01110 0.02328 0.01218 1.25619 D31 -2.93269 0.00117 -0.00888 0.03139 0.02250 -2.91019 D32 -0.81890 0.00048 -0.00992 0.02693 0.01700 -0.80189 D33 -2.92483 -0.00054 -0.01100 0.01827 0.00728 -2.91755 D34 -0.81834 0.00036 -0.00878 0.02639 0.01760 -0.80074 D35 1.29545 -0.00032 -0.00982 0.02193 0.01210 1.30755 D36 -0.84241 -0.00014 -0.01090 0.02075 0.00985 -0.83256 D37 1.26407 0.00076 -0.00868 0.02886 0.02017 1.28424 D38 -2.90532 0.00008 -0.00972 0.02440 0.01468 -2.89065 D39 -0.92997 -0.00042 -0.03475 -0.03370 -0.06844 -0.99841 D40 1.19751 -0.00148 -0.03823 -0.02643 -0.06464 1.13287 D41 -3.02589 -0.00018 -0.03580 -0.02630 -0.06209 -3.08799 D42 -3.02552 -0.00148 -0.04102 -0.03595 -0.07699 -3.10251 D43 -0.89804 -0.00255 -0.04450 -0.02868 -0.07318 -0.97123 D44 1.16174 -0.00124 -0.04207 -0.02855 -0.07064 1.09110 D45 1.12892 -0.00040 -0.03925 -0.03328 -0.07253 1.05639 D46 -3.02678 -0.00146 -0.04273 -0.02601 -0.06873 -3.09551 D47 -0.96700 -0.00015 -0.04030 -0.02588 -0.06618 -1.03318 D48 0.08212 0.00033 -0.00184 0.01138 0.00954 0.09166 D49 -3.07646 0.00070 0.00667 0.00674 0.01342 -3.06305 D50 2.16938 -0.00037 0.00089 0.00695 0.00783 2.17721 D51 -0.98920 0.00001 0.00940 0.00231 0.01170 -0.97750 D52 -2.01258 0.00094 0.00257 0.00587 0.00843 -2.00415 D53 1.11201 0.00132 0.01108 0.00122 0.01231 1.12432 D54 1.02102 0.00074 -0.00533 0.01420 0.00885 1.02987 D55 3.11343 0.00092 -0.00307 0.01277 0.00969 3.12312 D56 -1.07810 0.00100 0.00056 0.00955 0.01010 -1.06799 D57 -1.10271 -0.00062 -0.00310 0.00103 -0.00207 -1.10478 D58 0.98970 -0.00044 -0.00083 -0.00041 -0.00123 0.98847 D59 3.08136 -0.00036 0.00279 -0.00363 -0.00082 3.08053 D60 3.10036 -0.00033 -0.00567 0.00662 0.00095 3.10131 D61 -1.09042 -0.00015 -0.00340 0.00519 0.00179 -1.08863 D62 1.00124 -0.00006 0.00022 0.00197 0.00220 1.00344 D63 2.33537 -0.00009 -0.01410 -0.00038 -0.01447 2.32090 D64 -0.81252 -0.00070 -0.01157 -0.02092 -0.03249 -0.84501 D65 -1.80657 -0.00017 -0.01807 0.00865 -0.00942 -1.81599 D66 1.32872 -0.00078 -0.01553 -0.01190 -0.02743 1.30129 D67 0.28317 -0.00050 -0.01532 0.00135 -0.01397 0.26919 D68 -2.86473 -0.00111 -0.01279 -0.01919 -0.03199 -2.89672 D69 -0.01036 0.00005 -0.00035 0.00148 0.00113 -0.00923 D70 -3.14024 0.00001 -0.00042 0.00177 0.00135 -3.13889 D71 3.11096 -0.00001 -0.00379 0.00330 -0.00049 3.11047 D72 -0.01892 -0.00005 -0.00385 0.00359 -0.00027 -0.01919 D73 2.89955 0.00005 -0.00960 0.01225 0.00265 2.90220 D74 -0.24146 0.00004 -0.01010 0.01245 0.00234 -0.23911 D75 -0.25432 0.00009 -0.00954 0.01193 0.00239 -0.25192 D76 2.88787 0.00007 -0.01004 0.01213 0.00209 2.88995 D77 3.13457 -0.00002 -0.00214 0.00190 -0.00024 3.13433 D78 -0.02115 -0.00007 -0.00520 0.00445 -0.00075 -0.02190 D79 -0.00761 -0.00001 -0.00164 0.00171 0.00007 -0.00754 D80 3.11986 -0.00005 -0.00470 0.00425 -0.00045 3.11941 D81 -3.13846 0.00005 0.00246 -0.00188 0.00058 -3.13787 D82 -0.00451 0.00004 0.00257 -0.00227 0.00030 -0.00421 D83 0.00371 0.00003 0.00197 -0.00169 0.00028 0.00399 D84 3.13766 0.00003 0.00208 -0.00207 0.00000 3.13766 D85 0.00662 -0.00002 -0.00019 -0.00018 -0.00037 0.00626 D86 3.13996 -0.00003 -0.00091 0.00053 -0.00038 3.13958 D87 -3.12102 0.00003 0.00286 -0.00271 0.00015 -3.12087 D88 0.01232 0.00002 0.00214 -0.00200 0.00014 0.01246 D89 3.13712 0.00002 0.00185 -0.00176 0.00008 3.13721 D90 -0.00173 0.00004 0.00174 -0.00140 0.00034 -0.00140 D91 0.00378 0.00002 0.00253 -0.00245 0.00009 0.00387 D92 -3.13507 0.00003 0.00242 -0.00209 0.00034 -3.13473 D93 -3.14095 0.00000 -0.00152 0.00178 0.00026 -3.14069 D94 0.00492 -0.00002 -0.00240 0.00234 -0.00006 0.00486 D95 -0.00210 -0.00001 -0.00142 0.00143 0.00001 -0.00209 D96 -3.13941 -0.00004 -0.00230 0.00198 -0.00032 -3.13973 D97 0.00107 -0.00002 -0.00045 0.00013 -0.00032 0.00075 D98 -3.13284 -0.00002 -0.00053 0.00050 -0.00003 -3.13288 D99 3.13838 0.00000 0.00042 -0.00042 0.00000 3.13838 D100 0.00447 0.00001 0.00034 -0.00005 0.00029 0.00475 D101 3.12863 0.00011 0.00312 -0.00130 0.00184 3.13047 D102 -0.00817 0.00004 -0.00339 0.00387 0.00049 -0.00769 D103 0.00316 -0.00024 -0.00495 0.00312 -0.00183 0.00133 D104 -3.13364 -0.00030 -0.01146 0.00829 -0.00318 -3.13682 D105 0.03276 0.00027 0.00099 -0.00100 0.00001 0.03276 D106 -3.12973 -0.00009 -0.00284 0.00154 -0.00128 -3.13101 D107 -3.12523 0.00062 0.00920 -0.00545 0.00373 -3.12150 D108 -0.00454 0.00026 0.00537 -0.00292 0.00245 -0.00209 D109 3.13880 0.00011 0.00270 -0.00178 0.00091 3.13972 D110 -0.00196 0.00005 0.00128 -0.00138 -0.00010 -0.00206 D111 -0.00761 0.00018 0.00926 -0.00698 0.00227 -0.00534 D112 3.13482 0.00011 0.00784 -0.00657 0.00126 3.13608 D113 -3.13898 0.00007 0.00090 -0.00039 0.00051 -3.13847 D114 0.00274 -0.00012 -0.00364 0.00232 -0.00133 0.00140 D115 0.00177 0.00014 0.00232 -0.00080 0.00153 0.00330 D116 -3.13969 -0.00006 -0.00222 0.00191 -0.00032 -3.14001 D117 -0.00290 -0.00012 -0.00203 0.00108 -0.00095 -0.00385 D118 3.13846 -0.00026 -0.00481 0.00267 -0.00213 3.13633 D119 3.13856 0.00007 0.00258 -0.00165 0.00092 3.13948 D120 -0.00327 -0.00006 -0.00020 -0.00006 -0.00026 -0.00353 D121 3.12533 -0.00043 -0.00563 0.00329 -0.00234 3.12299 D122 0.00447 -0.00008 -0.00188 0.00081 -0.00106 0.00341 D123 -0.01603 -0.00030 -0.00292 0.00173 -0.00119 -0.01722 D124 -3.13689 0.00006 0.00084 -0.00074 0.00009 -3.13680 Item Value Threshold Converged? Maximum Force 0.004476 0.000002 NO RMS Force 0.000867 0.000001 NO Maximum Displacement 0.400833 0.000006 NO RMS Displacement 0.110806 0.000004 NO Predicted change in Energy=-5.611820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901737 8.068578 6.704865 2 9 0 -1.694816 11.025676 3.035260 3 9 0 2.324598 9.166956 -0.072383 4 8 0 1.197925 8.339654 4.507515 5 7 0 1.077668 11.316497 4.965552 6 7 0 2.365949 11.122502 5.316554 7 7 0 2.140481 13.049207 4.161982 8 7 0 -0.467405 7.327247 6.523537 9 7 0 3.553138 3.979984 12.043394 10 6 0 2.960218 12.187196 4.813717 11 6 0 0.963634 12.461144 4.276290 12 6 0 0.054185 10.335934 5.243492 13 6 0 0.076171 9.148647 4.249771 14 6 0 -1.244082 8.330162 4.408409 15 6 0 -1.254928 7.109174 3.487899 16 6 0 -1.415115 7.894685 5.834484 17 6 0 -2.173072 7.337517 8.069655 18 6 0 -0.873213 7.010885 7.800443 19 6 0 2.803865 4.496629 11.324287 20 6 0 0.069856 6.367472 8.719545 21 6 0 -0.198015 6.287540 10.090807 22 6 0 0.692053 5.671958 10.948899 23 6 0 1.878308 5.128796 10.442419 24 6 0 2.160983 5.206885 9.075214 25 6 0 1.260170 5.821807 8.226448 26 6 0 0.202723 9.636943 2.819041 27 6 0 1.230312 9.178009 2.000412 28 6 0 1.319238 9.626017 0.695696 29 6 0 0.419270 10.523273 0.151598 30 6 0 -0.609008 10.989323 0.958715 31 6 0 -0.695370 10.539162 2.261241 32 1 0 4.019248 12.350493 4.928504 33 1 0 0.018964 12.818745 3.902179 34 1 0 1.009303 7.879452 5.344563 35 1 0 -2.071799 8.987120 4.145023 36 1 0 -2.736310 7.174471 8.972300 37 1 0 -1.101566 6.720586 10.494825 38 1 0 0.478200 5.616397 12.006126 39 1 0 3.076368 4.785483 8.686015 40 1 0 1.470129 5.877472 7.168836 41 1 0 1.949737 8.473541 2.385904 42 1 0 0.522450 10.847867 -0.872985 43 1 0 -1.339333 11.694717 0.591552 44 1 0 -0.904361 10.845071 5.219755 45 1 0 0.220214 9.953585 6.246993 46 1 0 -0.407884 6.464061 3.714110 47 1 0 -2.173211 6.542333 3.626256 48 1 0 -1.193489 7.416159 2.445244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864883 0.000000 3 F 8.628563 5.409988 0.000000 4 O 4.659298 4.213099 4.788454 0.000000 5 N 5.423085 3.390764 5.617486 3.014275 0.000000 6 N 6.245188 4.658701 5.732932 3.124590 1.349260 7 N 7.529733 4.480367 5.747663 4.815360 2.185767 8 N 2.551161 5.230009 7.394997 2.804040 4.552877 9 N 9.321047 12.582897 13.236543 9.019049 10.490388 10 C 7.409586 5.116774 5.779260 4.242996 2.079702 11 C 6.335116 3.266203 5.622709 4.134614 1.341008 12 C 4.001748 2.900179 5.897441 2.415561 1.444394 13 C 4.007739 2.852134 4.872040 1.406853 2.492973 14 C 2.844284 3.058512 5.789059 2.444036 3.823497 15 C 3.739158 3.967036 5.451888 2.927488 5.032498 16 C 1.731429 4.209156 7.105998 2.964257 4.321783 17 C 1.711156 6.259103 9.479908 5.005670 6.002920 18 C 2.536517 6.284947 8.766757 4.110793 5.511882 19 C 8.164054 11.470595 12.325816 7.988508 9.482819 20 C 3.972790 7.558044 9.498367 4.785733 6.292932 21 C 4.684743 8.629663 10.860250 6.110071 7.292874 22 C 6.055654 9.848103 11.676852 6.990275 8.234680 23 C 6.742438 10.119606 11.272399 6.782007 8.302092 24 C 6.280046 9.230740 9.969326 5.621886 7.442463 25 C 4.968366 7.922161 9.010751 4.491536 6.392055 26 C 5.215080 2.361353 3.617123 2.350389 2.862506 27 C 6.358973 3.611255 2.343942 2.643758 3.659029 28 C 7.506820 4.064126 1.345895 4.024849 4.598668 29 C 7.745961 3.610716 2.349476 4.934421 4.923093 30 C 6.841462 2.343574 3.604196 4.783276 4.359663 31 C 5.542349 1.354509 4.055731 3.669898 3.325840 32 H 8.330084 6.163607 6.165681 4.921781 3.118239 33 H 6.240964 2.627487 5.869297 4.671042 2.123291 34 H 4.145168 4.748038 5.721099 0.973660 3.458555 35 H 2.843467 2.351468 6.094847 3.352865 4.002300 36 H 2.442961 7.152967 10.554103 6.063841 6.910632 37 H 4.406982 8.633125 11.374938 6.614901 7.512943 38 H 6.748373 10.698539 12.724231 8.010200 9.078556 39 H 7.102212 9.676531 9.822016 5.798322 7.777582 40 H 4.912172 7.321703 7.999129 3.635803 5.881452 41 H 6.508012 4.496424 2.581574 2.254857 3.936685 42 H 8.767743 4.496917 2.591170 5.974712 5.883570 43 H 7.277540 2.558455 4.500530 5.747076 5.011668 44 H 3.728803 2.330120 6.422537 3.347239 2.053120 45 H 3.675523 3.889981 6.706842 2.566413 2.057875 46 H 4.211697 4.788044 5.395334 2.593446 5.226769 47 H 3.512549 4.547362 6.387399 3.920655 5.929129 48 H 4.635529 3.691620 4.666977 3.290086 5.169405 6 7 8 9 10 6 N 0.000000 7 N 2.257447 0.000000 8 N 4.887603 6.717056 0.000000 9 N 9.883085 12.098061 7.605114 0.000000 10 C 1.318929 1.356389 6.187987 10.953452 0.000000 11 C 2.200136 1.320551 5.784020 11.788279 2.085718 12 C 2.443006 3.589449 3.311007 9.943815 3.472305 13 C 3.205809 4.414006 2.963611 9.977222 4.227119 14 C 4.653409 5.812520 2.466340 10.011512 5.719889 15 C 5.706271 6.875114 3.143700 10.300769 6.731386 16 C 4.998349 6.481406 1.301896 8.863351 6.213787 17 C 6.519845 8.154756 2.302148 7.736480 7.776321 18 C 5.793727 7.666948 1.376682 6.839707 7.099994 19 C 8.954709 11.175208 6.462260 1.159935 10.077538 20 C 6.281934 8.348919 2.456067 5.374135 7.581482 21 C 7.262524 9.291914 3.725449 4.817527 8.522209 22 C 8.014591 10.128375 4.864993 3.499501 9.232191 23 C 7.901696 10.111653 5.068845 2.586107 9.092514 24 C 7.011709 9.254312 4.232660 3.500497 8.217291 25 C 6.147162 8.338474 2.854956 4.818620 7.419911 26 C 3.622706 4.147523 4.416679 11.327628 4.252799 27 C 4.008432 4.526254 5.173609 11.544544 4.467938 28 C 4.968641 4.940426 6.514612 12.870053 5.119624 29 C 5.552063 5.042429 7.183480 13.930204 5.564208 30 C 5.278150 4.697205 6.663190 13.759521 5.388443 31 C 4.364275 4.237357 5.341867 12.520510 4.753364 32 H 2.095697 2.146048 6.921502 10.995652 1.077677 33 H 3.222737 2.149754 6.104476 12.525713 3.143362 34 H 3.515486 5.422585 1.968648 8.157897 4.758626 35 H 5.062207 5.851849 3.314602 10.913093 6.000735 36 H 7.415151 9.024122 3.341812 7.693733 8.652840 37 H 7.629876 9.521933 4.067102 5.619185 8.868872 38 H 8.867421 10.933455 5.820649 3.483459 10.053186 39 H 7.212196 9.467412 4.867772 3.485418 8.354252 40 H 5.634162 7.805404 2.504456 5.630339 6.897794 41 H 3.972270 4.911981 4.927126 10.771725 4.550448 42 H 6.464078 5.728422 8.251250 14.939403 6.330489 43 H 6.031765 5.166403 7.417783 14.649166 6.046102 44 H 3.283484 3.904890 3.777018 10.656490 4.111099 45 H 2.614625 4.197329 2.728909 8.966079 3.814567 46 H 5.653587 7.075232 2.939645 9.551823 6.731086 47 H 6.666260 7.825238 3.452550 10.497854 7.721828 48 H 5.886509 6.767110 4.143377 11.245544 6.754682 11 12 13 14 15 11 C 0.000000 12 C 2.505812 0.000000 13 C 3.429421 1.548423 0.000000 14 C 4.685774 2.531004 1.561459 0.000000 15 C 5.846979 3.899726 2.551808 1.529139 0.000000 16 C 5.379495 2.909950 2.511508 1.500860 2.479747 17 C 7.104934 4.683841 4.788611 3.905520 4.678420 18 C 6.745294 4.295814 4.251898 3.658406 4.330520 19 C 10.793248 8.867598 8.895525 8.883199 9.203704 20 C 7.594352 5.275593 5.264395 4.915738 5.447503 21 C 8.559872 6.320566 6.509901 6.128312 6.737250 22 C 9.523157 7.396703 7.572648 7.320702 7.843650 23 C 9.623985 7.580934 7.599724 7.510483 7.880636 24 C 8.779954 6.740018 6.570299 6.567221 6.819475 25 C 7.731266 5.543444 5.318241 5.209659 5.516963 26 C 3.267824 2.527571 1.517048 2.515355 2.993615 27 C 4.003713 3.638906 2.528343 3.555267 3.559370 28 C 4.580944 4.773551 3.795332 4.694048 4.556010 29 C 4.589636 5.108401 4.336165 5.069212 5.058648 30 C 3.955473 4.384753 3.832572 4.401687 4.676488 31 C 3.241409 3.081713 2.546185 3.129073 3.685460 32 H 3.126405 4.458632 5.124486 6.643509 7.573883 33 H 1.077144 2.822182 3.686965 4.690302 5.864608 34 H 4.704805 2.637569 1.918375 2.481384 3.027750 35 H 4.615184 2.746951 2.156580 1.089073 2.150761 36 H 7.980664 5.629007 5.840351 4.938772 5.681321 37 H 8.711442 6.479429 6.803179 6.297261 7.019368 38 H 10.336178 8.257544 8.532261 8.249611 8.819995 39 H 9.100829 7.196670 6.907869 7.037681 7.154025 40 H 7.208890 5.058630 4.600505 4.582858 4.742607 41 H 4.521829 3.902235 2.727640 3.783063 3.653186 42 H 5.414087 6.155699 5.415638 6.111677 6.012837 43 H 4.412296 5.042690 4.676397 5.088978 5.424312 44 H 2.644092 1.085631 2.186359 2.664294 4.132693 45 H 3.274782 1.086633 2.158140 2.856581 4.228394 46 H 6.177549 4.188546 2.779972 2.159540 1.088497 47 H 6.730131 4.687019 3.498766 2.161336 1.087977 48 H 5.784270 4.232253 2.805328 2.166097 1.088643 16 17 18 19 20 16 C 0.000000 17 C 2.425061 0.000000 18 C 2.222556 1.367039 0.000000 19 C 7.712620 6.590385 5.679776 0.000000 20 C 3.586237 2.528650 1.465642 4.214207 0.000000 21 C 4.709621 3.014691 2.494972 3.706766 1.399465 22 C 5.961368 4.390111 3.762387 2.445826 2.416793 23 C 6.303161 5.188655 4.253606 1.426177 2.788030 24 C 5.524045 4.933029 3.753105 2.444604 2.417907 25 C 4.144329 3.756210 2.479256 3.706170 1.399193 26 C 3.840020 6.204893 5.733078 10.272680 6.747076 27 C 4.831699 7.197648 6.539236 10.551115 7.375129 28 C 6.073000 8.474003 7.881826 11.894607 8.749927 29 C 6.524541 8.919915 8.515410 12.916490 9.529034 30 C 5.830928 8.145394 7.918776 12.698341 9.058303 31 C 4.503261 6.794984 6.569865 11.440964 7.726465 32 H 7.085713 8.563970 7.790740 10.201293 8.109639 33 H 5.480580 7.226115 7.051502 11.493519 8.051617 34 H 2.473470 4.224609 3.213973 7.100777 3.815644 35 H 2.116347 4.258424 4.324836 9.771307 5.689946 36 H 3.479965 1.076378 2.207066 6.587580 2.930819 37 H 4.816181 2.722164 2.719579 4.570162 2.156047 38 H 6.845758 5.048495 4.632352 2.669739 3.395950 39 H 6.162125 5.869361 4.619074 2.667991 3.397488 40 H 3.764874 4.026925 2.678583 4.577483 2.146058 41 H 4.852835 7.112884 6.278984 9.820389 6.934297 42 H 7.580606 9.977936 9.586379 13.939746 10.596953 43 H 6.475672 8.694960 8.609510 13.570930 9.819859 44 H 3.056721 4.694091 4.621894 9.556096 5.765980 45 H 2.661491 3.986693 3.502610 7.888760 4.358478 46 H 2.749033 4.780124 4.148935 8.491225 5.029109 47 H 2.698116 4.513990 4.396973 9.392330 5.568080 48 H 3.430022 5.709620 5.380054 10.165623 6.485571 21 22 23 24 25 21 C 0.000000 22 C 1.381117 0.000000 23 C 2.403630 1.399553 0.000000 24 C 2.786416 2.425849 1.398304 0.000000 25 C 2.412269 2.785130 2.402683 1.382026 0.000000 26 C 8.016087 9.058429 9.013704 7.912009 6.701754 27 C 8.709157 9.625879 9.385282 8.166321 7.073084 28 C 10.085414 11.007094 10.748775 9.510709 8.437282 29 C 10.821753 11.840244 11.710259 10.532258 9.381583 30 C 10.279629 11.391704 11.422485 10.343452 9.111366 31 C 8.923326 10.054354 10.140393 9.111650 7.852470 32 H 9.010776 9.587399 9.334870 8.466374 7.817461 33 H 9.000157 10.059119 10.264853 9.449283 8.318476 34 H 5.149624 6.031771 5.857424 4.731462 3.549943 35 H 6.793463 8.057413 8.375393 7.517539 6.146483 36 H 2.912155 4.232985 5.257446 5.278775 4.284606 37 H 1.080354 2.126705 3.378786 3.866628 3.395752 38 H 2.139193 1.080069 2.154817 3.404366 3.865183 39 H 3.866678 3.404621 2.153641 1.080271 2.140968 40 H 3.389509 3.864779 3.382821 2.135707 1.079688 41 H 8.291981 9.097006 8.723523 7.447317 6.451290 42 H 11.896234 12.906423 12.750863 11.553014 10.421382 43 H 10.989814 12.152152 12.268012 11.239070 9.976980 44 H 6.707992 7.882432 8.227714 7.486658 6.241681 45 H 5.328199 6.376746 6.605261 5.856328 4.698015 46 H 6.382591 7.360670 7.230474 6.076266 4.853462 47 H 6.764372 7.911282 8.054376 7.089414 5.785242 48 H 7.792264 8.883110 8.866949 7.751765 6.479561 26 27 28 29 30 26 C 0.000000 27 C 1.391659 0.000000 28 C 2.399025 1.382353 0.000000 29 C 2.819171 2.426033 1.382409 0.000000 30 C 2.438986 2.783719 2.376113 1.387802 0.000000 31 C 1.389861 2.372556 2.709872 2.386057 1.380825 32 H 5.136054 5.139703 5.712222 6.254391 6.247621 33 H 3.366128 4.282411 4.708052 4.415460 3.522090 34 H 3.180818 3.594224 4.975793 5.857031 5.614793 35 H 2.711816 3.942047 4.879055 4.951023 4.037466 36 H 7.250122 8.267737 9.537280 9.948716 9.126667 37 H 8.314082 9.145033 10.503558 11.124554 10.459547 38 H 10.032108 10.647304 12.029556 12.830072 12.332707 39 H 8.137314 8.209719 9.505970 10.621613 10.572644 40 H 5.887329 6.137073 7.481704 8.481120 8.307794 41 H 2.143168 1.078171 2.140686 3.396448 3.861762 42 H 3.898669 3.397926 2.142090 1.079712 2.157621 43 H 3.402070 3.862872 3.370217 2.158361 1.079705 44 H 2.906654 4.207149 5.186289 5.248025 4.273699 45 H 3.442589 4.433427 5.668514 6.125194 5.452178 46 H 3.352785 3.603604 4.700185 5.463779 5.301948 47 H 3.984126 4.601535 5.504043 5.885753 5.416477 48 H 2.649719 3.029323 3.776001 4.185207 3.913935 31 32 33 34 35 31 C 0.000000 32 H 5.711640 0.000000 33 H 2.898180 4.156305 0.000000 34 H 4.414391 5.405838 5.240025 0.000000 35 H 2.802147 7.001927 4.371683 3.486977 0.000000 36 H 7.779775 9.422370 8.071895 5.261852 5.199026 37 H 9.085066 9.428814 9.050199 5.685414 6.811645 38 H 10.980605 10.391334 10.851667 7.055488 8.925313 39 H 9.413212 8.499252 9.836976 5.001070 8.048477 40 H 7.106703 7.308700 7.807573 2.747409 5.599876 41 H 3.358411 5.077248 4.990769 3.160858 4.419391 42 H 3.376649 6.938498 5.190380 6.906984 5.947513 43 H 2.130224 6.924852 3.750821 6.531727 4.527112 44 H 2.981621 5.156845 2.546355 3.531655 2.443346 45 H 4.131273 4.681479 3.707802 2.395635 3.256632 46 H 4.335889 7.464874 6.371780 2.582659 3.052888 47 H 4.474587 8.589361 6.653954 3.856016 2.501277 48 H 3.167827 7.595187 5.725438 3.670556 2.475600 36 37 38 39 40 36 H 0.000000 37 H 2.279579 0.000000 38 H 4.686658 2.449270 0.000000 39 H 6.290982 4.946873 4.296980 0.000000 40 H 4.756976 4.287967 4.944842 2.464605 0.000000 41 H 8.187016 8.839564 10.142848 7.386640 5.463152 42 H 11.001954 12.202417 13.901142 11.603856 9.501253 43 H 9.623986 11.084824 13.059169 11.521990 9.219223 44 H 5.559760 6.699002 8.677865 8.036154 5.840733 45 H 4.887924 5.499405 7.214248 6.388719 4.361970 46 H 5.794378 6.820930 8.382196 6.299006 3.975695 47 H 5.412658 6.953950 8.837961 7.499717 5.125021 48 H 6.711272 8.080100 9.871380 8.006207 5.636908 41 42 43 44 45 41 H 0.000000 42 H 4.277258 0.000000 43 H 4.941018 2.515603 0.000000 44 H 4.669127 6.257578 4.725607 0.000000 45 H 4.482163 7.182282 6.119456 1.764833 0.000000 46 H 3.370537 6.412856 6.162607 4.659046 4.357382 47 H 4.718765 6.785822 6.037536 4.760543 4.922741 48 H 3.316843 5.072644 4.665137 4.420288 4.784389 46 47 48 46 H 0.000000 47 H 1.769244 0.000000 48 H 1.770222 1.765847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392243 0.0699931 0.0654581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.9653653813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3131.9255389550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.060323 0.002441 -0.007682 Rot= 0.999999 -0.000372 -0.000727 0.001526 Ang= -0.20 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 4.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2394 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3274 1928. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55978710 A.U. after 10 cycles NFock= 10 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 -0.000271258 0.000765802 -0.000255861 2 9 -0.000784953 0.000613347 0.000501498 3 9 -0.001125844 0.000458612 0.000670286 4 8 -0.002075276 -0.000286111 0.001080427 5 7 0.000548497 -0.000961075 0.001085492 6 7 0.000136830 -0.001186162 0.000409589 7 7 -0.001137066 -0.000237784 -0.000141780 8 7 -0.000066004 0.000734506 -0.000065741 9 7 -0.000611282 0.000612038 -0.000786877 10 6 -0.001972816 0.000090862 -0.000329769 11 6 0.001656195 0.001723664 -0.000179447 12 6 0.001297636 0.000290149 -0.000470744 13 6 0.000168777 -0.000065101 0.000127856 14 6 0.000743336 -0.000005011 0.000181443 15 6 0.000038346 -0.000143895 0.000245287 16 6 0.000398562 -0.000472837 -0.000516599 17 6 -0.000041014 -0.000111187 -0.000064428 18 6 0.000488799 -0.000145445 -0.000199911 19 6 0.000889759 -0.001036847 0.001379038 20 6 0.000361624 -0.000093106 0.000105865 21 6 0.000533565 -0.000362684 -0.000777989 22 6 0.000398063 -0.000023574 -0.000934721 23 6 0.000125728 0.000082365 -0.000024716 24 6 -0.000940410 0.000339994 0.000686355 25 6 -0.000595473 0.000335941 0.000218804 26 6 0.000036284 -0.000372702 -0.000757947 27 6 -0.000273165 -0.000095889 0.000300817 28 6 0.001009733 -0.000211686 -0.000739868 29 6 0.000124611 -0.000274247 0.000034439 30 6 0.000031917 -0.000243039 0.000271819 31 6 0.000609526 0.000004058 -0.000495337 32 1 -0.000218700 -0.000073299 -0.000024263 33 1 0.000116269 0.000157247 -0.000320646 34 1 0.000636850 0.000073093 -0.000800138 35 1 -0.000178182 0.000308405 -0.000088532 36 1 0.000100301 -0.000005605 -0.000125438 37 1 -0.000174959 0.000132635 -0.000034201 38 1 0.000350266 -0.000163955 0.000072450 39 1 0.000040719 -0.000028662 0.000307008 40 1 -0.000241074 0.000171884 -0.000105887 41 1 0.000061594 0.000171666 0.000196420 42 1 0.000161805 -0.000056120 0.000088432 43 1 -0.000081944 0.000076670 0.000092928 44 1 -0.000396438 0.000142390 -0.000425292 45 1 0.000053534 -0.000432529 0.000427398 46 1 0.000117078 0.000146498 -0.000028325 47 1 -0.000162697 -0.000324787 0.000021358 48 1 0.000112354 -0.000018490 0.000189447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002075276 RMS 0.000555117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002161439 RMS 0.000447210 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= -4.78D-04 DEPred=-5.61D-04 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 2.5227D-01 6.7862D-01 Trust test= 8.52D-01 RLast= 2.26D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00237 0.00381 0.00494 0.00639 0.00817 Eigenvalues --- 0.01185 0.01220 0.01386 0.01524 0.01691 Eigenvalues --- 0.01732 0.01742 0.01769 0.01847 0.01851 Eigenvalues --- 0.02053 0.02121 0.02125 0.02185 0.02193 Eigenvalues --- 0.02225 0.02226 0.02228 0.02244 0.02256 Eigenvalues --- 0.02262 0.02270 0.02281 0.02293 0.02298 Eigenvalues --- 0.02300 0.02317 0.02320 0.02391 0.02458 Eigenvalues --- 0.02496 0.02554 0.02594 0.04336 0.04551 Eigenvalues --- 0.05040 0.05313 0.05424 0.05648 0.05690 Eigenvalues --- 0.05917 0.07011 0.07599 0.09624 0.12655 Eigenvalues --- 0.15581 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.16169 0.16529 Eigenvalues --- 0.17493 0.18882 0.20270 0.21991 0.22323 Eigenvalues --- 0.22473 0.22837 0.23308 0.23487 0.23716 Eigenvalues --- 0.23793 0.24396 0.24649 0.24946 0.24978 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25191 Eigenvalues --- 0.26048 0.27677 0.27841 0.29511 0.30015 Eigenvalues --- 0.31069 0.31775 0.33642 0.34778 0.34958 Eigenvalues --- 0.34982 0.35053 0.35141 0.35212 0.35841 Eigenvalues --- 0.35942 0.35950 0.35997 0.36004 0.36041 Eigenvalues --- 0.36198 0.36225 0.36296 0.36374 0.36490 Eigenvalues --- 0.38982 0.39744 0.41401 0.42163 0.42938 Eigenvalues --- 0.43572 0.43785 0.44961 0.46075 0.46747 Eigenvalues --- 0.47268 0.47335 0.47500 0.47833 0.47964 Eigenvalues --- 0.48488 0.48834 0.49049 0.49952 0.52555 Eigenvalues --- 0.53265 0.53684 0.54490 0.56809 0.60294 Eigenvalues --- 0.63832 0.65180 1.28907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.75166993D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57626 0.20108 0.25970 -0.03704 Iteration 1 RMS(Cart)= 0.02613911 RMS(Int)= 0.00007967 Iteration 2 RMS(Cart)= 0.00019155 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27193 -0.00012 0.00112 -0.00101 0.00011 3.27204 R2 3.23362 0.00049 0.00019 0.00095 0.00114 3.23476 R3 2.55965 0.00109 0.00049 0.00101 0.00150 2.56115 R4 2.54337 -0.00138 -0.00111 -0.00094 -0.00206 2.54132 R5 2.65857 -0.00097 -0.00118 -0.00067 -0.00186 2.65671 R6 1.83995 -0.00085 -0.00106 -0.00032 -0.00138 1.83857 R7 2.54973 -0.00096 0.00057 -0.00175 -0.00118 2.54856 R8 2.53414 0.00136 0.00044 0.00163 0.00207 2.53621 R9 2.72951 -0.00105 -0.00096 -0.00127 -0.00222 2.72729 R10 2.49241 -0.00003 -0.00011 -0.00003 -0.00014 2.49228 R11 2.56320 -0.00027 0.00010 -0.00042 -0.00032 2.56289 R12 2.49548 -0.00216 -0.00029 -0.00252 -0.00281 2.49267 R13 2.46023 -0.00048 -0.00060 0.00005 -0.00055 2.45967 R14 2.60155 -0.00054 -0.00015 -0.00046 -0.00061 2.60094 R15 2.19196 -0.00115 -0.00012 -0.00051 -0.00063 2.19133 R16 2.03651 -0.00023 0.00014 -0.00062 -0.00049 2.03603 R17 2.03551 0.00007 0.00007 0.00010 0.00017 2.03568 R18 2.92610 -0.00035 -0.00087 0.00026 -0.00061 2.92549 R19 2.05155 0.00043 0.00011 0.00078 0.00090 2.05244 R20 2.05344 0.00055 0.00035 0.00044 0.00079 2.05423 R21 2.95073 -0.00165 -0.00119 -0.00115 -0.00234 2.94839 R22 2.86680 -0.00015 0.00112 -0.00172 -0.00060 2.86620 R23 2.88965 0.00002 -0.00012 0.00016 0.00003 2.88969 R24 2.83622 -0.00136 -0.00114 -0.00086 -0.00200 2.83422 R25 2.05805 0.00034 0.00011 0.00056 0.00067 2.05872 R26 2.05696 0.00000 -0.00001 -0.00012 -0.00013 2.05683 R27 2.05598 0.00031 -0.00005 0.00063 0.00058 2.05656 R28 2.05724 -0.00018 0.00004 -0.00029 -0.00025 2.05699 R29 2.58333 0.00032 0.00012 0.00016 0.00028 2.58361 R30 2.03406 -0.00016 0.00005 -0.00034 -0.00029 2.03377 R31 2.76966 0.00018 -0.00017 0.00053 0.00036 2.77002 R32 2.69508 0.00074 0.00005 0.00114 0.00119 2.69627 R33 2.64461 -0.00069 -0.00007 -0.00096 -0.00103 2.64358 R34 2.64409 -0.00101 0.00001 -0.00143 -0.00142 2.64268 R35 2.60993 0.00027 -0.00018 0.00050 0.00032 2.61025 R36 2.04157 0.00019 0.00012 0.00028 0.00040 2.04197 R37 2.64477 -0.00090 0.00013 -0.00142 -0.00129 2.64348 R38 2.04104 0.00001 0.00009 -0.00005 0.00004 2.04108 R39 2.64241 -0.00065 0.00000 -0.00096 -0.00095 2.64146 R40 2.61165 0.00042 -0.00018 0.00071 0.00053 2.61218 R41 2.04142 -0.00006 0.00011 -0.00020 -0.00009 2.04133 R42 2.04031 0.00007 0.00005 0.00005 0.00011 2.04042 R43 2.62985 -0.00053 0.00017 -0.00093 -0.00076 2.62909 R44 2.62646 0.00018 0.00007 0.00001 0.00009 2.62654 R45 2.61227 -0.00014 0.00021 -0.00032 -0.00011 2.61216 R46 2.03745 -0.00000 -0.00011 0.00013 0.00003 2.03747 R47 2.61237 -0.00034 0.00012 -0.00043 -0.00031 2.61206 R48 2.62257 0.00018 -0.00019 0.00037 0.00017 2.62274 R49 2.04036 -0.00009 0.00004 -0.00018 -0.00014 2.04022 R50 2.60938 -0.00033 -0.00002 -0.00045 -0.00047 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-2.93460 D8 0.00598 0.00003 0.00026 0.00049 0.00075 0.00673 D9 3.07404 0.00002 0.00038 0.00004 0.00042 3.07445 D10 -0.00813 -0.00001 0.00024 -0.00063 -0.00039 -0.00852 D11 -3.13316 -0.00014 -0.00012 -0.00322 -0.00334 -3.13650 D12 -3.07032 0.00003 0.00019 -0.00010 0.00009 -3.07023 D13 0.08784 -0.00010 -0.00017 -0.00269 -0.00286 0.08498 D14 -1.36289 0.00010 -0.00600 0.00619 0.00019 -1.36270 D15 2.77788 0.00013 -0.00581 0.00688 0.00107 2.77895 D16 0.73338 -0.00001 -0.00655 0.00635 -0.00020 0.73318 D17 1.69061 0.00009 -0.00599 0.00581 -0.00018 1.69043 D18 -0.45180 0.00012 -0.00580 0.00650 0.00070 -0.45111 D19 -2.49630 -0.00001 -0.00654 0.00596 -0.00058 -2.49688 D20 -0.00210 -0.00006 -0.00068 -0.00023 -0.00092 -0.00301 D21 3.13027 0.00001 -0.00029 0.00069 0.00040 3.13067 D22 -0.00255 0.00005 0.00082 -0.00011 0.00071 -0.00184 D23 -3.13475 -0.00002 0.00041 -0.00105 -0.00063 -3.13538 D24 0.00629 -0.00003 -0.00060 0.00042 -0.00018 0.00611 D25 3.13035 0.00012 -0.00023 0.00320 0.00297 3.13331 D26 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-0.00034 -0.00049 -3.13337 D99 3.13838 0.00002 0.00009 0.00035 0.00044 3.13882 D100 0.00475 0.00000 -0.00011 0.00020 0.00009 0.00484 D101 3.13047 0.00003 0.00005 0.00158 0.00163 3.13210 D102 -0.00769 -0.00004 -0.00040 -0.00036 -0.00076 -0.00845 D103 0.00133 -0.00008 -0.00090 -0.00187 -0.00278 -0.00144 D104 -3.13682 -0.00015 -0.00136 -0.00381 -0.00517 3.14120 D105 0.03276 0.00004 0.00085 -0.00069 0.00016 0.03292 D106 -3.13101 -0.00001 -0.00035 -0.00089 -0.00125 -3.13226 D107 -3.12150 0.00015 0.00182 0.00281 0.00463 -3.11687 D108 -0.00209 0.00010 0.00062 0.00261 0.00322 0.00113 D109 3.13972 0.00005 0.00039 0.00107 0.00145 3.14117 D110 -0.00206 0.00001 0.00065 -0.00017 0.00048 -0.00158 D111 -0.00534 0.00012 0.00084 0.00301 0.00386 -0.00148 D112 3.13608 0.00008 0.00110 0.00178 0.00288 3.13896 D113 -3.13847 0.00001 0.00023 0.00036 0.00059 -3.13788 D114 0.00140 -0.00007 -0.00018 -0.00167 -0.00185 -0.00045 D115 0.00330 0.00005 -0.00003 0.00160 0.00157 0.00487 D116 -3.14001 -0.00003 -0.00044 -0.00043 -0.00087 -3.14088 D117 -0.00385 -0.00004 -0.00028 -0.00092 -0.00119 -0.00504 D118 3.13633 -0.00009 -0.00055 -0.00207 -0.00262 3.13371 D119 3.13948 0.00004 0.00014 0.00114 0.00128 3.14076 D120 -0.00353 -0.00000 -0.00013 -0.00001 -0.00015 -0.00368 D121 3.12299 -0.00008 -0.00120 -0.00141 -0.00261 3.12038 D122 0.00341 -0.00004 -0.00002 -0.00121 -0.00124 0.00217 D123 -0.01722 -0.00004 -0.00093 -0.00028 -0.00122 -0.01843 D124 -3.13680 0.00001 0.00024 -0.00008 0.00016 -3.13664 Item Value Threshold Converged? Maximum Force 0.002161 0.000002 NO RMS Force 0.000447 0.000001 NO Maximum Displacement 0.128613 0.000006 NO RMS Displacement 0.026180 0.000004 NO Predicted change in Energy=-8.752451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.910297 8.067857 6.694132 2 9 0 -1.688979 11.044765 3.040386 3 9 0 2.311634 9.164933 -0.079180 4 8 0 1.180215 8.321555 4.492861 5 7 0 1.077807 11.288719 4.987530 6 7 0 2.358625 11.077012 5.352917 7 7 0 2.165455 13.019497 4.213524 8 7 0 -0.474502 7.330278 6.511299 9 7 0 3.581408 4.028260 12.033147 10 6 0 2.966501 12.142024 4.867513 11 6 0 0.983274 12.441977 4.307599 12 6 0 0.042868 10.315855 5.243099 13 6 0 0.063056 9.136757 4.240136 14 6 0 -1.256851 8.319156 4.393976 15 6 0 -1.261208 7.094104 3.478800 16 6 0 -1.426257 7.888006 5.820449 17 6 0 -2.176940 7.341566 8.059711 18 6 0 -0.876072 7.018495 7.790321 19 6 0 2.821610 4.535190 11.318724 20 6 0 0.071908 6.383450 8.710496 21 6 0 -0.192488 6.305543 10.081993 22 6 0 0.702736 5.697917 10.940665 23 6 0 1.891140 5.159855 10.435663 24 6 0 2.169792 5.236600 9.068071 25 6 0 1.264371 5.843752 8.218156 26 6 0 0.192544 9.633647 2.812969 27 6 0 1.216932 9.171443 1.992853 28 6 0 1.311462 9.627785 0.691488 29 6 0 0.420214 10.537030 0.153394 30 6 0 -0.603597 11.008330 0.963293 31 6 0 -0.695461 10.550260 2.262418 32 1 0 4.025348 12.293752 4.996563 33 1 0 0.047612 12.811771 3.922602 34 1 0 0.995171 7.859423 5.328796 35 1 0 -2.084982 8.974850 4.127305 36 1 0 -2.737524 7.180525 8.964186 37 1 0 -1.097844 6.735303 10.486041 38 1 0 0.492189 5.644081 11.998668 39 1 0 3.087611 4.819756 8.679830 40 1 0 1.471927 5.898550 7.159967 41 1 0 1.930525 8.459672 2.375799 42 1 0 0.528581 10.868060 -0.868516 43 1 0 -1.325820 11.724926 0.601617 44 1 0 -0.911197 10.833933 5.211827 45 1 0 0.193826 9.922159 6.245045 46 1 0 -0.410406 6.455424 3.708798 47 1 0 -2.176408 6.521868 3.617784 48 1 0 -1.198868 7.397343 2.435240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868620 0.000000 3 F 8.622639 5.410209 0.000000 4 O 4.652123 4.214005 4.784867 0.000000 5 N 5.402909 3.392048 5.630661 3.009859 0.000000 6 N 6.214131 4.661753 5.758987 3.117835 1.348637 7 N 7.512351 4.486924 5.771165 4.808263 2.185785 8 N 2.551578 5.226817 7.386672 2.791918 4.516724 9 N 9.325538 12.564955 13.217647 9.003001 10.422237 10 C 7.380524 5.120143 5.810481 4.234048 2.075981 11 C 6.323635 3.270927 5.634482 4.129284 1.342105 12 C 3.984994 2.895264 5.899031 2.415294 1.443218 13 C 4.000685 2.854737 4.869639 1.405869 2.493844 14 C 2.843898 3.073742 5.784336 2.439072 3.823773 15 C 3.742466 3.997864 5.450941 2.914705 5.034089 16 C 1.731487 4.214606 7.099858 2.957050 4.304525 17 C 1.711759 6.256630 9.471722 4.995327 5.967554 18 C 2.537886 6.279615 8.757723 4.098722 5.468830 19 C 8.168313 11.456477 12.312871 7.976411 9.419927 20 C 3.974481 7.548426 9.487435 4.772111 6.239710 21 C 4.687200 8.618814 10.848787 6.098116 7.238733 22 C 6.058356 9.834811 11.663864 6.977509 8.175425 23 C 6.746061 10.106411 11.259635 6.768948 8.240549 24 C 6.281633 9.217261 9.956110 5.606135 7.380474 25 C 4.969623 7.910887 8.998488 4.474864 6.333990 26 C 5.209870 2.362859 3.615904 2.349280 2.872572 27 C 6.352476 3.612614 2.343445 2.640777 3.670192 28 C 7.502557 4.065440 1.344806 4.021679 4.611862 29 C 7.744055 3.611262 2.348236 4.931218 4.936227 30 C 6.841766 2.343863 3.603253 4.781067 4.370380 31 C 5.541472 1.355304 4.055222 3.668810 3.334072 32 H 8.297175 6.167669 6.203989 4.911909 3.114188 33 H 6.239818 2.629898 5.868516 4.665836 2.124867 34 H 4.142496 4.752672 5.716960 0.972930 3.447226 35 H 2.844711 2.371236 6.087765 3.349916 4.012134 36 H 2.443430 7.150049 10.545821 6.053377 6.873704 37 H 4.408998 8.623149 11.364486 6.604843 7.463290 38 H 6.752015 10.685304 12.711459 7.998711 9.020031 39 H 7.104088 9.662809 9.808310 5.781994 7.714913 40 H 4.911903 7.310664 7.986213 3.615176 5.824838 41 H 6.498852 4.497243 2.582549 2.250332 3.943573 42 H 8.767021 4.497589 2.589010 5.971070 5.896768 43 H 7.280348 2.557752 4.499791 5.744992 5.020351 44 H 3.720861 2.316151 6.416148 3.347082 2.052627 45 H 3.643583 3.882659 6.712251 2.570028 2.056758 46 H 4.214453 4.810777 5.394415 2.574349 5.216385 47 H 3.520311 4.585583 6.387163 3.907883 5.932031 48 H 4.638614 3.729624 4.665866 3.278415 5.180757 6 7 8 9 10 6 N 0.000000 7 N 2.260261 0.000000 8 N 4.838024 6.679548 0.000000 9 N 9.788033 11.999741 7.605559 0.000000 10 C 1.318855 1.356221 6.139660 10.842398 0.000000 11 C 2.201684 1.319065 5.754205 11.714309 2.082466 12 C 2.440113 3.588186 3.284764 9.907566 3.467504 13 C 3.205076 4.415480 2.951359 9.960250 4.225544 14 C 4.647258 5.817040 2.464347 10.008870 5.716227 15 C 5.699041 6.884194 3.141773 10.296950 6.729305 16 C 4.971285 6.466436 1.301604 8.864083 6.188786 17 C 6.469285 8.117171 2.301305 7.741108 7.725899 18 C 5.733740 7.619475 1.376359 6.841944 7.039796 19 C 8.865700 11.085931 6.464379 1.159600 9.975121 20 C 6.207410 8.285097 2.455914 5.376200 7.503890 21 C 7.186047 9.223666 3.725516 4.820302 8.440055 22 C 7.930925 10.049852 4.865159 3.502574 9.139711 23 C 7.814448 10.028173 5.070269 2.586401 8.995075 24 C 6.924482 9.172794 4.232359 3.499203 8.121842 25 C 6.065806 8.266823 2.854260 4.818592 7.334323 26 C 3.636832 4.161480 4.407732 11.310015 4.267077 27 C 4.027989 4.542973 5.164029 11.526083 4.488766 28 C 4.992568 4.963643 6.506797 12.850703 5.147789 29 C 5.575308 5.068843 7.176820 13.909917 5.593076 30 C 5.296063 4.719793 6.657710 13.739626 5.410526 31 C 4.376768 4.253092 5.335738 12.501810 4.767620 32 H 2.094137 2.144542 6.868708 10.864114 1.077420 33 H 3.224279 2.147800 6.084465 12.466705 3.140276 34 H 3.494634 5.407380 1.959145 8.143388 4.737045 35 H 5.066247 5.867949 3.313863 10.912336 6.008026 36 H 7.361699 8.983406 3.340711 7.699624 8.598552 37 H 7.559536 9.459635 4.067078 5.622901 8.793145 38 H 8.784438 10.853804 5.821423 3.486451 9.959863 39 H 7.124116 9.382644 4.867637 3.480666 8.256151 40 H 5.555910 7.737596 2.501840 5.629901 6.816895 41 H 3.987100 4.921832 4.915490 10.753009 4.565260 42 H 6.488370 5.756315 8.245225 14.918295 6.361482 43 H 6.047295 5.187561 7.413637 14.628720 6.065958 44 H 3.281879 3.903728 3.762303 10.631608 4.106847 45 H 2.610735 4.196177 2.689870 8.928376 3.809609 46 H 5.632916 7.069432 2.936578 9.545705 6.714428 47 H 6.657819 7.837466 3.452889 10.497088 7.719941 48 H 5.891397 6.788931 4.140467 11.239287 6.765962 11 12 13 14 15 11 C 0.000000 12 C 2.505976 0.000000 13 C 3.431593 1.548100 0.000000 14 C 4.692896 2.529246 1.560222 0.000000 15 C 5.858699 3.897826 2.550635 1.529156 0.000000 16 C 5.369656 2.895878 2.504959 1.499805 2.478072 17 C 7.076687 4.659104 4.778018 3.903827 4.678093 18 C 6.708255 4.266776 4.239436 3.656757 4.329349 19 C 10.726259 8.834631 8.882029 8.882813 9.202274 20 C 7.544657 5.242852 5.250229 4.913747 5.445445 21 C 8.507754 6.289109 6.496798 6.127075 6.735440 22 C 9.463542 7.363629 7.558565 7.319154 7.841291 23 C 9.560685 7.547395 7.585658 7.509528 7.878868 24 C 8.717074 6.704703 6.554275 6.564389 6.816306 25 C 7.675158 5.508425 5.302046 5.206586 5.513930 26 C 3.278092 2.528506 1.516730 2.515594 3.001001 27 C 4.013607 3.640358 2.526443 3.551251 3.558729 28 C 4.593870 4.774928 3.793748 4.692244 4.561500 29 C 4.604702 5.108464 4.334719 5.070902 5.073387 30 C 3.969620 4.383398 3.832089 4.407718 4.699084 31 C 3.252616 3.079697 2.546509 3.136323 3.707380 32 H 3.122637 4.453426 5.122358 6.637933 7.568859 33 H 1.077234 2.823709 3.688738 4.701851 5.882320 34 H 4.694975 2.635959 1.919792 2.481299 3.016529 35 H 4.633322 2.751552 2.157085 1.089426 2.153222 36 H 7.950535 5.604227 5.829815 4.937175 5.681235 37 H 8.664314 6.450583 6.791613 6.296597 7.018323 38 H 10.276435 8.225879 8.519259 8.249031 8.818453 39 H 9.035646 7.161612 6.891685 7.034820 7.150916 40 H 7.154804 5.022865 4.582174 4.577802 4.738182 41 H 4.526355 3.902572 2.724268 3.775202 3.642602 42 H 5.429192 6.155703 5.414096 6.113795 6.028702 43 H 4.424972 5.040054 4.676154 5.097648 5.452235 44 H 2.644325 1.086105 2.184894 2.666920 4.136691 45 H 3.275120 1.087051 2.157224 2.846144 4.215107 46 H 6.175737 4.178811 2.774173 2.158572 1.088428 47 H 6.745897 4.686275 3.498595 2.162938 1.088283 48 H 5.806531 4.235999 2.806361 2.165582 1.088512 16 17 18 19 20 16 C 0.000000 17 C 2.424133 0.000000 18 C 2.222420 1.367188 0.000000 19 C 7.714711 6.594119 5.682365 0.000000 20 C 3.586162 2.529589 1.465834 4.216607 0.000000 21 C 4.710322 3.016789 2.495466 3.707888 1.398920 22 C 5.962023 4.392495 3.763141 2.446321 2.416931 23 C 6.304612 5.191752 4.255565 1.426806 2.789801 24 C 5.523456 4.933736 3.753009 2.445870 2.417487 25 C 4.143363 3.756485 2.478823 3.708214 1.398443 26 C 3.835715 6.196482 5.723198 10.259343 6.734921 27 C 4.825365 7.188434 6.528897 10.537633 7.362793 28 C 6.068622 8.466786 7.873191 11.880792 8.738804 29 C 6.522446 8.914374 8.507827 12.901682 9.518275 30 C 5.831394 8.141236 7.912101 12.683396 9.047927 31 C 4.503470 6.789633 6.562294 11.426615 7.715496 32 H 7.057576 8.507374 7.723817 10.080376 8.022136 33 H 5.478829 7.210232 7.026699 11.441131 8.015475 34 H 2.471002 4.217626 3.204344 7.089827 3.803526 35 H 2.117046 4.259095 4.325098 9.772498 5.689742 36 H 3.478941 1.076226 2.206630 6.591329 2.931313 37 H 4.817087 2.723799 2.719611 4.571211 2.155151 38 H 6.847337 5.051840 4.633717 2.667989 3.396377 39 H 6.161592 5.870227 4.619141 2.667488 3.397138 40 H 3.761877 4.025676 2.676700 4.579918 2.144604 41 H 4.843593 7.101288 6.266660 9.806706 6.920516 42 H 7.579205 9.973427 9.579544 13.924512 10.586678 43 H 6.478290 8.692607 8.604083 13.555436 9.810144 44 H 3.051916 4.680724 4.605153 9.534264 5.745779 45 H 2.634905 3.946265 3.458877 7.852828 4.314600 46 H 2.746509 4.778738 4.146411 8.487885 5.025415 47 H 2.698294 4.516926 4.398588 9.393164 5.568644 48 H 3.428133 5.709152 5.378161 10.162305 6.482414 21 22 23 24 25 21 C 0.000000 22 C 1.381287 0.000000 23 C 2.403994 1.398872 0.000000 24 C 2.784069 2.423153 1.397799 0.000000 25 C 2.410307 2.783659 2.403725 1.382308 0.000000 26 C 8.003952 9.044872 9.000306 7.897457 6.687912 27 C 8.696784 9.612134 9.371683 8.151665 7.059049 28 C 10.073766 10.993636 10.735333 9.496651 8.424479 29 C 10.810087 11.826329 11.696269 10.517940 9.369090 30 C 10.268199 11.377827 11.408513 10.329181 9.099187 31 C 8.911586 10.040526 10.126643 9.097339 7.839833 32 H 8.916860 9.480356 9.221233 8.356056 7.720373 33 H 8.962520 10.014455 10.216182 9.400145 8.275601 34 H 5.139841 6.020856 5.845556 4.716049 3.533242 35 H 6.794486 8.058011 8.376104 7.515902 6.144673 36 H 2.914155 4.235563 5.260503 5.279336 4.284705 37 H 1.080564 2.127191 3.379142 3.864478 3.393852 38 H 2.140083 1.080092 2.152795 3.401293 3.863730 39 H 3.864282 3.401495 2.151780 1.080223 2.141474 40 H 3.387353 3.863365 3.384021 2.136833 1.079743 41 H 8.278459 9.082493 8.709291 7.431820 6.435832 42 H 11.884871 12.892535 12.736743 11.538747 10.409258 43 H 10.978693 12.138196 12.253875 11.224906 9.965388 44 H 6.688900 7.861490 8.205895 7.462791 6.218763 45 H 5.286901 6.336565 6.566711 5.816217 4.655388 46 H 6.378681 7.356140 7.226778 6.071636 4.849054 47 H 6.765259 7.911571 8.055029 7.088511 5.784654 48 H 7.789587 8.879550 8.863479 7.746685 6.474821 26 27 28 29 30 26 C 0.000000 27 C 1.391256 0.000000 28 C 2.398478 1.382293 0.000000 29 C 2.818027 2.425530 1.382243 0.000000 30 C 2.438216 2.783608 2.376391 1.387894 0.000000 31 C 1.389906 2.372983 2.710447 2.385978 1.380577 32 H 5.151177 5.163167 5.745104 6.288032 6.272696 33 H 3.369386 4.282900 4.709053 4.418168 3.526185 34 H 3.181425 3.591530 4.973104 5.855335 5.615095 35 H 2.710833 3.936645 4.875141 4.950595 4.042340 36 H 7.241586 8.258387 9.530000 9.943214 9.122501 37 H 8.303104 9.133850 10.493068 11.114011 10.449200 38 H 10.019156 10.634091 12.016382 12.816266 12.318905 39 H 8.122501 8.194650 9.491336 10.606712 10.557860 40 H 5.872322 6.121758 7.468210 8.468392 8.295566 41 H 2.142409 1.078184 2.141175 3.396402 3.861685 42 H 3.897438 3.397023 2.141214 1.079640 2.158014 43 H 3.401316 3.862823 3.370658 2.158850 1.079780 44 H 2.900595 4.201738 5.179621 5.239137 4.263224 45 H 3.444181 4.437506 5.672544 6.126788 5.450922 46 H 3.356659 3.601313 4.704558 5.476344 5.320157 47 H 3.992847 4.601674 5.511367 5.904742 5.445034 48 H 2.660782 3.029723 3.783821 4.205459 3.944642 31 32 33 34 35 31 C 0.000000 32 H 5.727247 0.000000 33 H 2.902206 4.152605 0.000000 34 H 4.416052 5.381043 5.234596 0.000000 35 H 2.809002 7.007629 4.394522 3.489284 0.000000 36 H 7.774241 9.360746 8.055152 5.254520 5.200079 37 H 9.074348 9.342260 9.017442 5.678163 6.813482 38 H 10.967027 10.282550 10.807233 7.046129 8.927160 39 H 9.398590 8.384892 9.784943 4.984708 8.046490 40 H 7.093798 7.217956 7.765425 2.724978 5.595736 41 H 3.358454 5.094787 4.987858 3.155214 4.411064 42 H 3.376687 6.975609 5.192702 6.904800 5.947536 43 H 2.129660 6.947957 3.754529 6.532636 4.535386 44 H 2.970863 5.152367 2.548187 3.534916 2.451561 45 H 4.128760 4.675866 3.710118 2.395109 3.251950 46 H 4.352121 7.444483 6.376413 2.563445 3.053991 47 H 4.500907 8.583557 6.678477 3.843895 2.507008 48 H 3.197525 7.604448 5.751694 3.660600 2.477259 36 37 38 39 40 36 H 0.000000 37 H 2.280969 0.000000 38 H 4.690394 2.450920 0.000000 39 H 6.291764 4.944669 4.293066 0.000000 40 H 4.755854 4.285633 4.943448 2.466620 0.000000 41 H 8.175190 8.827258 10.128967 7.370796 5.445908 42 H 10.997607 12.192247 13.887250 11.588853 9.489071 43 H 9.621696 11.074753 13.045099 11.507270 9.207931 44 H 5.546445 6.682136 8.658249 8.011731 5.816574 45 H 4.847999 5.459900 7.176013 6.351117 4.319729 46 H 5.793130 6.817765 8.378240 6.294656 3.970372 47 H 5.415966 6.955703 8.839182 7.498759 5.123078 48 H 6.711304 8.078607 9.868777 8.000797 5.630504 41 42 43 44 45 41 H 0.000000 42 H 4.276840 0.000000 43 H 4.940991 2.516806 0.000000 44 H 4.664285 6.248575 4.713790 0.000000 45 H 4.486207 7.183977 6.116173 1.766337 0.000000 46 H 3.357656 6.426885 6.185484 4.656311 4.337729 47 H 4.707920 6.806852 6.073926 4.768190 4.907391 48 H 3.305326 5.093599 4.701730 4.427453 4.777960 46 47 48 46 H 0.000000 47 H 1.769594 0.000000 48 H 1.769416 1.766480 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386002 0.0704165 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.1790394047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.1392012762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.001708 -0.000169 0.002881 Rot= 1.000000 0.000080 -0.000134 -0.000051 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1272 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2730 372. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55987443 A.U. after 9 cycles NFock= 9 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 0.000013857 -0.000072425 -0.000137209 2 9 -0.000530593 -0.000060367 0.000074891 3 9 -0.000427663 0.000194529 0.000252468 4 8 -0.000548693 0.000066176 0.000212123 5 7 -0.000644699 -0.000850973 0.000220768 6 7 -0.000077781 0.000353736 -0.000300022 7 7 -0.000200411 -0.000579077 0.000296116 8 7 -0.000202416 -0.000133021 -0.000069550 9 7 -0.000409561 0.000144474 -0.000154644 10 6 0.000568656 0.000294305 -0.000084836 11 6 0.000083382 0.000442359 -0.000023744 12 6 0.000390261 0.000213264 -0.000044037 13 6 0.000363973 -0.000093011 0.000129214 14 6 0.000352767 0.000027475 0.000086307 15 6 -0.000068198 -0.000021201 0.000057246 16 6 -0.000110874 0.000115631 -0.000012550 17 6 0.000085991 0.000172556 0.000158020 18 6 0.000074503 -0.000120997 -0.000043415 19 6 0.000663878 -0.000218066 0.000171548 20 6 0.000071447 -0.000007436 0.000019465 21 6 0.000166221 -0.000151090 -0.000179203 22 6 -0.000018184 0.000070536 -0.000380591 23 6 -0.000086589 -0.000048648 0.000147559 24 6 -0.000321195 0.000122616 0.000144011 25 6 -0.000073273 0.000099001 0.000101251 26 6 0.000041529 0.000052987 -0.000185986 27 6 -0.000114175 -0.000145469 0.000060738 28 6 0.000385898 -0.000125165 -0.000388217 29 6 0.000064463 -0.000083709 0.000028919 30 6 -0.000000740 -0.000065418 0.000109822 31 6 0.000305862 0.000076568 -0.000211809 32 1 0.000045896 0.000018732 0.000014132 33 1 0.000052668 0.000009074 -0.000039228 34 1 0.000109246 0.000096274 -0.000145149 35 1 -0.000117763 0.000222652 -0.000131945 36 1 0.000012861 0.000040021 -0.000015105 37 1 -0.000059007 0.000017691 0.000018010 38 1 0.000087367 -0.000049027 0.000039246 39 1 0.000035534 -0.000022140 0.000070790 40 1 -0.000036210 0.000017607 -0.000026818 41 1 -0.000008935 0.000097293 0.000086220 42 1 0.000058328 -0.000020307 0.000021029 43 1 -0.000030044 0.000028269 0.000023478 44 1 -0.000021778 -0.000012601 -0.000118993 45 1 0.000023495 -0.000111587 0.000116350 46 1 0.000026409 0.000079932 -0.000006668 47 1 -0.000028964 -0.000075927 0.000014454 48 1 0.000053253 -0.000006097 0.000025543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850973 RMS 0.000205549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529273 RMS 0.000127036 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= -8.73D-05 DEPred=-8.75D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 6.38D-02 DXNew= 4.2426D-01 1.9137D-01 Trust test= 9.98D-01 RLast= 6.38D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00380 0.00537 0.00731 0.00795 Eigenvalues --- 0.01151 0.01220 0.01369 0.01545 0.01710 Eigenvalues --- 0.01738 0.01746 0.01844 0.01847 0.01901 Eigenvalues --- 0.02093 0.02124 0.02126 0.02185 0.02193 Eigenvalues --- 0.02226 0.02226 0.02228 0.02242 0.02256 Eigenvalues --- 0.02260 0.02262 0.02281 0.02292 0.02297 Eigenvalues --- 0.02301 0.02316 0.02317 0.02387 0.02482 Eigenvalues --- 0.02518 0.02573 0.02667 0.04327 0.04603 Eigenvalues --- 0.05047 0.05343 0.05426 0.05630 0.05686 Eigenvalues --- 0.05906 0.07064 0.07465 0.09604 0.12689 Eigenvalues --- 0.15599 0.15862 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16059 0.16461 Eigenvalues --- 0.17331 0.18908 0.20684 0.21987 0.22267 Eigenvalues --- 0.22396 0.22826 0.23401 0.23517 0.23622 Eigenvalues --- 0.23761 0.24391 0.24542 0.24879 0.24957 Eigenvalues --- 0.24995 0.24998 0.24999 0.25000 0.25102 Eigenvalues --- 0.26441 0.27796 0.29509 0.29628 0.30195 Eigenvalues --- 0.31081 0.33039 0.33628 0.34675 0.34961 Eigenvalues --- 0.34985 0.35044 0.35086 0.35352 0.35827 Eigenvalues --- 0.35950 0.35954 0.35994 0.36004 0.36039 Eigenvalues --- 0.36198 0.36219 0.36298 0.36465 0.36522 Eigenvalues --- 0.38408 0.39487 0.41253 0.42163 0.42925 Eigenvalues --- 0.43576 0.43844 0.44521 0.46071 0.46136 Eigenvalues --- 0.47191 0.47310 0.47480 0.47829 0.47937 Eigenvalues --- 0.48419 0.48860 0.48939 0.49870 0.52483 Eigenvalues --- 0.52867 0.53662 0.54508 0.56511 0.60206 Eigenvalues --- 0.64064 0.66066 1.28427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.12717987D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80043 0.31487 -0.14732 -0.15138 0.18340 Iteration 1 RMS(Cart)= 0.02209338 RMS(Int)= 0.00011409 Iteration 2 RMS(Cart)= 0.00019833 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27204 -0.00010 0.00025 -0.00105 -0.00080 3.27124 R2 3.23476 0.00015 0.00045 0.00033 0.00078 3.23553 R3 2.56115 0.00041 0.00055 0.00048 0.00103 2.56219 R4 2.54132 -0.00053 -0.00092 -0.00015 -0.00107 2.54025 R5 2.65671 -0.00043 -0.00084 -0.00012 -0.00096 2.65574 R6 1.83857 -0.00019 -0.00050 0.00003 -0.00047 1.83810 R7 2.54856 0.00023 -0.00057 0.00021 -0.00036 2.54819 R8 2.53621 0.00021 0.00095 -0.00001 0.00094 2.53715 R9 2.72729 -0.00036 -0.00099 -0.00022 -0.00121 2.72608 R10 2.49228 0.00008 -0.00012 0.00024 0.00013 2.49240 R11 2.56289 -0.00024 0.00002 -0.00064 -0.00062 2.56227 R12 2.49267 -0.00010 -0.00131 0.00018 -0.00113 2.49154 R13 2.45967 -0.00011 -0.00007 -0.00011 -0.00018 2.45949 R14 2.60094 -0.00011 -0.00002 -0.00044 -0.00046 2.60048 R15 2.19133 -0.00043 -0.00021 -0.00028 -0.00049 2.19083 R16 2.03603 0.00005 -0.00023 0.00008 -0.00015 2.03588 R17 2.03568 -0.00002 0.00007 -0.00006 0.00001 2.03568 R18 2.92549 -0.00014 0.00026 -0.00076 -0.00050 2.92498 R19 2.05244 0.00002 0.00031 0.00010 0.00041 2.05285 R20 2.05423 0.00015 -0.00002 0.00061 0.00059 2.05482 R21 2.94839 -0.00024 0.00129 -0.00323 -0.00194 2.94646 R22 2.86620 0.00008 -0.00064 0.00023 -0.00040 2.86580 R23 2.88969 -0.00003 0.00003 -0.00005 -0.00002 2.88967 R24 2.83422 -0.00012 0.00050 -0.00166 -0.00116 2.83306 R25 2.05872 0.00025 0.00024 0.00056 0.00080 2.05952 R26 2.05683 -0.00002 -0.00015 0.00006 -0.00009 2.05674 R27 2.05656 0.00007 0.00018 0.00025 0.00043 2.05699 R28 2.05699 -0.00002 -0.00001 -0.00018 -0.00019 2.05680 R29 2.58361 0.00004 -0.00014 0.00040 0.00026 2.58387 R30 2.03377 -0.00003 -0.00010 -0.00011 -0.00021 2.03357 R31 2.77002 0.00001 0.00017 0.00009 0.00026 2.77028 R32 2.69627 0.00021 0.00036 0.00057 0.00093 2.69720 R33 2.64358 -0.00019 -0.00034 -0.00043 -0.00077 2.64281 R34 2.64268 -0.00021 -0.00039 -0.00064 -0.00103 2.64165 R35 2.61025 -0.00003 0.00008 0.00011 0.00018 2.61044 R36 2.04197 0.00006 0.00015 0.00011 0.00026 2.04223 R37 2.64348 -0.00018 -0.00038 -0.00059 -0.00097 2.64251 R38 2.04108 0.00002 0.00002 0.00001 0.00003 2.04111 R39 2.64146 -0.00019 -0.00031 -0.00044 -0.00076 2.64070 R40 2.61218 0.00003 0.00014 0.00025 0.00038 2.61257 R41 2.04133 0.00001 -0.00001 -0.00005 -0.00007 2.04126 R42 2.04042 0.00002 0.00002 0.00005 0.00007 2.04049 R43 2.62909 -0.00012 -0.00027 -0.00032 -0.00059 2.62850 R44 2.62654 0.00011 -0.00018 0.00047 0.00028 2.62683 R45 2.61216 0.00004 0.00002 -0.00012 -0.00010 2.61205 R46 2.03747 -0.00004 0.00005 -0.00010 -0.00004 2.03743 R47 2.61206 -0.00013 0.00005 -0.00051 -0.00047 2.61160 R48 2.62274 0.00008 -0.00000 0.00031 0.00031 2.62305 R49 2.04022 -0.00002 -0.00003 -0.00011 -0.00013 2.04009 R50 2.60891 -0.00010 -0.00017 -0.00019 -0.00036 2.60855 R51 2.04049 0.00003 0.00004 0.00007 0.00012 2.04061 A1 1.56207 -0.00003 0.00013 -0.00066 -0.00053 1.56154 A2 1.85328 0.00011 0.00102 0.00075 0.00177 1.85506 A3 1.91670 -0.00037 0.00075 -0.00058 0.00017 1.91686 A4 2.12616 0.00023 -0.00112 0.00110 -0.00002 2.12614 A5 2.23756 0.00015 0.00038 -0.00049 -0.00010 2.23746 A6 1.78365 0.00042 -0.00182 0.00081 -0.00101 1.78264 A7 1.78410 0.00043 -0.00121 0.00075 -0.00046 1.78364 A8 1.95730 0.00014 0.00084 -0.00022 0.00062 1.95793 A9 2.01276 -0.00044 0.00203 -0.00087 0.00117 2.01392 A10 2.12070 0.00023 -0.00106 0.00040 -0.00066 2.12004 A11 2.14970 0.00021 -0.00098 0.00048 -0.00050 2.14920 A12 1.92754 -0.00004 0.00024 -0.00010 0.00014 1.92767 A13 2.13793 0.00006 0.00012 0.00087 0.00099 2.13892 A14 2.21762 -0.00003 -0.00036 -0.00074 -0.00110 2.21652 A15 1.97071 0.00014 0.00060 0.00101 0.00161 1.97232 A16 1.87893 -0.00002 -0.00014 -0.00049 -0.00063 1.87830 A17 1.88365 -0.00001 -0.00059 0.00067 0.00008 1.88373 A18 1.93490 -0.00005 -0.00070 0.00004 -0.00066 1.93424 A19 1.89599 -0.00012 0.00025 -0.00169 -0.00144 1.89455 A20 1.89788 0.00007 0.00060 0.00049 0.00109 1.89896 A21 1.91298 -0.00018 0.00129 -0.00231 -0.00103 1.91194 A22 1.92907 0.00008 0.00207 -0.00358 -0.00151 1.92756 A23 1.86635 0.00006 -0.00171 0.00236 0.00065 1.86700 A24 1.90097 -0.00001 0.00139 -0.00152 -0.00012 1.90085 A25 1.94036 0.00025 -0.00100 0.00336 0.00236 1.94272 A26 1.91418 -0.00020 -0.00206 0.00171 -0.00035 1.91383 A27 1.94251 0.00007 -0.00021 0.00041 0.00020 1.94271 A28 1.91769 -0.00004 0.00400 -0.00643 -0.00243 1.91526 A29 1.87920 -0.00007 -0.00188 0.00173 -0.00015 1.87905 A30 1.91622 -0.00008 -0.00018 -0.00128 -0.00147 1.91476 A31 1.91082 0.00004 -0.00072 0.00247 0.00176 1.91258 A32 1.89650 0.00008 -0.00108 0.00327 0.00219 1.89869 A33 1.91920 -0.00010 -0.00040 -0.00048 -0.00088 1.91832 A34 1.92539 0.00008 0.00074 0.00055 0.00128 1.92667 A35 1.92882 0.00000 -0.00037 0.00005 -0.00032 1.92851 A36 1.89846 0.00002 0.00021 -0.00020 0.00001 1.89847 A37 1.89788 -0.00000 -0.00042 -0.00034 -0.00076 1.89713 A38 1.89345 0.00001 0.00025 0.00041 0.00066 1.89410 A39 1.98604 -0.00001 -0.00063 0.00095 0.00033 1.98636 A40 2.14941 0.00028 -0.00111 0.00297 0.00187 2.15128 A41 2.14767 -0.00027 0.00167 -0.00385 -0.00217 2.14549 A42 1.92913 -0.00002 0.00009 0.00046 0.00056 1.92968 A43 2.10689 -0.00000 0.00034 -0.00077 -0.00043 2.10646 A44 2.24701 0.00002 -0.00046 0.00034 -0.00012 2.24689 A45 1.99017 -0.00009 -0.00044 -0.00052 -0.00096 1.98921 A46 2.08611 -0.00005 0.00027 -0.00027 -0.00000 2.08611 A47 2.20685 0.00014 0.00017 0.00080 0.00097 2.20783 A48 2.11454 0.00010 0.00022 0.00055 0.00077 2.11531 A49 2.09168 0.00002 0.00016 0.00006 0.00021 2.09190 A50 2.07697 -0.00011 -0.00038 -0.00061 -0.00099 2.07598 A51 2.10769 0.00005 0.00020 0.00033 0.00053 2.10821 A52 2.09763 -0.00003 -0.00038 -0.00010 -0.00049 2.09714 A53 2.07776 -0.00002 0.00017 -0.00022 -0.00004 2.07772 A54 2.08907 0.00014 0.00039 0.00051 0.00090 2.08997 A55 2.09962 0.00004 0.00042 0.00032 0.00075 2.10037 A56 2.09446 -0.00018 -0.00082 -0.00083 -0.00165 2.09281 A57 2.09322 0.00016 0.00027 0.00062 0.00088 2.09411 A58 2.09389 0.00009 0.00051 0.00039 0.00090 2.09480 A59 2.09606 -0.00025 -0.00078 -0.00101 -0.00179 2.09428 A60 2.08875 0.00016 0.00057 0.00069 0.00126 2.09001 A61 2.09420 -0.00016 -0.00077 -0.00081 -0.00157 2.09263 A62 2.10023 0.00000 0.00019 0.00012 0.00031 2.10054 A63 2.10781 0.00001 -0.00001 0.00010 0.00009 2.10790 A64 2.08215 -0.00005 -0.00041 -0.00029 -0.00070 2.08145 A65 2.09319 0.00004 0.00042 0.00020 0.00062 2.09381 A66 2.10446 -0.00024 -0.00044 -0.00103 -0.00147 2.10299 A67 2.13438 0.00017 -0.00001 0.00073 0.00072 2.13510 A68 2.04431 0.00007 0.00044 0.00030 0.00074 2.04505 A69 2.08937 0.00001 -0.00010 -0.00012 -0.00022 2.08915 A70 2.09124 -0.00009 -0.00034 -0.00015 -0.00048 2.09076 A71 2.10257 0.00008 0.00044 0.00027 0.00071 2.10327 A72 2.06776 0.00010 0.00034 0.00002 0.00035 2.06811 A73 2.07471 -0.00005 -0.00004 -0.00021 -0.00025 2.07446 A74 2.14072 -0.00005 -0.00030 0.00020 -0.00010 2.14062 A75 2.06218 0.00005 0.00028 -0.00009 0.00019 2.06237 A76 2.10069 -0.00008 -0.00055 0.00004 -0.00051 2.10018 A77 2.12030 0.00004 0.00027 0.00005 0.00032 2.12063 A78 2.07777 0.00003 -0.00006 0.00022 0.00016 2.07792 A79 2.12152 0.00002 0.00031 -0.00006 0.00025 2.12176 A80 2.08390 -0.00005 -0.00025 -0.00015 -0.00040 2.08350 A81 2.07327 0.00015 0.00023 0.00065 0.00088 2.07415 A82 2.05767 -0.00005 0.00004 -0.00005 -0.00002 2.05765 A83 2.15201 -0.00010 -0.00026 -0.00049 -0.00076 2.15125 A84 3.14551 -0.00034 -0.00228 -0.00968 -0.01196 3.13355 A85 3.13960 0.00013 0.00287 0.00049 0.00335 3.14296 D1 -0.00101 0.00009 0.00223 -0.00148 0.00075 -0.00026 D2 3.12809 0.00008 -0.00262 0.00533 0.00271 3.13080 D3 0.00748 -0.00009 -0.00165 0.00023 -0.00142 0.00606 D4 -3.11703 -0.00004 0.00003 -0.00126 -0.00124 -3.11827 D5 1.24346 -0.00013 -0.00886 0.00877 -0.00009 1.24336 D6 -0.85194 -0.00005 -0.01270 0.01437 0.00166 -0.85028 D7 -2.93460 0.00010 -0.01036 0.01290 0.00255 -2.93206 D8 0.00673 -0.00001 -0.00022 0.00050 0.00028 0.00701 D9 3.07445 0.00003 0.00007 0.00084 0.00091 3.07536 D10 -0.00852 0.00001 -0.00020 0.00006 -0.00013 -0.00866 D11 -3.13650 -0.00001 -0.00063 -0.00138 -0.00201 -3.13851 D12 -3.07023 -0.00003 -0.00043 -0.00039 -0.00082 -3.07105 D13 0.08498 -0.00004 -0.00086 -0.00183 -0.00269 0.08228 D14 -1.36270 0.00008 -0.00435 0.01206 0.00770 -1.35500 D15 2.77895 0.00007 -0.00376 0.01169 0.00794 2.78689 D16 0.73318 0.00001 -0.00408 0.01103 0.00695 0.74013 D17 1.69043 0.00010 -0.00401 0.01248 0.00847 1.69890 D18 -0.45111 0.00008 -0.00342 0.01212 0.00871 -0.44240 D19 -2.49688 0.00002 -0.00373 0.01145 0.00772 -2.48916 D20 -0.00301 0.00000 0.00056 -0.00092 -0.00036 -0.00337 D21 3.13067 -0.00001 0.00021 -0.00037 -0.00016 3.13051 D22 -0.00184 -0.00000 -0.00068 0.00096 0.00028 -0.00156 D23 -3.13538 0.00002 -0.00031 0.00040 0.00009 -3.13529 D24 0.00611 -0.00000 0.00049 -0.00057 -0.00008 0.00603 D25 3.13331 0.00001 0.00095 0.00097 0.00192 3.13523 D26 -0.00579 -0.00006 -0.00215 0.00229 0.00014 -0.00565 D27 -3.13490 -0.00005 0.00271 -0.00456 -0.00184 -3.13674 D28 0.01187 -0.00001 0.00084 -0.00213 -0.00129 0.01057 D29 -3.14066 0.00002 0.00067 -0.00036 0.00031 -3.14036 D30 1.24494 0.00001 -0.00341 -0.00176 -0.00517 1.23976 D31 -2.92578 -0.00001 0.00078 -0.00851 -0.00773 -2.93351 D32 -0.81465 -0.00010 -0.00150 -0.00526 -0.00676 -0.82141 D33 -2.92826 0.00005 -0.00369 -0.00166 -0.00534 -2.93360 D34 -0.81579 0.00003 0.00051 -0.00841 -0.00790 -0.82369 D35 1.29534 -0.00006 -0.00177 -0.00516 -0.00693 1.28841 D36 -0.84385 0.00002 -0.00321 -0.00209 -0.00531 -0.84915 D37 1.26862 0.00001 0.00098 -0.00885 -0.00787 1.26075 D38 -2.90344 -0.00009 -0.00130 -0.00559 -0.00689 -2.91033 D39 -0.98548 -0.00001 -0.00409 -0.00322 -0.00731 -0.99279 D40 1.14082 -0.00010 -0.00174 -0.00895 -0.01069 1.13013 D41 -3.07972 -0.00006 -0.00190 -0.00759 -0.00949 -3.08922 D42 -3.08806 0.00017 -0.00784 0.00281 -0.00503 -3.09309 D43 -0.96176 0.00008 -0.00548 -0.00292 -0.00841 -0.97017 D44 1.10088 0.00012 -0.00565 -0.00156 -0.00721 1.09367 D45 1.06803 -0.00001 -0.00620 -0.00143 -0.00764 1.06040 D46 -3.08886 -0.00010 -0.00385 -0.00717 -0.01101 -3.09987 D47 -1.02622 -0.00006 -0.00401 -0.00581 -0.00982 -1.03603 D48 0.09456 -0.00013 -0.00452 -0.01581 -0.02033 0.07423 D49 -3.05551 -0.00020 -0.00415 -0.01699 -0.02114 -3.07664 D50 2.18214 -0.00017 -0.00459 -0.01525 -0.01984 2.16231 D51 -0.96793 -0.00024 -0.00421 -0.01643 -0.02064 -0.98857 D52 -1.99769 -0.00016 -0.00485 -0.01385 -0.01871 -2.01639 D53 1.13543 -0.00022 -0.00447 -0.01503 -0.01951 1.11592 D54 1.02184 -0.00005 0.00190 -0.00675 -0.00485 1.01699 D55 3.11577 -0.00004 0.00237 -0.00695 -0.00458 3.11119 D56 -1.07356 0.00002 0.00291 -0.00606 -0.00314 -1.07670 D57 -1.10531 0.00001 -0.00289 0.00197 -0.00091 -1.10622 D58 0.98862 0.00002 -0.00242 0.00177 -0.00065 0.98798 D59 3.08248 0.00008 -0.00187 0.00267 0.00079 3.08328 D60 3.09727 -0.00006 -0.00101 -0.00276 -0.00378 3.09349 D61 -1.09199 -0.00006 -0.00055 -0.00297 -0.00351 -1.09550 D62 1.00187 0.00000 -0.00000 -0.00207 -0.00207 0.99980 D63 2.31696 -0.00006 -0.00494 -0.00198 -0.00692 2.31004 D64 -0.83827 -0.00007 -0.01025 0.00549 -0.00477 -0.84304 D65 -1.82433 -0.00005 -0.00268 -0.00655 -0.00924 -1.83356 D66 1.30362 -0.00006 -0.00799 0.00091 -0.00708 1.29654 D67 0.26505 -0.00000 -0.00432 -0.00232 -0.00664 0.25842 D68 -2.89018 -0.00001 -0.00963 0.00515 -0.00448 -2.89466 D69 -0.01241 0.00008 0.00085 0.00099 0.00183 -0.01058 D70 3.14101 0.00005 0.00103 -0.00092 0.00011 3.14112 D71 3.11035 0.00002 -0.00099 0.00262 0.00163 3.11198 D72 -0.01941 -0.00001 -0.00080 0.00071 -0.00010 -0.01950 D73 2.90482 0.00007 -0.00208 0.01091 0.00883 2.91366 D74 -0.23626 0.00008 -0.00231 0.01154 0.00922 -0.22704 D75 -0.24919 0.00011 -0.00227 0.01291 0.01064 -0.23855 D76 2.89291 0.00011 -0.00251 0.01354 0.01103 2.90394 D77 3.13453 0.00001 -0.00054 0.00145 0.00091 3.13544 D78 -0.02280 0.00001 -0.00107 0.00167 0.00059 -0.02221 D79 -0.00757 0.00001 -0.00031 0.00083 0.00053 -0.00704 D80 3.11829 0.00001 -0.00084 0.00104 0.00020 3.11849 D81 -3.13777 -0.00001 0.00061 -0.00131 -0.00070 -3.13847 D82 -0.00374 -0.00001 0.00045 -0.00074 -0.00029 -0.00403 D83 0.00432 -0.00001 0.00038 -0.00069 -0.00032 0.00401 D84 3.13835 -0.00000 0.00022 -0.00013 0.00010 3.13845 D85 0.00581 -0.00000 -0.00002 -0.00037 -0.00038 0.00543 D86 3.13897 -0.00001 -0.00016 -0.00032 -0.00048 3.13849 D87 -3.12023 0.00000 0.00052 -0.00058 -0.00006 -3.12029 D88 0.01293 -0.00000 0.00038 -0.00054 -0.00016 0.01277 D89 3.13780 -0.00000 0.00025 -0.00034 -0.00009 3.13771 D90 -0.00076 -0.00000 0.00028 -0.00024 0.00004 -0.00072 D91 0.00462 -0.00000 0.00038 -0.00039 -0.00001 0.00461 D92 -3.13394 -0.00000 0.00041 -0.00029 0.00012 -3.13382 D93 -3.14099 0.00001 -0.00018 0.00047 0.00029 -3.14070 D94 0.00398 -0.00000 -0.00031 0.00002 -0.00028 0.00369 D95 -0.00244 0.00000 -0.00021 0.00037 0.00016 -0.00227 D96 -3.14065 -0.00000 -0.00033 -0.00008 -0.00041 -3.14107 D97 0.00061 0.00000 -0.00012 0.00010 -0.00002 0.00059 D98 -3.13337 -0.00001 0.00004 -0.00047 -0.00043 -3.13380 D99 3.13882 0.00001 0.00000 0.00055 0.00055 3.13937 D100 0.00484 0.00000 0.00016 -0.00002 0.00014 0.00498 D101 3.13210 0.00001 0.00036 0.00026 0.00062 3.13272 D102 -0.00845 -0.00007 -0.00112 -0.00150 -0.00262 -0.01106 D103 -0.00144 0.00007 0.00001 0.00138 0.00138 -0.00006 D104 3.14120 -0.00001 -0.00147 -0.00038 -0.00186 3.13934 D105 0.03292 -0.00018 -0.00056 -0.00516 -0.00571 0.02721 D106 -3.13226 0.00001 -0.00017 0.00039 0.00023 -3.13203 D107 -3.11687 -0.00024 -0.00019 -0.00631 -0.00650 -3.12338 D108 0.00113 -0.00005 0.00020 -0.00076 -0.00056 0.00057 D109 3.14117 -0.00003 0.00016 -0.00052 -0.00036 3.14081 D110 -0.00158 -0.00003 -0.00022 -0.00087 -0.00109 -0.00267 D111 -0.00148 0.00005 0.00166 0.00125 0.00290 0.00142 D112 3.13896 0.00004 0.00128 0.00090 0.00217 3.14113 D113 -3.13788 -0.00003 -0.00015 -0.00069 -0.00084 -3.13873 D114 -0.00045 0.00000 -0.00059 -0.00016 -0.00075 -0.00120 D115 0.00487 -0.00003 0.00022 -0.00034 -0.00011 0.00475 D116 -3.14088 0.00001 -0.00021 0.00019 -0.00002 -3.14091 D117 -0.00504 0.00004 -0.00002 0.00097 0.00095 -0.00409 D118 3.13371 0.00007 -0.00026 0.00164 0.00138 3.13509 D119 3.14076 0.00001 0.00042 0.00044 0.00086 -3.14157 D120 -0.00368 0.00004 0.00019 0.00110 0.00129 -0.00238 D121 3.12038 0.00019 0.00020 0.00509 0.00528 3.12566 D122 0.00217 -0.00000 -0.00019 -0.00043 -0.00062 0.00155 D123 -0.01843 0.00016 0.00042 0.00443 0.00485 -0.01358 D124 -3.13664 -0.00003 0.00004 -0.00108 -0.00105 -3.13768 Item Value Threshold Converged? Maximum Force 0.000529 0.000002 NO RMS Force 0.000127 0.000001 NO Maximum Displacement 0.100780 0.000006 NO RMS Displacement 0.022097 0.000004 NO Predicted change in Energy=-3.038031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.911303 8.089474 6.707589 2 9 0 -1.722959 11.006986 3.003287 3 9 0 2.351327 9.168275 -0.045412 4 8 0 1.166094 8.329721 4.510498 5 7 0 1.072124 11.295884 4.993014 6 7 0 2.349276 11.075463 5.365311 7 7 0 2.174188 13.021490 4.227831 8 7 0 -0.481807 7.335923 6.509251 9 7 0 3.587367 4.011496 12.012661 10 6 0 2.965490 12.138060 4.884975 11 6 0 0.988566 12.451227 4.314205 12 6 0 0.029911 10.329953 5.241621 13 6 0 0.052804 9.145446 4.245522 14 6 0 -1.267863 8.330886 4.398578 15 6 0 -1.273368 7.104509 3.485202 16 6 0 -1.434401 7.899809 5.824765 17 6 0 -2.172790 7.359328 8.068843 18 6 0 -0.876123 7.026288 7.790787 19 6 0 2.834844 4.522144 11.293622 20 6 0 0.074619 6.385342 8.704213 21 6 0 -0.184390 6.298920 10.075815 22 6 0 0.714092 5.686681 10.927937 23 6 0 1.900732 5.151624 10.417055 24 6 0 2.173384 5.236740 9.049158 25 6 0 1.265092 5.848621 8.205391 26 6 0 0.189964 9.630683 2.815292 27 6 0 1.231495 9.176846 2.012818 28 6 0 1.334817 9.621811 0.708244 29 6 0 0.435303 10.510197 0.150068 30 6 0 -0.606797 10.971973 0.942219 31 6 0 -0.707080 10.526304 2.244826 32 1 0 4.024380 12.283272 5.020349 33 1 0 0.058205 12.827406 3.922596 34 1 0 0.976149 7.872488 5.347738 35 1 0 -2.094870 8.988691 4.131884 36 1 0 -2.728090 7.203423 8.977338 37 1 0 -1.088548 6.726140 10.485568 38 1 0 0.508048 5.626527 11.986502 39 1 0 3.090271 4.822473 8.656081 40 1 0 1.468865 5.909944 7.146789 41 1 0 1.952877 8.482741 2.413140 42 1 0 0.551395 10.832640 -0.873663 43 1 0 -1.337248 11.671596 0.564025 44 1 0 -0.920932 10.853430 5.197354 45 1 0 0.168438 9.939290 6.246885 46 1 0 -0.421077 6.467670 3.714570 47 1 0 -2.187500 6.530650 3.626295 48 1 0 -1.212329 7.406527 2.441317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862704 0.000000 3 F 8.629142 5.410659 0.000000 4 O 4.637897 4.217352 4.781659 0.000000 5 N 5.393378 3.443104 5.616832 3.006622 0.000000 6 N 6.196090 4.708179 5.737011 3.109618 1.348447 7 N 7.505745 4.554722 5.756670 4.807167 2.185810 8 N 2.551397 5.225796 7.372094 2.774568 4.516079 9 N 9.327722 12.581941 13.172595 8.988441 10.424212 10 C 7.365437 5.177029 5.788396 4.228653 2.075034 11 C 6.321563 3.340166 5.625046 4.129995 1.342602 12 C 3.977379 2.922510 5.889922 2.413789 1.442580 13 C 3.995345 2.856889 4.867837 1.405359 2.494422 14 C 2.844417 3.052123 5.792132 2.436529 3.823625 15 C 3.746566 3.957739 5.464685 2.916051 5.034129 16 C 1.731065 4.206964 7.099276 2.945284 4.302070 17 C 1.712171 6.258404 9.464727 4.975101 5.957069 18 C 2.538826 6.283569 8.741313 4.077975 5.463758 19 C 8.171643 11.469804 12.263524 7.955699 9.417452 20 C 3.975714 7.555887 9.459601 4.749650 6.235498 21 C 4.689038 8.634450 10.821381 6.076241 7.237634 22 C 6.060382 9.851138 11.628259 6.955105 8.174023 23 C 6.748835 10.118317 11.216048 6.747400 8.237642 24 C 6.282919 9.221159 9.909582 5.583958 7.374165 25 C 4.970624 7.911956 8.959673 4.451728 6.326869 26 C 5.209909 2.364070 3.615098 2.349267 2.879856 27 C 6.355000 3.613757 2.343162 2.638239 3.660230 28 C 7.507978 4.066439 1.344241 4.019341 4.607687 29 C 7.749887 3.611890 2.347364 4.929694 4.947420 30 C 6.845367 2.344152 3.602670 4.780926 4.396889 31 C 5.541930 1.355850 4.055031 3.669745 3.363087 32 H 8.278794 6.223291 6.177721 4.905131 3.113117 33 H 6.246772 2.707694 5.864532 4.669285 2.125885 34 H 4.124143 4.754651 5.714564 0.972683 3.443063 35 H 2.847703 2.342128 6.103336 3.348355 4.011800 36 H 2.443443 7.153087 10.539029 6.032070 6.860372 37 H 4.410696 8.643647 11.344527 6.584553 7.464531 38 H 6.754627 10.706301 12.677090 7.976899 9.020459 39 H 7.105547 9.662787 9.754384 5.760998 7.706882 40 H 4.912140 7.303163 7.945012 3.591242 5.814164 41 H 6.500554 4.497984 2.583253 2.245296 3.917301 42 H 8.774429 4.498202 2.587637 5.969225 5.907931 43 H 7.283723 2.557436 4.499290 5.745390 5.055905 44 H 3.725834 2.341102 6.405780 3.346126 2.051778 45 H 3.621999 3.903625 6.704660 2.569255 2.056499 46 H 4.217776 4.775584 5.396013 2.572907 5.213034 47 H 3.528200 4.543293 6.406203 3.907054 5.933003 48 H 4.642629 3.679654 4.689053 3.284920 5.182372 6 7 8 9 10 6 N 0.000000 7 N 2.260871 0.000000 8 N 4.827814 6.677190 0.000000 9 N 9.778535 11.990856 7.609041 0.000000 10 C 1.318922 1.355893 6.130469 10.827357 0.000000 11 C 2.202063 1.318469 5.757306 11.715334 2.081365 12 C 2.439373 3.587488 3.291346 9.920956 3.466133 13 C 3.201980 4.418631 2.946973 9.958866 4.224734 14 C 4.642302 5.820536 2.462271 10.010227 5.714231 15 C 5.694456 6.888237 3.134484 10.291308 6.727846 16 C 4.961058 6.465581 1.301509 8.867197 6.181021 17 C 6.447311 8.106151 2.300499 7.742162 7.705532 18 C 5.716813 7.611931 1.376115 6.843678 7.023670 19 C 8.850234 11.072523 6.465890 1.159339 9.954396 20 C 6.190280 8.275545 2.455824 5.377766 7.485818 21 C 7.171030 9.217091 3.726152 4.817658 8.423902 22 C 7.915529 10.041052 4.865692 3.498368 9.121758 23 C 7.798280 10.015791 5.071349 2.586617 8.974849 24 C 6.905965 9.156830 4.231753 3.504700 8.099140 25 C 6.046601 8.252120 2.853176 4.823203 7.312561 26 C 3.640414 4.174924 4.400288 11.300849 4.274818 27 C 4.011657 4.536104 5.151923 11.499035 4.474909 28 C 4.983022 4.964862 6.494389 12.819495 5.141564 29 C 5.584047 5.094945 7.166332 13.888475 5.609914 30 C 5.320980 4.767562 6.650439 13.732950 5.446680 31 C 4.402308 4.296507 5.330535 12.501823 4.801657 32 H 2.093747 2.143889 6.855569 10.840004 1.077340 33 H 3.224863 2.146677 6.094160 12.474951 3.139057 34 H 3.484944 5.403861 1.939755 8.133075 4.729348 35 H 5.062253 5.873461 3.314437 10.916361 6.007738 36 H 7.336148 8.968838 3.339879 7.699777 8.574084 37 H 7.546673 9.457069 4.068300 5.618317 8.780133 38 H 8.770473 10.847049 5.822553 3.477243 9.943378 39 H 7.104796 9.363359 4.866832 3.488755 8.231319 40 H 5.534562 7.719579 2.498999 5.636387 6.793020 41 H 3.949007 4.893090 4.901123 10.715147 4.527329 42 H 6.497395 5.783577 8.234194 14.893033 6.379176 43 H 6.082613 5.251274 7.407804 14.628746 6.115697 44 H 3.282038 3.901312 3.779784 10.657637 4.105135 45 H 2.612300 4.195184 2.696141 8.948295 3.809578 46 H 5.624194 7.067631 2.927080 9.537229 6.707608 47 H 6.652957 7.843289 3.445184 10.489345 7.718849 48 H 5.890320 6.796171 4.133610 11.232717 6.768533 11 12 13 14 15 11 C 0.000000 12 C 2.505779 0.000000 13 C 3.436358 1.547835 0.000000 14 C 4.698489 2.528083 1.559197 0.000000 15 C 5.864383 3.897054 2.549950 1.529146 0.000000 16 C 5.372892 2.896526 2.501480 1.499191 2.476285 17 C 7.072406 4.655071 4.770877 3.903033 4.677997 18 C 6.707731 4.270052 4.233513 3.655478 4.324578 19 C 10.723403 8.844491 8.876395 8.881462 9.193337 20 C 7.543370 5.248952 5.243908 4.911812 5.438046 21 C 8.510162 6.297982 6.492402 6.126485 6.728374 22 C 9.464453 7.373077 7.553477 7.317957 7.832913 23 C 9.558296 7.556466 7.579793 7.507980 7.870149 24 C 8.710476 6.710636 6.545972 6.560778 6.806340 25 C 7.668911 5.512888 5.293322 5.202819 5.504654 26 C 3.292412 2.530151 1.516517 2.514264 2.995275 27 C 4.009609 3.632991 2.524929 3.557287 3.568870 28 C 4.596568 4.770299 3.792468 4.696700 4.566283 29 C 4.627498 5.110845 4.333774 5.069517 5.063733 30 C 4.012938 4.393455 3.831852 4.399860 4.676362 31 C 3.295888 3.092327 2.546954 3.126177 3.683462 32 H 3.121380 4.451989 5.120520 6.634440 7.565870 33 H 1.077237 2.824518 3.696098 4.712081 5.892024 34 H 4.693954 2.635481 1.920382 2.479238 3.019794 35 H 4.640041 2.746852 2.156384 1.089850 2.154809 36 H 7.943412 5.597976 5.821933 4.936444 5.682390 37 H 8.670453 6.460449 6.789249 6.297524 7.013019 38 H 10.279668 8.236762 8.515445 8.248879 8.810787 39 H 9.025904 7.166357 6.882393 7.030550 7.140520 40 H 7.144411 5.023618 4.570673 4.572014 4.728007 41 H 4.504756 3.887197 2.721595 3.786581 3.668447 42 H 5.452056 6.158030 5.413064 6.112691 6.019005 43 H 4.481193 5.054605 4.676227 5.086153 5.421774 44 H 2.641797 1.086320 2.184344 2.668639 4.136434 45 H 3.273788 1.087366 2.156157 2.840099 4.212088 46 H 6.176537 4.177619 2.770732 2.157890 1.088381 47 H 6.753803 4.686244 3.498509 2.164025 1.088512 48 H 5.813832 4.234534 2.807055 2.165270 1.088410 16 17 18 19 20 16 C 0.000000 17 C 2.423473 0.000000 18 C 2.222601 1.367324 0.000000 19 C 7.716442 6.597364 5.684353 0.000000 20 C 3.586359 2.530452 1.465971 4.218458 0.000000 21 C 4.711348 3.017637 2.495779 3.708876 1.398515 22 C 5.962912 4.393887 3.763647 2.446929 2.417023 23 C 6.305930 5.194384 4.257062 1.427299 2.791160 24 C 5.523111 4.935141 3.753062 2.446589 2.417248 25 C 4.142706 3.757647 2.478629 3.709560 1.397899 26 C 3.832938 6.192048 5.716201 10.245713 6.724948 27 C 4.823771 7.181084 6.515510 10.505727 7.342045 28 C 6.067343 8.461711 7.860497 11.845122 8.717704 29 C 6.520131 8.912751 8.499297 12.876078 9.503574 30 C 5.827725 8.142009 7.908467 12.672677 9.041574 31 C 4.499271 6.789493 6.560211 11.422604 7.712477 32 H 7.046995 8.481949 7.702346 10.050078 7.997315 33 H 5.488837 7.215857 7.034830 11.446359 8.022738 34 H 2.457449 4.193276 3.180480 7.073407 3.780249 35 H 2.118426 4.261519 4.327117 9.774591 5.691248 36 H 3.478117 1.076117 2.206595 6.595503 2.932410 37 H 4.818733 2.723428 2.719753 4.572041 2.154605 38 H 6.848936 5.053468 4.634575 2.667157 3.396628 39 H 6.161088 5.871991 4.619287 2.666845 3.396915 40 H 3.759823 4.026481 2.675805 4.581278 2.143711 41 H 4.842794 7.090146 6.248487 9.763563 6.892354 42 H 7.577191 9.972637 9.570726 13.895298 10.570784 43 H 6.473886 8.695751 8.603348 13.551578 9.808186 44 H 3.062870 4.692691 4.623301 9.558009 5.766541 45 H 2.628072 3.931550 3.458370 7.869228 4.321783 46 H 2.744226 4.777368 4.139404 8.475148 5.014882 47 H 2.697226 4.519199 4.394128 9.383280 5.560895 48 H 3.426422 5.709095 5.373494 10.151975 6.474792 21 22 23 24 25 21 C 0.000000 22 C 1.381383 0.000000 23 C 2.404260 1.398357 0.000000 24 C 2.782328 2.421114 1.397400 0.000000 25 C 2.408787 2.782460 2.404434 1.382510 0.000000 26 C 7.997248 9.035754 8.987518 7.880467 6.671810 27 C 8.677506 9.587924 9.342456 8.119215 7.030374 28 C 10.054898 10.968713 10.703450 9.460597 8.393392 29 C 10.799969 11.811286 11.673594 10.489236 9.343825 30 C 10.268322 11.375132 11.398977 10.312360 9.083302 31 C 8.914503 10.041817 10.122904 9.087105 7.829336 32 H 8.892916 9.453709 9.192102 8.325329 7.691742 33 H 8.974524 10.024716 10.222061 9.400736 8.276614 34 H 5.116413 5.998754 5.827171 4.699047 3.513645 35 H 6.798170 8.061009 8.378024 7.514966 6.143521 36 H 2.914650 4.237211 5.263901 5.281803 4.286828 37 H 1.080702 2.127364 3.379289 3.862873 3.392473 38 H 2.140633 1.080108 2.151341 3.399011 3.862544 39 H 3.862505 3.399178 2.150435 1.080189 2.141817 40 H 3.385816 3.862202 3.384700 2.137418 1.079778 41 H 8.249459 9.047337 8.669586 7.390662 6.400141 42 H 11.873797 12.875756 12.711213 11.506837 10.381667 43 H 10.984939 12.142400 12.250581 11.212911 9.953375 44 H 6.714569 7.887216 8.229074 7.480534 6.234990 45 H 5.295044 6.347808 6.581254 5.829796 4.666044 46 H 6.367883 7.343788 7.214297 6.058403 4.836720 47 H 6.757400 7.902247 8.045482 7.078062 5.775264 48 H 7.782609 8.870833 8.853707 7.735282 6.464459 26 27 28 29 30 26 C 0.000000 27 C 1.390942 0.000000 28 C 2.398003 1.382239 0.000000 29 C 2.817296 2.425198 1.381997 0.000000 30 C 2.437682 2.783520 2.376456 1.388060 0.000000 31 C 1.390056 2.373381 2.710818 2.386065 1.380385 32 H 5.157640 5.147361 5.736843 6.304356 6.308601 33 H 3.385635 4.283743 4.715680 4.443380 3.573165 34 H 3.181606 3.590020 4.971286 5.853700 5.614368 35 H 2.714044 3.948487 4.887219 4.956976 4.040017 36 H 7.237225 8.250894 9.525425 9.942962 9.124965 37 H 8.300848 9.120090 10.481110 11.111425 10.456323 38 H 10.012269 10.611433 11.993538 12.804558 12.320425 39 H 8.102189 8.157729 9.448989 10.571250 10.535100 40 H 5.851611 6.089881 7.433088 8.437102 8.272195 41 H 2.141812 1.078161 2.141530 3.396337 3.861582 42 H 3.896629 3.396463 2.140627 1.079570 2.158297 43 H 3.400869 3.862800 3.370808 2.159199 1.079843 44 H 2.898866 4.193465 5.172756 5.237584 4.268362 45 H 3.445509 4.431561 5.669019 6.129301 5.459571 46 H 3.344655 3.600915 4.697847 5.457205 5.292368 47 H 3.990020 4.614671 5.520599 5.899156 5.424779 48 H 2.655777 3.047937 3.794599 4.194911 3.914890 31 32 33 34 35 31 C 0.000000 32 H 5.759963 0.000000 33 H 2.948838 4.151107 0.000000 34 H 4.416340 5.371584 5.236876 0.000000 35 H 2.802000 7.006345 4.406277 3.486455 0.000000 36 H 7.775136 9.330513 8.058724 5.229056 5.202555 37 H 9.082763 9.321608 9.033996 5.654590 6.819173 38 H 10.971992 10.256907 10.820425 7.024005 8.931649 39 H 9.383909 8.351924 9.781526 4.971643 8.044341 40 H 7.076352 7.188305 7.761229 2.707570 5.591829 41 H 3.358549 5.052989 4.974370 3.152503 4.426548 42 H 3.376769 6.993234 5.217895 6.902807 5.954692 43 H 2.129295 6.998573 3.816175 6.532146 4.527868 44 H 2.978283 5.150912 2.545643 3.536602 2.447573 45 H 4.138550 4.676209 3.708866 2.394271 3.240284 46 H 4.326020 7.435616 6.381162 2.567682 3.054714 47 H 4.479436 8.580414 6.691795 3.843510 2.511207 48 H 3.166527 7.606390 5.761456 3.667947 2.477929 36 37 38 39 40 36 H 0.000000 37 H 2.278300 0.000000 38 H 4.691935 2.451749 0.000000 39 H 6.294875 4.943025 4.290231 0.000000 40 H 4.757986 4.284155 4.942299 2.467693 0.000000 41 H 8.163137 8.803409 10.094293 7.325677 5.409343 42 H 10.998565 12.189539 13.874052 11.549199 9.455281 43 H 9.627193 11.088571 13.054538 11.488898 9.187148 44 H 5.556676 6.710277 8.686485 8.026518 5.826619 45 H 4.830136 5.465417 7.187382 6.365779 4.328576 46 H 5.793131 6.808725 8.366341 6.281304 3.957660 47 H 5.420196 6.949499 8.830430 7.488090 5.113528 48 H 6.712552 8.073922 9.860966 7.988304 5.618722 41 42 43 44 45 41 H 0.000000 42 H 4.276593 0.000000 43 H 4.940946 2.517492 0.000000 44 H 4.650893 6.247033 4.723394 0.000000 45 H 4.472512 7.186580 6.128856 1.767455 0.000000 46 H 3.374891 6.407069 6.151922 4.656544 4.337315 47 H 4.735518 6.801343 6.043984 4.770623 4.902731 48 H 3.343286 5.083115 4.661613 4.422872 4.775328 46 47 48 46 H 0.000000 47 H 1.769748 0.000000 48 H 1.768815 1.767000 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2375847 0.0706217 0.0658708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5339657117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4941334230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-37447.chk" B after Tr= 0.005092 0.001408 -0.002789 Rot= 1.000000 -0.000109 0.000107 -0.000068 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1369 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3260 2957. Error on total polarization charges = 0.01055 SCF Done: E(RPW6B95D3) = -1797.55984326 A.U. after 10 cycles NFock= 10 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 0.000188542 -0.000157246 0.000119133 2 9 0.000614864 0.000399255 0.000208343 3 9 -0.000028226 0.000023324 0.000010850 4 8 0.000249270 0.000425964 -0.000695118 5 7 -0.000763295 -0.000598500 -0.000266457 6 7 -0.000138529 0.000869519 -0.000401683 7 7 0.000058775 -0.000485082 0.000275982 8 7 -0.000211595 -0.000344777 0.000345650 9 7 0.000312787 -0.000088156 -0.000147645 10 6 0.001348297 0.000155375 0.000131661 11 6 -0.000414896 -0.000174133 -0.000007781 12 6 -0.000092104 0.000153635 -0.000152497 13 6 0.000578682 -0.000397859 0.000137717 14 6 -0.000316311 0.000014710 0.000092292 15 6 -0.000064983 -0.000030816 -0.000069626 16 6 -0.000261046 0.000189674 -0.000040697 17 6 0.000064555 0.000024223 0.000168250 18 6 -0.000222181 0.000107298 0.000135229 19 6 -0.000690907 0.000185752 0.000302012 20 6 -0.000117692 0.000096256 -0.000062529 21 6 -0.000065448 -0.000048778 0.000270702 22 6 -0.000292115 0.000140879 0.000185776 23 6 0.000425934 -0.000122960 -0.000324930 24 6 -0.000002945 0.000055537 -0.000250256 25 6 0.000313444 -0.000094830 -0.000080880 26 6 -0.000012773 0.000297919 0.000081559 27 6 0.000177732 0.000137377 0.000050713 28 6 0.000140568 -0.000117477 -0.000220846 29 6 -0.000112125 0.000131290 0.000080760 30 6 0.000017245 0.000030059 -0.000063934 31 6 -0.000177895 0.000003241 0.000121084 32 1 0.000127859 0.000032768 0.000020016 33 1 -0.000253475 -0.000170273 -0.000078873 34 1 -0.000102067 -0.000201248 0.000200726 35 1 0.000041877 -0.000420354 0.000108538 36 1 -0.000057776 0.000017193 0.000030465 37 1 0.000038589 -0.000088484 0.000072631 38 1 -0.000089980 0.000034847 0.000019205 39 1 0.000033878 -0.000006990 -0.000102929 40 1 0.000068796 -0.000069937 0.000009772 41 1 -0.000079290 0.000018929 -0.000011245 42 1 0.000006649 0.000005308 -0.000034925 43 1 0.000008293 -0.000007715 -0.000003895 44 1 -0.000190036 -0.000085920 -0.000168882 45 1 -0.000139962 0.000069468 0.000027370 46 1 0.000048833 0.000034081 0.000037265 47 1 0.000075452 0.000089279 0.000008448 48 1 -0.000043269 -0.000031627 -0.000066523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348297 RMS 0.000253507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029153 RMS 0.000275905 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= 3.12D-05 DEPred=-3.04D-05 R=-1.03D+00 Trust test=-1.03D+00 RLast= 7.14D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00368 0.00421 0.00785 0.00956 Eigenvalues --- 0.01144 0.01240 0.01385 0.01552 0.01722 Eigenvalues --- 0.01739 0.01761 0.01846 0.01880 0.02015 Eigenvalues --- 0.02112 0.02124 0.02137 0.02185 0.02193 Eigenvalues --- 0.02226 0.02227 0.02228 0.02238 0.02256 Eigenvalues --- 0.02262 0.02265 0.02281 0.02296 0.02298 Eigenvalues --- 0.02301 0.02316 0.02318 0.02397 0.02488 Eigenvalues --- 0.02542 0.02580 0.03453 0.04478 0.04943 Eigenvalues --- 0.05067 0.05424 0.05508 0.05633 0.05688 Eigenvalues --- 0.05948 0.07080 0.08124 0.09631 0.12783 Eigenvalues --- 0.15626 0.15801 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16037 0.16068 0.17117 Eigenvalues --- 0.18894 0.19198 0.21189 0.21968 0.22300 Eigenvalues --- 0.22407 0.22795 0.23060 0.23505 0.23536 Eigenvalues --- 0.23757 0.24180 0.24573 0.24944 0.24972 Eigenvalues --- 0.24997 0.24999 0.25000 0.25110 0.25884 Eigenvalues --- 0.26454 0.27830 0.29512 0.30027 0.30763 Eigenvalues --- 0.31042 0.33418 0.33924 0.34828 0.34942 Eigenvalues --- 0.34990 0.35054 0.35141 0.35280 0.35828 Eigenvalues --- 0.35949 0.35967 0.35994 0.36004 0.36038 Eigenvalues --- 0.36210 0.36241 0.36352 0.36473 0.36690 Eigenvalues --- 0.38871 0.39884 0.41202 0.42173 0.42914 Eigenvalues --- 0.43518 0.43981 0.44819 0.45944 0.46082 Eigenvalues --- 0.47249 0.47305 0.47458 0.47831 0.47931 Eigenvalues --- 0.48385 0.48872 0.48947 0.50005 0.52788 Eigenvalues --- 0.52857 0.53675 0.54519 0.56588 0.59724 Eigenvalues --- 0.63753 0.64782 1.28373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.07350283D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39028 0.00685 0.33603 0.00000 0.26684 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02628916 RMS(Int)= 0.00017142 Iteration 2 RMS(Cart)= 0.00029534 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27124 0.00009 0.00156 -0.00312 -0.00156 3.26968 R2 3.23553 -0.00009 -0.00065 0.00080 0.00016 3.23569 R3 2.56219 -0.00020 -0.00067 0.00072 0.00005 2.56224 R4 2.54025 -0.00003 0.00021 0.00021 0.00042 2.54067 R5 2.65574 -0.00011 0.00003 0.00043 0.00046 2.65621 R6 1.83810 0.00029 -0.00031 0.00116 0.00085 1.83895 R7 2.54819 0.00050 0.00102 -0.00114 -0.00012 2.54807 R8 2.53715 -0.00038 -0.00073 0.00040 -0.00033 2.53682 R9 2.72608 -0.00023 0.00047 -0.00045 0.00001 2.72610 R10 2.49240 0.00010 -0.00016 0.00049 0.00033 2.49273 R11 2.56227 0.00004 0.00063 -0.00120 -0.00056 2.56170 R12 2.49154 0.00059 0.00116 -0.00086 0.00030 2.49185 R13 2.45949 0.00021 -0.00022 0.00068 0.00045 2.45995 R14 2.60048 0.00018 0.00043 -0.00057 -0.00014 2.60034 R15 2.19083 0.00015 0.00040 -0.00056 -0.00017 2.19067 R16 2.03588 0.00013 0.00034 -0.00032 0.00002 2.03590 R17 2.03568 0.00019 0.00003 0.00011 0.00013 2.03582 R18 2.92498 -0.00057 -0.00012 -0.00061 -0.00073 2.92426 R19 2.05285 0.00013 -0.00041 0.00067 0.00026 2.05311 R20 2.05482 -0.00002 -0.00048 0.00071 0.00023 2.05505 R21 2.94646 0.00100 0.00185 -0.00198 -0.00013 2.94632 R22 2.86580 0.00014 0.00124 -0.00191 -0.00067 2.86513 R23 2.88967 0.00001 -0.00011 0.00019 0.00008 2.88975 R24 2.83306 0.00073 0.00078 -0.00042 0.00036 2.83342 R25 2.05952 -0.00031 -0.00063 0.00073 0.00010 2.05962 R26 2.05674 0.00003 0.00002 0.00002 0.00004 2.05678 R27 2.05699 -0.00011 -0.00051 0.00070 0.00019 2.05718 R28 2.05680 0.00005 0.00029 -0.00042 -0.00013 2.05667 R29 2.58387 -0.00018 -0.00023 0.00032 0.00009 2.58396 R30 2.03357 0.00005 0.00027 -0.00038 -0.00011 2.03346 R31 2.77028 -0.00009 -0.00040 0.00057 0.00017 2.77045 R32 2.69720 -0.00019 -0.00093 0.00131 0.00039 2.69759 R33 2.64281 0.00024 0.00074 -0.00095 -0.00022 2.64259 R34 2.64165 0.00033 0.00113 -0.00154 -0.00041 2.64124 R35 2.61044 -0.00024 -0.00039 0.00046 0.00007 2.61051 R36 2.04223 -0.00004 -0.00017 0.00018 0.00001 2.04224 R37 2.64251 0.00033 0.00115 -0.00162 -0.00047 2.64204 R38 2.04111 0.00003 0.00005 -0.00008 -0.00002 2.04109 R39 2.64070 0.00020 0.00078 -0.00109 -0.00032 2.64039 R40 2.61257 -0.00023 -0.00059 0.00081 0.00022 2.61279 R41 2.04126 0.00007 0.00018 -0.00024 -0.00006 2.04120 R42 2.04049 -0.00000 -0.00004 0.00004 0.00000 2.04049 R43 2.62850 0.00012 0.00076 -0.00115 -0.00038 2.62811 R44 2.62683 -0.00014 -0.00023 0.00041 0.00018 2.62701 R45 2.61205 0.00020 0.00031 -0.00041 -0.00009 2.61196 R46 2.03743 -0.00007 -0.00006 -0.00000 -0.00006 2.03737 R47 2.61160 0.00014 0.00057 -0.00097 -0.00040 2.61119 R48 2.62305 -0.00004 -0.00045 0.00084 0.00038 2.62344 R49 2.04009 0.00004 0.00017 -0.00027 -0.00010 2.03999 R50 2.60855 0.00004 0.00034 -0.00052 -0.00018 2.60837 R51 2.04061 -0.00001 -0.00010 0.00014 0.00005 2.04065 A1 1.56154 0.00038 0.00038 0.00001 0.00039 1.56193 A2 1.85506 -0.00001 -0.00170 0.00172 0.00001 1.85507 A3 1.91686 -0.00036 -0.00172 0.00200 0.00027 1.91714 A4 2.12614 0.00090 0.00059 0.00127 0.00186 2.12800 A5 2.23746 -0.00054 0.00112 -0.00327 -0.00215 2.23531 A6 1.78264 0.00080 0.00359 -0.00401 -0.00042 1.78222 A7 1.78364 0.00061 0.00248 -0.00267 -0.00019 1.78345 A8 1.95793 0.00018 -0.00100 0.00191 0.00091 1.95883 A9 2.01392 -0.00093 -0.00397 0.00434 0.00037 2.01429 A10 2.12004 0.00048 0.00223 -0.00256 -0.00033 2.11970 A11 2.14920 0.00045 0.00174 -0.00178 -0.00004 2.14916 A12 1.92767 -0.00011 -0.00037 0.00033 -0.00004 1.92764 A13 2.13892 -0.00018 -0.00145 0.00219 0.00074 2.13966 A14 2.21652 0.00029 0.00180 -0.00248 -0.00068 2.21585 A15 1.97232 -0.00063 -0.00231 0.00230 -0.00001 1.97231 A16 1.87830 0.00018 0.00202 -0.00517 -0.00316 1.87514 A17 1.88373 0.00035 -0.00016 0.00299 0.00283 1.88656 A18 1.93424 -0.00019 -0.00024 -0.00096 -0.00120 1.93303 A19 1.89455 0.00040 0.00176 -0.00100 0.00076 1.89531 A20 1.89896 -0.00008 -0.00108 0.00199 0.00091 1.89988 A21 1.91194 0.00070 0.00065 -0.00011 0.00054 1.91249 A22 1.92756 -0.00013 0.00030 0.00103 0.00133 1.92889 A23 1.86700 -0.00014 0.00063 -0.00050 0.00013 1.86713 A24 1.90085 -0.00021 0.00004 -0.00034 -0.00030 1.90055 A25 1.94272 -0.00103 -0.00246 0.00044 -0.00202 1.94070 A26 1.91383 0.00081 0.00085 -0.00050 0.00035 1.91418 A27 1.94271 -0.00041 -0.00101 0.00174 0.00074 1.94345 A28 1.91526 0.00065 0.00087 0.00103 0.00191 1.91717 A29 1.87905 0.00004 0.00106 -0.00221 -0.00115 1.87790 A30 1.91476 0.00001 0.00140 -0.00244 -0.00103 1.91373 A31 1.91258 0.00011 -0.00133 0.00124 -0.00009 1.91249 A32 1.89869 -0.00040 -0.00104 0.00065 -0.00039 1.89830 A33 1.91832 -0.00009 0.00042 -0.00059 -0.00016 1.91816 A34 1.92667 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0.00013 2.09727 A53 2.07772 -0.00008 0.00013 -0.00059 -0.00046 2.07726 A54 2.08997 -0.00009 -0.00079 0.00109 0.00030 2.09028 A55 2.10037 -0.00005 -0.00066 0.00078 0.00012 2.10049 A56 2.09281 0.00014 0.00145 -0.00187 -0.00042 2.09239 A57 2.09411 -0.00024 -0.00084 0.00113 0.00029 2.09439 A58 2.09480 0.00006 -0.00081 0.00117 0.00036 2.09516 A59 2.09428 0.00018 0.00165 -0.00230 -0.00065 2.09363 A60 2.09001 -0.00010 -0.00115 0.00158 0.00044 2.09045 A61 2.09263 0.00014 0.00142 -0.00185 -0.00043 2.09219 A62 2.10054 -0.00003 -0.00028 0.00027 -0.00000 2.10054 A63 2.10790 -0.00004 -0.00020 0.00035 0.00015 2.10804 A64 2.08145 0.00012 0.00061 -0.00051 0.00010 2.08155 A65 2.09381 -0.00008 -0.00041 0.00016 -0.00024 2.09357 A66 2.10299 0.00046 0.00138 -0.00149 -0.00011 2.10289 A67 2.13510 -0.00044 -0.00039 -0.00007 -0.00047 2.13464 A68 2.04505 -0.00002 -0.00099 0.00159 0.00060 2.04565 A69 2.08915 -0.00002 0.00053 -0.00097 -0.00044 2.08871 A70 2.09076 -0.00002 0.00008 -0.00002 0.00006 2.09082 A71 2.10327 0.00004 -0.00061 0.00099 0.00038 2.10366 A72 2.06811 0.00005 0.00006 -0.00027 -0.00021 2.06790 A73 2.07446 0.00002 0.00022 -0.00038 -0.00015 2.07430 A74 2.14062 -0.00007 -0.00029 0.00065 0.00036 2.14098 A75 2.06237 0.00003 0.00005 -0.00020 -0.00016 2.06221 A76 2.10018 -0.00002 0.00002 0.00028 0.00030 2.10049 A77 2.12063 -0.00001 -0.00006 -0.00009 -0.00015 2.12048 A78 2.07792 -0.00002 -0.00017 0.00029 0.00012 2.07805 A79 2.12176 0.00000 -0.00008 -0.00005 -0.00013 2.12164 A80 2.08350 0.00002 0.00025 -0.00025 0.00000 2.08350 A81 2.07415 -0.00023 -0.00055 0.00045 -0.00010 2.07405 A82 2.05765 0.00012 -0.00040 0.00096 0.00057 2.05822 A83 2.15125 0.00010 0.00087 -0.00136 -0.00049 2.15076 A84 3.13355 0.00070 0.00534 0.00091 0.00625 3.13980 A85 3.14296 -0.00009 -0.00081 0.00172 0.00091 3.14387 D1 -0.00026 0.00005 0.00157 0.00092 0.00249 0.00223 D2 3.13080 0.00004 0.00075 -0.00105 -0.00031 3.13049 D3 0.00606 -0.00003 -0.00099 -0.00121 -0.00221 0.00386 D4 -3.11827 -0.00002 0.00091 -0.00368 -0.00277 -3.12104 D5 1.24336 0.00040 -0.01081 0.02636 0.01556 1.25892 D6 -0.85028 0.00029 -0.01146 0.02621 0.01475 -0.83552 D7 -2.93206 -0.00053 -0.01302 0.02653 0.01351 -2.91854 D8 0.00701 0.00001 -0.00028 0.00068 0.00040 0.00741 D9 3.07536 -0.00005 -0.00039 0.00044 0.00005 3.07541 D10 -0.00866 0.00000 0.00030 -0.00062 -0.00032 -0.00898 D11 -3.13851 -0.00006 0.00227 -0.00477 -0.00249 -3.14100 D12 -3.07105 -0.00001 0.00046 -0.00063 -0.00017 -3.07122 D13 0.08228 -0.00007 0.00243 -0.00477 -0.00234 0.07995 D14 -1.35500 -0.00037 -0.01289 0.02078 0.00790 -1.34710 D15 2.78689 0.00016 -0.01250 0.02416 0.01166 2.79854 D16 0.74013 -0.00003 -0.01222 0.02299 0.01077 0.75091 D17 1.69890 -0.00042 -0.01316 0.02079 0.00763 1.70653 D18 -0.44240 0.00011 -0.01277 0.02417 0.01139 -0.43101 D19 -2.48916 -0.00007 -0.01249 0.02299 0.01051 -2.47865 D20 -0.00337 -0.00001 0.00020 -0.00056 -0.00036 -0.00374 D21 3.13051 -0.00001 -0.00027 0.00004 -0.00024 3.13027 D22 -0.00156 0.00001 -0.00004 0.00022 0.00018 -0.00138 D23 -3.13529 0.00001 0.00044 -0.00038 0.00005 -3.13524 D24 0.00603 -0.00001 -0.00014 0.00023 0.00009 0.00612 D25 3.13523 0.00005 -0.00226 0.00465 0.00239 3.13762 D26 -0.00565 -0.00006 -0.00168 -0.00037 -0.00205 -0.00770 D27 -3.13674 -0.00004 -0.00084 0.00155 0.00071 -3.13603 D28 0.01057 0.00004 0.00092 -0.00063 0.00029 0.01086 D29 -3.14036 0.00003 0.00006 0.00143 0.00149 -3.13887 D30 1.23976 0.00016 0.00703 0.01224 0.01927 1.25904 D31 -2.93351 0.00030 0.00782 0.01322 0.02104 -2.91247 D32 -0.82141 0.00052 0.00734 0.01266 0.02000 -0.80141 D33 -2.93360 -0.00018 0.00784 0.00648 0.01432 -2.91927 D34 -0.82369 -0.00005 0.00863 0.00746 0.01610 -0.80760 D35 1.28841 0.00017 0.00816 0.00690 0.01505 1.30347 D36 -0.84915 -0.00015 0.00748 0.00772 0.01520 -0.83396 D37 1.26075 -0.00002 0.00827 0.00870 0.01697 1.27772 D38 -2.91033 0.00021 0.00780 0.00813 0.01593 -2.89440 D39 -0.99279 0.00021 -0.00615 0.01678 0.01063 -0.98215 D40 1.13013 0.00039 -0.00442 0.01555 0.01112 1.14126 D41 -3.08922 0.00029 -0.00458 0.01563 0.01104 -3.07817 D42 -3.09309 -0.00044 -0.00717 0.01650 0.00934 -3.08375 D43 -0.97017 -0.00025 -0.00544 0.01527 0.00983 -0.96034 D44 1.09367 -0.00035 -0.00560 0.01535 0.00975 1.10341 D45 1.06040 0.00046 -0.00469 0.01648 0.01180 1.07220 D46 -3.09987 0.00064 -0.00297 0.01526 0.01229 -3.08758 D47 -1.03603 0.00054 -0.00313 0.01534 0.01221 -1.02382 D48 0.07423 0.00037 0.01117 0.00728 0.01844 0.09268 D49 -3.07664 0.00060 0.01111 0.01173 0.02284 -3.05381 D50 2.16231 0.00054 0.01095 0.00708 0.01803 2.18034 D51 -0.98857 0.00077 0.01088 0.01154 0.02242 -0.96615 D52 -2.01639 0.00016 0.00997 0.00661 0.01658 -1.99981 D53 1.11592 0.00038 0.00991 0.01107 0.02097 1.13689 D54 1.01699 0.00023 0.00352 -0.00458 -0.00106 1.01593 D55 3.11119 0.00021 0.00339 -0.00469 -0.00130 3.10989 D56 -1.07670 0.00021 0.00233 -0.00311 -0.00077 -1.07747 D57 -1.10622 -0.00032 0.00212 -0.00538 -0.00325 -1.10947 D58 0.98798 -0.00035 0.00199 -0.00548 -0.00349 0.98448 D59 3.08328 -0.00034 0.00093 -0.00390 -0.00297 3.08031 D60 3.09349 0.00009 0.00335 -0.00545 -0.00209 3.09140 D61 -1.09550 0.00007 0.00322 -0.00555 -0.00233 -1.09783 D62 0.99980 0.00008 0.00217 -0.00397 -0.00181 0.99799 D63 2.31004 0.00007 0.00707 -0.01490 -0.00783 2.30221 D64 -0.84304 0.00004 0.00616 -0.01703 -0.01087 -0.85390 D65 -1.83356 -0.00001 0.00733 -0.01366 -0.00633 -1.83990 D66 1.29654 -0.00004 0.00642 -0.01579 -0.00937 1.28717 D67 0.25842 -0.00011 0.00591 -0.01321 -0.00730 0.25112 D68 -2.89466 -0.00014 0.00500 -0.01534 -0.01034 -2.90500 D69 -0.01058 0.00000 0.00027 0.00131 0.00159 -0.00900 D70 3.14112 0.00001 0.00119 -0.00090 0.00029 3.14141 D71 3.11198 -0.00001 -0.00181 0.00400 0.00219 3.11417 D72 -0.01950 -0.00000 -0.00089 0.00179 0.00090 -0.01861 D73 2.91366 0.00008 -0.01068 0.02415 0.01347 2.92713 D74 -0.22704 0.00008 -0.01109 0.02500 0.01392 -0.21312 D75 -0.23855 0.00007 -0.01164 0.02646 0.01482 -0.22373 D76 2.90394 0.00007 -0.01204 0.02731 0.01527 2.91921 D77 3.13544 0.00001 -0.00124 0.00281 0.00158 3.13702 D78 -0.02221 0.00003 -0.00112 0.00327 0.00215 -0.02006 D79 -0.00704 0.00001 -0.00084 0.00197 0.00114 -0.00591 D80 3.11849 0.00003 -0.00072 0.00243 0.00171 3.12020 D81 -3.13847 -0.00002 0.00091 -0.00230 -0.00139 -3.13986 D82 -0.00403 -0.00002 0.00060 -0.00172 -0.00111 -0.00514 D83 0.00401 -0.00002 0.00051 -0.00148 -0.00096 0.00305 D84 3.13845 -0.00002 0.00021 -0.00089 -0.00068 3.13777 D85 0.00543 -0.00000 0.00057 -0.00106 -0.00049 0.00494 D86 3.13849 0.00001 0.00053 -0.00077 -0.00024 3.13825 D87 -3.12029 -0.00002 0.00045 -0.00151 -0.00106 -3.12135 D88 0.01277 -0.00001 0.00041 -0.00122 -0.00081 0.01196 D89 3.13771 0.00001 0.00025 -0.00063 -0.00038 3.13733 D90 -0.00072 -0.00000 0.00002 -0.00037 -0.00035 -0.00106 D91 0.00461 -0.00000 0.00030 -0.00093 -0.00063 0.00398 D92 -3.13382 -0.00001 0.00007 -0.00067 -0.00059 -3.13441 D93 -3.14070 -0.00001 -0.00056 0.00112 0.00055 -3.14015 D94 0.00369 -0.00000 -0.00002 0.00027 0.00025 0.00394 D95 -0.00227 0.00000 -0.00034 0.00086 0.00052 -0.00175 D96 -3.14107 0.00001 0.00020 0.00001 0.00022 -3.14085 D97 0.00059 0.00001 0.00006 0.00008 0.00014 0.00073 D98 -3.13380 0.00001 0.00037 -0.00051 -0.00014 -3.13394 D99 3.13937 0.00000 -0.00047 0.00092 0.00045 3.13982 D100 0.00498 0.00000 -0.00017 0.00033 0.00016 0.00514 D101 3.13272 0.00001 -0.00077 0.00231 0.00154 3.13426 D102 -0.01106 0.00012 0.00138 0.00060 0.00198 -0.00908 D103 -0.00006 -0.00020 -0.00071 -0.00191 -0.00262 -0.00268 D104 3.13934 -0.00009 0.00144 -0.00362 -0.00218 3.13716 D105 0.02721 0.00033 0.00426 -0.00457 -0.00031 0.02689 D106 -3.13203 -0.00007 -0.00015 -0.00149 -0.00164 -3.13367 D107 -3.12338 0.00055 0.00421 -0.00027 0.00394 -3.11944 D108 0.00057 0.00015 -0.00020 0.00280 0.00261 0.00318 D109 3.14081 0.00007 0.00008 0.00086 0.00094 -3.14143 D110 -0.00267 0.00011 0.00108 -0.00005 0.00103 -0.00163 D111 0.00142 -0.00003 -0.00209 0.00259 0.00050 0.00192 D112 3.14113 0.00000 -0.00109 0.00168 0.00059 -3.14146 D113 -3.13873 0.00007 0.00051 0.00033 0.00085 -3.13788 D114 -0.00120 -0.00002 0.00087 -0.00131 -0.00044 -0.00164 D115 0.00475 0.00004 -0.00049 0.00124 0.00076 0.00551 D116 -3.14091 -0.00005 -0.00013 -0.00040 -0.00053 -3.14144 D117 -0.00409 -0.00009 -0.00043 -0.00041 -0.00084 -0.00493 D118 3.13509 -0.00017 -0.00051 -0.00116 -0.00167 3.13342 D119 -3.14157 0.00000 -0.00079 0.00125 0.00046 -3.14110 D120 -0.00238 -0.00008 -0.00087 0.00051 -0.00036 -0.00275 D121 3.12566 -0.00041 -0.00359 0.00139 -0.00219 3.12346 D122 0.00155 -0.00000 0.00078 -0.00165 -0.00087 0.00068 D123 -0.01358 -0.00033 -0.00351 0.00212 -0.00139 -0.01497 D124 -3.13768 0.00007 0.00086 -0.00092 -0.00006 -3.13775 Item Value Threshold Converged? Maximum Force 0.001029 0.000002 NO RMS Force 0.000276 0.000001 NO Maximum Displacement 0.150767 0.000006 NO RMS Displacement 0.026295 0.000004 NO Predicted change in Energy=-4.932555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902459 8.102299 6.708017 2 9 0 -1.684068 11.042715 3.033857 3 9 0 2.326940 9.149847 -0.065593 4 8 0 1.180925 8.321864 4.503086 5 7 0 1.070156 11.299854 4.977904 6 7 0 2.358848 11.094189 5.317176 7 7 0 2.129482 13.045817 4.198787 8 7 0 -0.479986 7.328673 6.513381 9 7 0 3.572691 3.994386 12.022311 10 6 0 2.948306 12.168928 4.829844 11 6 0 0.954134 12.458448 4.309838 12 6 0 0.045623 10.319606 5.243431 13 6 0 0.065953 9.137814 4.244655 14 6 0 -1.254638 8.323523 4.399078 15 6 0 -1.258381 7.091727 3.492942 16 6 0 -1.427249 7.899604 5.826886 17 6 0 -2.170070 7.371711 8.072443 18 6 0 -0.876356 7.026000 7.795866 19 6 0 2.819130 4.508955 11.307310 20 6 0 0.069581 6.380465 8.711188 21 6 0 -0.196830 6.285903 10.080716 22 6 0 0.698025 5.671045 10.934828 23 6 0 1.888444 5.140771 10.428446 24 6 0 2.167997 5.233153 9.062586 25 6 0 1.263405 5.847792 8.216659 26 6 0 0.198525 9.629343 2.816522 27 6 0 1.225303 9.163403 2.002409 28 6 0 1.325211 9.616213 0.700323 29 6 0 0.437524 10.524787 0.156421 30 6 0 -0.588683 11.000338 0.961421 31 6 0 -0.686033 10.546959 2.261486 32 1 0 4.008111 12.327787 4.940566 33 1 0 0.009977 12.824033 3.941721 34 1 0 0.988261 7.851215 5.332759 35 1 0 -2.080499 8.980254 4.126049 36 1 0 -2.727110 7.225574 8.981427 37 1 0 -1.104433 6.708337 10.487821 38 1 0 0.486141 5.604900 11.991871 39 1 0 3.087778 4.822406 8.672681 40 1 0 1.473252 5.914504 7.159570 41 1 0 1.937532 8.453772 2.391662 42 1 0 0.550785 10.853088 -0.865709 43 1 0 -1.308498 11.717126 0.595092 44 1 0 -0.911556 10.832727 5.213304 45 1 0 0.203614 9.929054 6.245993 46 1 0 -0.405932 6.456845 3.727197 47 1 0 -2.172223 6.517774 3.636310 48 1 0 -1.196007 7.387484 2.447417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.861067 0.000000 3 F 8.621239 5.410890 0.000000 4 O 4.645854 4.215430 4.782440 0.000000 5 N 5.385102 3.381005 5.624847 3.017639 0.000000 6 N 6.210250 4.643422 5.723259 3.120261 1.348381 7 N 7.486991 4.462359 5.779491 4.827845 2.185768 8 N 2.550443 5.229819 7.380949 2.790401 4.531104 9 N 9.329750 12.573971 13.200307 8.999242 10.452569 10 C 7.368613 5.094391 5.785003 4.246211 2.074767 11 C 6.292901 3.254618 5.654718 4.147301 1.342429 12 C 3.968961 2.897747 5.895633 2.414124 1.442588 13 C 3.993985 2.856091 4.867284 1.405604 2.494092 14 C 2.845251 3.072823 5.783062 2.437784 3.820766 15 C 3.749794 4.000284 5.454683 2.912704 5.033441 16 C 1.730238 4.212613 7.097771 2.955219 4.303429 17 C 1.712254 6.252985 9.466388 4.987210 5.958653 18 C 2.539080 6.281968 8.750678 4.093173 5.476828 19 C 8.173262 11.463805 12.293212 7.969909 9.446512 20 C 3.976234 7.552745 9.476130 4.765736 6.256113 21 C 4.689864 8.631185 10.840627 6.095351 7.265236 22 C 6.061388 9.846550 11.651811 6.973331 8.204079 23 C 6.750185 10.113147 11.242323 6.762384 8.265126 24 C 6.283750 9.216018 9.934254 5.594952 7.395589 25 C 4.971241 7.907987 8.979442 4.463010 6.344435 26 C 5.204969 2.364109 3.614783 2.349279 2.867390 27 C 6.348788 3.613882 2.343165 2.638853 3.666342 28 C 7.500501 4.066454 1.344465 4.019597 4.604063 29 C 7.742566 3.612345 2.347263 4.929402 4.924190 30 C 6.839266 2.344495 3.602768 4.780076 4.355869 31 C 5.537196 1.355878 4.055272 3.668971 3.321141 32 H 8.290634 6.139044 6.163382 4.922579 3.112815 33 H 6.199149 2.620516 5.909867 4.685699 2.126212 34 H 4.134257 4.755204 5.711455 0.973133 3.467815 35 H 2.848329 2.367232 6.084747 3.348510 4.004101 36 H 2.442906 7.143675 10.540153 6.044016 6.859095 37 H 4.411683 8.642013 11.362651 6.606314 7.494668 38 H 6.755644 10.701666 12.701875 7.996656 9.053690 39 H 7.106374 9.657075 9.780750 5.767826 7.725251 40 H 4.912962 7.299913 7.962363 3.596908 5.824444 41 H 6.494611 4.497892 2.583460 2.246768 3.942230 42 H 8.766588 4.498571 2.587652 5.968931 5.883636 43 H 7.278429 2.558019 4.499315 5.744340 5.004114 44 H 3.695009 2.321822 6.417687 3.344745 2.049587 45 H 3.632932 3.888625 6.704610 2.564356 2.058649 46 H 4.222020 4.810879 5.395007 2.568739 5.215155 47 H 3.532612 4.590896 6.393306 3.905079 5.931373 48 H 4.644959 3.734010 4.672504 3.278512 5.181264 6 7 8 9 10 6 N 0.000000 7 N 2.261030 0.000000 8 N 4.865079 6.697194 0.000000 9 N 9.840704 12.050676 7.608545 0.000000 10 C 1.319097 1.355595 6.165675 10.906172 0.000000 11 C 2.202080 1.318628 5.764277 11.746464 2.081093 12 C 2.440580 3.586918 3.291614 9.919770 3.466499 13 C 3.199230 4.419586 2.952653 9.962127 4.223512 14 C 4.645081 5.813127 2.461726 10.007907 5.712919 15 C 5.694900 6.886728 3.128114 10.280219 6.727667 16 C 4.979931 6.464097 1.301748 8.867549 6.194086 17 C 6.477610 8.104742 2.299763 7.745132 7.728228 18 C 5.758525 7.629695 1.376040 6.844526 7.062226 19 C 8.913970 11.130352 6.466585 1.159250 10.032420 20 C 6.243337 8.308543 2.455907 5.378538 7.540438 21 C 7.234806 9.257714 3.727389 4.819764 8.489613 22 C 7.982909 10.090123 4.866686 3.501072 9.195493 23 C 7.860633 10.067597 5.071894 2.586753 9.047798 24 C 6.958179 9.203029 4.231011 3.502525 8.162718 25 C 6.093577 8.288845 2.851942 4.821918 7.366558 26 C 3.614699 4.160715 4.406839 11.308594 4.250207 27 C 4.000068 4.551347 5.159759 11.516397 4.471723 28 C 4.956627 4.964703 6.502555 12.839140 5.118958 29 C 5.536163 5.055594 7.174114 13.902328 5.554107 30 C 5.260167 4.696056 6.657117 13.738402 5.370343 31 C 4.348333 4.233740 5.336518 12.503864 4.736630 32 H 2.093721 2.143606 6.899848 10.944692 1.077349 33 H 3.225125 2.146526 6.087075 12.488055 3.138742 34 H 3.520743 5.438030 1.955164 8.142758 4.768370 35 H 5.059181 5.853037 3.314923 10.916427 5.995986 36 H 7.366131 8.963000 3.339378 7.705520 8.595507 37 H 7.613514 9.495990 4.070740 5.621003 8.846212 38 H 8.842560 10.899540 5.823971 3.481590 10.022143 39 H 7.150246 9.410556 4.865479 3.484361 8.292059 40 H 5.568468 7.749355 2.496512 5.633892 6.835293 41 H 3.963325 4.938565 4.909054 10.738215 4.557278 42 H 6.446340 5.740163 8.242267 14.908882 6.318138 43 H 6.011286 5.154779 7.414250 14.630381 6.021431 44 H 3.282484 3.895501 3.762293 10.641144 4.102562 45 H 2.620167 4.196931 2.701997 8.940739 3.815212 46 H 5.628233 7.075682 2.920341 9.523763 6.715255 47 H 6.655786 7.838137 3.434933 10.473611 7.718801 48 H 5.883211 6.792857 4.128948 11.221950 6.761175 11 12 13 14 15 11 C 0.000000 12 C 2.504323 0.000000 13 C 3.437982 1.547449 0.000000 14 C 4.688735 2.527441 1.559127 0.000000 15 C 5.862102 3.896645 2.550570 1.529189 0.000000 16 C 5.362414 2.892435 2.503252 1.499379 2.475575 17 C 7.056397 4.647869 4.771884 3.903534 4.677755 18 C 6.709290 4.267647 4.237783 3.655794 4.320348 19 C 10.753477 8.844582 8.881858 8.880889 9.184833 20 C 7.556203 5.248119 5.249086 4.911551 5.431341 21 C 8.528075 6.303084 6.500928 6.127958 6.721236 22 C 9.488146 7.377449 7.561509 7.318782 7.824802 23 C 9.584295 7.556501 7.585321 7.507474 7.861930 24 C 8.733096 6.705402 6.548085 6.558439 6.798182 25 C 7.685029 5.506379 5.294804 5.200357 5.497297 26 C 3.287062 2.527792 1.516160 2.514226 3.003268 27 C 4.031760 3.637675 2.524364 3.549581 3.561210 28 C 4.609186 4.771995 3.791687 4.691211 4.565819 29 C 4.610510 5.106207 4.333061 5.070415 5.078816 30 C 3.964627 4.381935 3.831080 4.407530 4.704715 31 C 3.246488 3.078799 2.546396 3.136283 3.712505 32 H 3.121164 4.452621 5.118674 6.635048 7.566233 33 H 1.077309 2.822742 3.699069 4.697129 5.888079 34 H 4.719547 2.643766 1.920926 2.474961 3.001524 35 H 4.619590 2.750055 2.155493 1.089902 2.154817 36 H 7.922012 5.588712 5.821930 4.936759 5.683181 37 H 8.687287 6.470512 6.800682 6.301125 7.007069 38 H 10.305521 8.244025 8.525103 8.250559 8.802602 39 H 9.049640 7.157770 6.881975 7.026954 7.132223 40 H 7.156372 5.011451 4.568035 4.567831 4.721423 41 H 4.547956 3.897852 2.721085 3.773147 3.644427 42 H 5.433798 6.153161 5.412306 6.113610 6.034796 43 H 4.412301 5.039222 4.675605 5.098014 5.458422 44 H 2.634392 1.086458 2.183239 2.660220 4.132192 45 H 3.272584 1.087485 2.156470 2.848741 4.215110 46 H 6.181302 4.174182 2.770927 2.157827 1.088402 47 H 6.746803 4.685681 3.499161 2.164372 1.088615 48 H 5.814327 4.237532 2.808249 2.165314 1.088341 16 17 18 19 20 16 C 0.000000 17 C 2.423424 0.000000 18 C 2.223409 1.367371 0.000000 19 C 7.717726 6.599382 5.685277 0.000000 20 C 3.587128 2.531126 1.466059 4.219291 0.000000 21 C 4.713071 3.017584 2.496005 3.709190 1.398400 22 C 5.964423 4.394483 3.763996 2.447096 2.417187 23 C 6.307087 5.196092 4.257780 1.427505 2.791787 24 C 5.523179 4.936864 3.753261 2.446881 2.417261 25 C 4.142532 3.759239 2.478674 3.710106 1.397682 26 C 3.833723 6.191273 5.720719 10.255702 6.731934 27 C 4.822846 7.182202 6.523006 10.525462 7.354465 28 C 6.066665 8.461852 7.867835 11.866931 8.730443 29 C 6.520976 8.910939 8.504640 12.892036 9.512877 30 C 5.830137 8.138449 7.911242 12.680247 9.046294 31 C 4.502217 6.786146 6.562220 11.426748 7.715522 32 H 7.066648 8.517116 7.753689 10.152991 8.068473 33 H 5.465297 7.179366 7.018348 11.457913 8.016916 34 H 2.466007 4.208425 3.197604 7.086469 3.797481 35 H 2.118344 4.262565 4.328582 9.775959 5.692561 36 H 3.477799 1.076058 2.206960 6.599282 2.934062 37 H 4.821581 2.722075 2.720212 4.572001 2.154585 38 H 6.850823 5.053611 4.634909 2.666937 3.396748 39 H 6.160615 5.874028 4.619415 2.666776 3.396842 40 H 3.758933 4.028719 2.675996 4.581561 2.143578 41 H 4.840415 7.093273 6.257948 9.789156 6.908274 42 H 7.578028 9.970637 9.576336 13.913153 10.580779 43 H 6.477595 8.691129 8.604914 13.555318 9.810712 44 H 3.040663 4.662313 4.600221 9.541751 5.746343 45 H 2.637051 3.938312 3.463548 7.863544 4.322921 46 H 2.744692 4.778110 4.135131 8.464834 5.007207 47 H 2.695007 4.517576 4.386282 9.369803 5.549679 48 H 3.425864 5.708762 5.370172 10.144208 6.469206 21 22 23 24 25 21 C 0.000000 22 C 1.381421 0.000000 23 C 2.404290 1.398109 0.000000 24 C 2.781596 2.420301 1.397233 0.000000 25 C 2.408099 2.781966 2.404694 1.382627 0.000000 26 C 8.006461 9.045691 8.996916 7.887878 6.677992 27 C 8.692613 9.605347 9.360525 8.135209 7.043553 28 C 10.069725 10.986483 10.723022 9.478868 8.408337 29 C 10.810281 11.823735 11.687912 10.503127 9.355415 30 C 10.273315 11.380942 11.405931 10.319330 9.089414 31 C 8.918311 10.045746 10.126896 9.090488 7.832404 32 H 8.978142 9.549872 9.287789 8.408977 7.762508 33 H 8.970907 10.027073 10.229309 9.407538 8.277326 34 H 5.137873 6.018352 5.841478 4.707190 3.522256 35 H 6.801896 8.064151 8.379400 7.513978 6.142239 36 H 2.914401 4.238382 5.267220 5.285678 4.290380 37 H 1.080708 2.127122 3.379068 3.862158 3.391958 38 H 2.140730 1.080097 2.150852 3.398168 3.862041 39 H 3.861740 3.398295 2.149993 1.080155 2.141893 40 H 3.385292 3.861712 3.384760 2.137376 1.079779 41 H 8.269021 9.070040 8.693002 7.411256 6.416866 42 H 11.884542 12.889062 12.727052 11.522590 10.394721 43 H 10.986859 12.144603 12.254132 11.217235 9.957512 44 H 6.698966 7.872074 8.211947 7.460284 6.212904 45 H 5.304527 6.352972 6.577174 5.817515 4.654394 46 H 6.359258 7.333904 7.204371 6.048876 4.828344 47 H 6.744354 7.888196 8.032327 7.066274 5.764721 48 H 7.776830 8.863953 8.846376 7.727749 6.457825 26 27 28 29 30 26 C 0.000000 27 C 1.390738 0.000000 28 C 2.397476 1.382189 0.000000 29 C 2.816926 2.425208 1.381783 0.000000 30 C 2.437360 2.783619 2.376334 1.388263 0.000000 31 C 1.390153 2.373721 2.710834 2.386246 1.380290 32 H 5.128949 5.137131 5.703529 6.236020 6.223040 33 H 3.392296 4.317194 4.746220 4.449475 3.544918 34 H 3.180703 3.587375 4.968724 5.851988 5.613584 35 H 2.707421 3.933411 4.872259 4.948128 4.039942 36 H 7.234881 8.251269 9.524345 9.938835 9.118235 37 H 8.311366 9.135493 10.495429 11.121184 10.461337 38 H 10.023268 10.630082 12.012232 12.817391 12.326266 39 H 8.108578 8.173469 9.468143 10.586202 10.542616 40 H 5.855513 6.100257 7.446237 8.448168 8.278547 41 H 2.141640 1.078130 2.141690 3.396385 3.861652 42 H 3.896211 3.396485 2.140573 1.079519 2.158350 43 H 3.400692 3.862925 3.370657 2.159328 1.079868 44 H 2.902581 4.202697 5.181701 5.242796 4.267417 45 H 3.442547 4.431487 5.666595 6.123112 5.449962 46 H 3.355509 3.600177 4.705362 5.478139 5.322241 47 H 3.996793 4.605667 5.518368 5.914098 5.454907 48 H 2.665875 3.035566 3.791584 4.214232 3.953447 31 32 33 34 35 31 C 0.000000 32 H 5.690677 0.000000 33 H 2.914222 4.150786 0.000000 34 H 4.416221 5.414149 5.255563 0.000000 35 H 2.806367 6.995755 4.379350 3.485421 0.000000 36 H 7.768861 9.366127 8.014551 5.244824 5.203047 37 H 9.087500 9.406825 9.027462 5.679807 6.825427 38 H 10.976261 10.359651 10.823471 7.045696 8.935983 39 H 9.386989 8.432464 9.791878 4.973604 8.041806 40 H 7.079080 7.244287 7.761271 2.706161 5.588400 41 H 3.358790 5.078603 5.021687 3.148689 4.407931 42 H 3.376801 6.916696 5.223838 6.900988 5.945487 43 H 2.129231 6.893648 3.763449 6.531910 4.533665 44 H 2.974181 5.149050 2.536030 3.537370 2.445446 45 H 4.129113 4.683188 3.705141 2.401475 3.257539 46 H 4.353825 7.444730 6.384363 2.542808 3.054644 47 H 4.509238 8.582183 6.680133 3.826834 2.512382 48 H 3.205764 7.596396 5.765710 3.648461 2.477307 36 37 38 39 40 36 H 0.000000 37 H 2.273727 0.000000 38 H 4.691944 2.451462 0.000000 39 H 6.299481 4.942277 4.289269 0.000000 40 H 4.762468 4.283910 4.941798 2.467565 0.000000 41 H 8.166539 8.823145 10.118627 7.345821 5.421843 42 H 10.994069 12.199236 13.887585 11.566605 9.468140 43 H 9.618582 11.090343 13.056286 11.493992 9.192439 44 H 5.523272 6.698382 8.673678 8.005368 5.802084 45 H 4.835344 5.484260 7.196752 6.347052 4.308505 46 H 5.795321 6.801264 8.356222 6.271779 3.950526 47 H 5.420255 6.936836 8.815647 7.477093 5.105564 48 H 6.712956 8.069555 9.854127 7.980247 5.612397 41 42 43 44 45 41 H 0.000000 42 H 4.276711 0.000000 43 H 4.941038 2.517426 0.000000 44 H 4.662445 6.252460 4.718857 0.000000 45 H 4.476472 7.179880 6.116892 1.768241 0.000000 46 H 3.356068 6.429389 6.188317 4.648926 4.332681 47 H 4.710342 6.817470 6.085087 4.763928 4.908348 48 H 3.310460 5.102793 4.710580 4.427272 4.779927 46 47 48 46 H 0.000000 47 H 1.769677 0.000000 48 H 1.768655 1.767161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388398 0.0703020 0.0657899 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9013313576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.8614708911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.030426 0.001760 0.002690 Rot= 1.000000 0.000111 -0.000339 0.000710 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= 39617868. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2897. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1366 30. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2897. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3338 2868. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55987703 A.U. after 10 cycles NFock= 10 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 -0.000077761 0.000102987 0.000368742 2 9 -0.000030650 -0.000140662 -0.000033338 3 9 -0.000134218 0.000086429 0.000103347 4 8 -0.000190811 -0.000254831 0.000109952 5 7 -0.000893528 -0.000559303 -0.000019093 6 7 -0.000150490 0.000914075 -0.000430984 7 7 -0.000039451 -0.000504318 0.000283383 8 7 0.000254740 -0.000068518 -0.000205766 9 7 0.000306414 -0.000095250 0.000171957 10 6 0.001577666 -0.000019487 0.000223831 11 6 -0.000332576 0.000211840 -0.000195232 12 6 -0.000233901 0.000407634 0.000095554 13 6 0.000612116 -0.000312958 0.000235717 14 6 -0.000583042 -0.000110248 -0.000019126 15 6 -0.000017166 0.000040832 -0.000101650 16 6 0.000388724 -0.000250513 0.000139563 17 6 -0.000086452 -0.000050176 0.000127203 18 6 -0.000291435 0.000255737 -0.000117537 19 6 -0.000639200 0.000172278 -0.000348332 20 6 -0.000217231 0.000156924 -0.000064338 21 6 -0.000154885 -0.000009648 0.000450660 22 6 -0.000464028 0.000216579 0.000275623 23 6 0.000380147 -0.000092260 -0.000072247 24 6 0.000116812 0.000017925 -0.000400294 25 6 0.000526446 -0.000225534 -0.000122032 26 6 -0.000039757 0.000379375 0.000106952 27 6 0.000008805 0.000027129 -0.000085100 28 6 0.000410572 -0.000295070 -0.000416126 29 6 -0.000289753 0.000267902 0.000213215 30 6 0.000005825 0.000117796 -0.000126635 31 6 0.000100665 -0.000322129 -0.000164946 32 1 0.000139397 0.000028095 0.000014907 33 1 -0.000022856 -0.000145083 0.000161440 34 1 0.000041574 0.000344784 -0.000134567 35 1 0.000017969 -0.000164475 0.000023238 36 1 -0.000075514 -0.000024709 0.000052782 37 1 0.000054772 -0.000096373 0.000086843 38 1 -0.000145638 0.000058507 0.000025405 39 1 0.000049374 -0.000006416 -0.000157298 40 1 0.000076973 -0.000063893 0.000045675 41 1 -0.000055725 0.000001423 -0.000010980 42 1 0.000010551 -0.000006858 -0.000064699 43 1 0.000015994 -0.000018360 -0.000014854 44 1 0.000030152 -0.000230317 0.000177462 45 1 -0.000066015 0.000087469 -0.000083700 46 1 -0.000005695 -0.000001192 0.000025705 47 1 0.000124317 0.000177741 0.000002112 48 1 -0.000012224 -0.000004879 -0.000132398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577666 RMS 0.000272447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058130 RMS 0.000193488 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= -3.38D-05 DEPred=-4.93D-05 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 9.48D-02 DXNew= 2.1213D-01 2.8449D-01 Trust test= 6.85D-01 RLast= 9.48D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00280 0.00312 0.00387 0.00783 0.01009 Eigenvalues --- 0.01122 0.01238 0.01390 0.01628 0.01731 Eigenvalues --- 0.01747 0.01825 0.01847 0.01971 0.02008 Eigenvalues --- 0.02117 0.02124 0.02178 0.02185 0.02193 Eigenvalues --- 0.02226 0.02228 0.02231 0.02256 0.02262 Eigenvalues --- 0.02263 0.02272 0.02282 0.02297 0.02301 Eigenvalues --- 0.02313 0.02317 0.02338 0.02400 0.02500 Eigenvalues --- 0.02548 0.02585 0.03521 0.04502 0.04982 Eigenvalues --- 0.05230 0.05463 0.05507 0.05634 0.05693 Eigenvalues --- 0.05948 0.07076 0.08137 0.09616 0.12832 Eigenvalues --- 0.15754 0.15849 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.16054 0.16185 0.17534 Eigenvalues --- 0.18873 0.19223 0.21165 0.21989 0.22283 Eigenvalues --- 0.22460 0.22909 0.23468 0.23530 0.23738 Eigenvalues --- 0.23933 0.24567 0.24596 0.24937 0.24995 Eigenvalues --- 0.24998 0.25000 0.25105 0.25586 0.25946 Eigenvalues --- 0.26526 0.29178 0.29524 0.30242 0.30757 Eigenvalues --- 0.31149 0.33421 0.34658 0.34885 0.34976 Eigenvalues --- 0.35045 0.35107 0.35230 0.35714 0.35837 Eigenvalues --- 0.35950 0.35992 0.36000 0.36016 0.36065 Eigenvalues --- 0.36219 0.36295 0.36388 0.36472 0.38025 Eigenvalues --- 0.38983 0.39641 0.41522 0.42176 0.42917 Eigenvalues --- 0.43638 0.44086 0.44752 0.46082 0.47068 Eigenvalues --- 0.47297 0.47433 0.47731 0.47832 0.48047 Eigenvalues --- 0.48410 0.48867 0.49871 0.51373 0.52700 Eigenvalues --- 0.53145 0.53905 0.54963 0.56477 0.60558 Eigenvalues --- 0.64336 0.67950 1.28711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.03721486D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61822 0.19945 0.21506 -0.03511 -0.00603 RFO-DIIS coefs: -0.03982 0.04823 Iteration 1 RMS(Cart)= 0.01010470 RMS(Int)= 0.00002290 Iteration 2 RMS(Cart)= 0.00003776 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26968 0.00039 0.00086 0.00039 0.00125 3.27092 R2 3.23569 -0.00024 -0.00001 -0.00032 -0.00033 3.23536 R3 2.56224 -0.00005 0.00005 -0.00019 -0.00014 2.56210 R4 2.54067 -0.00019 -0.00037 0.00007 -0.00030 2.54037 R5 2.65621 -0.00017 -0.00038 0.00001 -0.00037 2.65584 R6 1.83895 -0.00029 -0.00049 -0.00005 -0.00054 1.83842 R7 2.54807 0.00062 -0.00007 0.00061 0.00053 2.54860 R8 2.53682 -0.00011 0.00034 -0.00037 -0.00003 2.53679 R9 2.72610 0.00012 -0.00021 0.00023 0.00002 2.72612 R10 2.49273 -0.00006 -0.00019 0.00002 -0.00018 2.49256 R11 2.56170 0.00015 0.00031 0.00011 0.00042 2.56212 R12 2.49185 0.00062 -0.00042 0.00072 0.00030 2.49215 R13 2.45995 -0.00014 -0.00022 -0.00005 -0.00026 2.45968 R14 2.60034 0.00016 0.00008 0.00014 0.00023 2.60056 R15 2.19067 0.00035 0.00006 0.00014 0.00019 2.19086 R16 2.03590 0.00014 -0.00006 0.00022 0.00016 2.03605 R17 2.03582 -0.00008 -0.00003 -0.00003 -0.00006 2.03576 R18 2.92426 0.00030 0.00036 0.00001 0.00036 2.92462 R19 2.05311 -0.00014 -0.00004 -0.00018 -0.00022 2.05289 R20 2.05505 -0.00012 -0.00012 -0.00013 -0.00024 2.05480 R21 2.94632 0.00041 0.00047 0.00057 0.00104 2.94736 R22 2.86513 0.00050 0.00019 0.00070 0.00089 2.86602 R23 2.88975 -0.00004 -0.00002 -0.00006 -0.00008 2.88967 R24 2.83342 0.00025 0.00001 0.00033 0.00034 2.83375 R25 2.05962 -0.00012 -0.00007 -0.00021 -0.00028 2.05934 R26 2.05678 0.00001 -0.00004 0.00003 -0.00001 2.05677 R27 2.05718 -0.00020 -0.00007 -0.00024 -0.00031 2.05687 R28 2.05667 0.00013 0.00006 0.00013 0.00020 2.05686 R29 2.58396 -0.00003 -0.00009 -0.00003 -0.00012 2.58383 R30 2.03346 0.00009 0.00004 0.00011 0.00015 2.03361 R31 2.77045 -0.00014 -0.00006 -0.00019 -0.00024 2.77021 R32 2.69759 -0.00036 -0.00015 -0.00038 -0.00053 2.69706 R33 2.64259 0.00038 0.00007 0.00036 0.00042 2.64302 R34 2.64124 0.00055 0.00015 0.00051 0.00067 2.64190 R35 2.61051 -0.00033 -0.00003 -0.00026 -0.00029 2.61022 R36 2.04224 -0.00005 0.00002 -0.00008 -0.00006 2.04218 R37 2.64204 0.00058 0.00018 0.00053 0.00072 2.64276 R38 2.04109 0.00005 0.00001 0.00005 0.00006 2.04115 R39 2.64039 0.00032 0.00012 0.00032 0.00044 2.64083 R40 2.61279 -0.00036 -0.00009 -0.00030 -0.00039 2.61239 R41 2.04120 0.00010 0.00003 0.00011 0.00014 2.04134 R42 2.04049 -0.00003 0.00000 -0.00003 -0.00003 2.04046 R43 2.62811 0.00026 0.00014 0.00029 0.00043 2.62854 R44 2.62701 -0.00011 -0.00015 -0.00005 -0.00020 2.62681 R45 2.61196 0.00028 0.00006 0.00021 0.00027 2.61223 R46 2.03737 -0.00004 0.00004 -0.00007 -0.00003 2.03734 R47 2.61119 0.00024 0.00023 0.00017 0.00041 2.61160 R48 2.62344 -0.00017 -0.00020 -0.00013 -0.00033 2.62311 R49 2.03999 0.00006 0.00005 0.00007 0.00011 2.04011 R50 2.60837 0.00006 0.00006 0.00008 0.00015 2.60852 R51 2.04065 -0.00002 -0.00002 -0.00003 -0.00005 2.04061 A1 1.56193 0.00011 -0.00012 0.00024 0.00012 1.56205 A2 1.85507 -0.00021 0.00028 -0.00079 -0.00051 1.85456 A3 1.91714 -0.00056 0.00008 -0.00111 -0.00103 1.91610 A4 2.12800 0.00009 -0.00110 0.00076 -0.00034 2.12766 A5 2.23531 0.00047 0.00102 0.00037 0.00140 2.23670 A6 1.78222 0.00103 -0.00024 0.00223 0.00199 1.78421 A7 1.78345 0.00073 -0.00020 0.00164 0.00144 1.78489 A8 1.95883 -0.00027 -0.00025 -0.00044 -0.00070 1.95814 A9 2.01429 -0.00106 0.00030 -0.00247 -0.00217 2.01212 A10 2.11970 0.00054 -0.00009 0.00130 0.00121 2.12092 A11 2.14916 0.00052 -0.00021 0.00117 0.00096 2.15012 A12 1.92764 -0.00015 0.00006 -0.00028 -0.00022 1.92742 A13 2.13966 -0.00012 -0.00039 -0.00047 -0.00086 2.13880 A14 2.21585 0.00027 0.00032 0.00075 0.00107 2.21691 A15 1.97231 -0.00012 0.00005 -0.00070 -0.00065 1.97166 A16 1.87514 0.00025 0.00143 0.00087 0.00230 1.87744 A17 1.88656 -0.00007 -0.00132 0.00009 -0.00123 1.88533 A18 1.93303 0.00001 0.00025 0.00000 0.00025 1.93328 A19 1.89531 0.00003 -0.00012 0.00023 0.00011 1.89542 A20 1.89988 -0.00010 -0.00034 -0.00049 -0.00084 1.89904 A21 1.91249 -0.00013 0.00034 -0.00012 0.00022 1.91271 A22 1.92889 0.00008 -0.00017 0.00006 -0.00011 1.92878 A23 1.86713 0.00011 -0.00052 0.00080 0.00027 1.86740 A24 1.90055 0.00002 0.00029 -0.00037 -0.00008 1.90047 A25 1.94070 0.00011 0.00034 -0.00059 -0.00025 1.94044 A26 1.91418 -0.00018 -0.00029 0.00024 -0.00005 1.91413 A27 1.94345 -0.00020 -0.00039 -0.00033 -0.00073 1.94272 A28 1.91717 -0.00000 -0.00001 -0.00000 -0.00002 1.91715 A29 1.87790 0.00010 0.00029 0.00038 0.00067 1.87857 A30 1.91373 0.00024 0.00061 0.00058 0.00119 1.91492 A31 1.91249 -0.00005 -0.00013 -0.00041 -0.00055 1.91194 A32 1.89830 -0.00009 -0.00038 -0.00022 -0.00060 1.89770 A33 1.91816 -0.00001 -0.00001 0.00006 0.00005 1.91821 A34 1.92699 -0.00013 -0.00004 -0.00049 -0.00053 1.92647 A35 1.92859 0.00009 -0.00009 0.00031 0.00022 1.92881 A36 1.89820 0.00005 0.00018 0.00005 0.00024 1.89843 A37 1.89694 -0.00001 0.00004 0.00018 0.00021 1.89715 A38 1.89431 0.00000 -0.00008 -0.00010 -0.00018 1.89413 A39 1.98586 0.00000 0.00006 -0.00002 0.00004 1.98590 A40 2.15313 -0.00016 -0.00128 -0.00012 -0.00141 2.15172 A41 2.14411 0.00016 0.00124 0.00015 0.00139 2.14550 A42 1.92985 -0.00022 -0.00009 -0.00042 -0.00051 1.92934 A43 2.10558 0.00008 0.00052 0.00011 0.00063 2.10621 A44 2.24761 0.00014 -0.00043 0.00030 -0.00012 2.24748 A45 1.98826 0.00038 0.00040 0.00064 0.00104 1.98930 A46 2.08620 -0.00020 -0.00001 -0.00033 -0.00034 2.08586 A47 2.20869 -0.00018 -0.00040 -0.00032 -0.00071 2.20798 A48 2.11566 -0.00010 -0.00013 -0.00023 -0.00037 2.11530 A49 2.09211 -0.00011 -0.00010 -0.00018 -0.00028 2.09183 A50 2.07541 0.00021 0.00023 0.00041 0.00064 2.07605 A51 2.10855 -0.00013 -0.00014 -0.00025 -0.00038 2.10817 A52 2.09727 0.00019 -0.00012 0.00044 0.00032 2.09759 A53 2.07726 -0.00006 0.00025 -0.00019 0.00006 2.07733 A54 2.09028 -0.00014 -0.00010 -0.00029 -0.00039 2.08988 A55 2.10049 -0.00008 0.00001 -0.00033 -0.00032 2.10017 A56 2.09239 0.00022 0.00009 0.00062 0.00071 2.09310 A57 2.09439 -0.00019 -0.00016 -0.00034 -0.00050 2.09389 A58 2.09516 -0.00012 -0.00006 -0.00029 -0.00034 2.09481 A59 2.09363 0.00030 0.00021 0.00063 0.00085 2.09447 A60 2.09045 -0.00021 -0.00013 -0.00045 -0.00058 2.08987 A61 2.09219 0.00023 0.00010 0.00061 0.00072 2.09291 A62 2.10054 -0.00003 0.00003 -0.00017 -0.00014 2.10039 A63 2.10804 -0.00004 -0.00008 -0.00006 -0.00014 2.10790 A64 2.08155 0.00013 -0.00011 0.00037 0.00026 2.08181 A65 2.09357 -0.00009 0.00019 -0.00031 -0.00012 2.09345 A66 2.10289 0.00038 0.00006 0.00068 0.00074 2.10363 A67 2.13464 -0.00016 0.00013 -0.00028 -0.00015 2.13449 A68 2.04565 -0.00022 -0.00020 -0.00040 -0.00061 2.04504 A69 2.08871 0.00008 0.00019 0.00020 0.00039 2.08909 A70 2.09082 -0.00006 -0.00008 -0.00005 -0.00014 2.09068 A71 2.10366 -0.00002 -0.00011 -0.00014 -0.00025 2.10341 A72 2.06790 0.00009 0.00016 0.00005 0.00021 2.06811 A73 2.07430 0.00005 0.00008 0.00006 0.00014 2.07444 A74 2.14098 -0.00014 -0.00024 -0.00011 -0.00035 2.14063 A75 2.06221 0.00005 0.00014 0.00002 0.00016 2.06237 A76 2.10049 -0.00005 -0.00025 0.00002 -0.00023 2.10026 A77 2.12048 -0.00001 0.00012 -0.00004 0.00008 2.12055 A78 2.07805 -0.00003 -0.00008 -0.00007 -0.00015 2.07790 A79 2.12164 -0.00001 0.00013 -0.00006 0.00006 2.12170 A80 2.08350 0.00004 -0.00004 0.00013 0.00009 2.08359 A81 2.07405 -0.00018 0.00003 -0.00029 -0.00026 2.07379 A82 2.05822 -0.00007 -0.00025 -0.00008 -0.00033 2.05789 A83 2.15076 0.00026 0.00021 0.00037 0.00057 2.15133 A84 3.13980 0.00015 -0.00026 0.00369 0.00344 3.14323 A85 3.14387 -0.00016 -0.00084 -0.00215 -0.00299 3.14088 D1 0.00223 -0.00007 -0.00128 -0.00019 -0.00147 0.00077 D2 3.13049 -0.00002 -0.00047 0.00070 0.00023 3.13071 D3 0.00386 0.00007 0.00125 0.00028 0.00153 0.00539 D4 -3.12104 0.00004 0.00159 0.00018 0.00177 -3.11927 D5 1.25892 -0.00016 -0.00884 -0.00118 -0.01002 1.24891 D6 -0.83552 -0.00015 -0.00931 -0.00068 -0.00999 -0.84551 D7 -2.91854 -0.00004 -0.00855 -0.00148 -0.01003 -2.92857 D8 0.00741 -0.00004 -0.00021 -0.00037 -0.00057 0.00683 D9 3.07541 0.00002 -0.00012 -0.00004 -0.00016 3.07525 D10 -0.00898 0.00003 0.00010 0.00034 0.00044 -0.00854 D11 -3.14100 0.00006 0.00095 0.00077 0.00172 -3.13928 D12 -3.07122 -0.00000 0.00013 -0.00003 0.00010 -3.07112 D13 0.07995 0.00003 0.00098 0.00040 0.00137 0.08132 D14 -1.34710 0.00007 -0.00554 -0.00053 -0.00607 -1.35317 D15 2.79854 -0.00003 -0.00689 -0.00070 -0.00758 2.79096 D16 0.75091 -0.00001 -0.00655 -0.00062 -0.00717 0.74373 D17 1.70653 0.00009 -0.00550 -0.00020 -0.00570 1.70082 D18 -0.43101 -0.00002 -0.00685 -0.00036 -0.00722 -0.43823 D19 -2.47865 0.00000 -0.00651 -0.00029 -0.00681 -2.48546 D20 -0.00374 0.00004 0.00025 0.00030 0.00055 -0.00318 D21 3.13027 -0.00000 0.00019 -0.00019 0.00000 3.13027 D22 -0.00138 -0.00003 -0.00019 -0.00011 -0.00031 -0.00168 D23 -3.13524 0.00002 -0.00013 0.00038 0.00025 -3.13499 D24 0.00612 -0.00000 0.00005 -0.00013 -0.00009 0.00603 D25 3.13762 -0.00003 -0.00086 -0.00059 -0.00145 3.13617 D26 -0.00770 0.00005 0.00093 0.00005 0.00098 -0.00672 D27 -3.13603 0.00000 0.00015 -0.00083 -0.00068 -3.13672 D28 0.01086 0.00001 0.00007 0.00018 0.00025 0.01111 D29 -3.13887 -0.00002 -0.00071 -0.00013 -0.00084 -3.13971 D30 1.25904 -0.00015 -0.00867 0.00048 -0.00819 1.25085 D31 -2.91247 -0.00012 -0.00848 0.00025 -0.00823 -2.92071 D32 -0.80141 -0.00026 -0.00844 -0.00007 -0.00851 -0.80992 D33 -2.91927 0.00009 -0.00662 0.00112 -0.00550 -2.92477 D34 -0.80760 0.00012 -0.00643 0.00089 -0.00554 -0.81314 D35 1.30347 -0.00002 -0.00639 0.00057 -0.00582 1.29765 D36 -0.83396 0.00000 -0.00696 0.00066 -0.00631 -0.84026 D37 1.27772 0.00003 -0.00678 0.00043 -0.00635 1.27137 D38 -2.89440 -0.00011 -0.00674 0.00011 -0.00663 -2.90103 D39 -0.98215 -0.00016 -0.00046 -0.00072 -0.00118 -0.98333 D40 1.14126 0.00001 0.00004 -0.00021 -0.00017 1.14109 D41 -3.07817 -0.00004 -0.00025 -0.00025 -0.00051 -3.07868 D42 -3.08375 -0.00006 -0.00096 -0.00037 -0.00134 -3.08509 D43 -0.96034 0.00011 -0.00046 0.00014 -0.00032 -0.96067 D44 1.10341 0.00006 -0.00075 0.00009 -0.00066 1.10275 D45 1.07220 -0.00009 -0.00138 0.00044 -0.00094 1.07126 D46 -3.08758 0.00008 -0.00088 0.00095 0.00007 -3.08751 D47 -1.02382 0.00003 -0.00117 0.00090 -0.00027 -1.02409 D48 0.09268 -0.00006 -0.00459 -0.00010 -0.00469 0.08798 D49 -3.05381 -0.00015 -0.00575 -0.00098 -0.00673 -3.06054 D50 2.18034 -0.00009 -0.00431 -0.00009 -0.00440 2.17594 D51 -0.96615 -0.00018 -0.00547 -0.00096 -0.00644 -0.97258 D52 -1.99981 -0.00011 -0.00392 -0.00078 -0.00470 -2.00451 D53 1.13689 -0.00021 -0.00508 -0.00165 -0.00673 1.13016 D54 1.01593 0.00005 0.00081 0.00087 0.00169 1.01762 D55 3.10989 0.00003 0.00101 0.00067 0.00168 3.11157 D56 -1.07747 0.00001 0.00083 0.00042 0.00125 -1.07622 D57 -1.10947 0.00002 0.00067 0.00070 0.00138 -1.10810 D58 0.98448 -0.00000 0.00087 0.00050 0.00137 0.98585 D59 3.08031 -0.00002 0.00069 0.00025 0.00094 3.08125 D60 3.09140 0.00002 0.00085 0.00088 0.00172 3.09312 D61 -1.09783 -0.00000 0.00104 0.00067 0.00171 -1.09612 D62 0.99799 -0.00002 0.00086 0.00043 0.00129 0.99928 D63 2.30221 -0.00001 0.00309 -0.00072 0.00237 2.30458 D64 -0.85390 0.00005 0.00396 0.00024 0.00420 -0.84971 D65 -1.83990 -0.00010 0.00299 -0.00076 0.00223 -1.83766 D66 1.28717 -0.00004 0.00386 0.00020 0.00406 1.29124 D67 0.25112 -0.00007 0.00296 -0.00105 0.00191 0.25303 D68 -2.90500 -0.00002 0.00383 -0.00009 0.00374 -2.90126 D69 -0.00900 -0.00006 -0.00102 -0.00032 -0.00134 -0.01034 D70 3.14141 -0.00003 -0.00018 0.00002 -0.00017 3.14124 D71 3.11417 -0.00003 -0.00139 -0.00022 -0.00160 3.11257 D72 -0.01861 0.00001 -0.00055 0.00012 -0.00043 -0.01903 D73 2.92713 0.00009 -0.00716 0.00184 -0.00532 2.92180 D74 -0.21312 0.00007 -0.00744 0.00167 -0.00576 -0.21889 D75 -0.22373 0.00005 -0.00804 0.00149 -0.00655 -0.23028 D76 2.91921 0.00004 -0.00832 0.00132 -0.00699 2.91222 D77 3.13702 -0.00001 -0.00089 -0.00008 -0.00097 3.13605 D78 -0.02006 0.00001 -0.00126 0.00037 -0.00089 -0.02095 D79 -0.00591 0.00000 -0.00062 0.00009 -0.00053 -0.00644 D80 3.12020 0.00003 -0.00099 0.00054 -0.00045 3.11975 D81 -3.13986 0.00001 0.00081 -0.00001 0.00080 -3.13906 D82 -0.00514 0.00000 0.00063 -0.00005 0.00058 -0.00456 D83 0.00305 -0.00001 0.00054 -0.00018 0.00037 0.00341 D84 3.13777 -0.00001 0.00036 -0.00021 0.00015 3.13792 D85 0.00494 -0.00000 0.00023 0.00004 0.00027 0.00520 D86 3.13825 0.00002 0.00010 0.00026 0.00036 3.13860 D87 -3.12135 -0.00003 0.00060 -0.00041 0.00019 -3.12116 D88 0.01196 -0.00001 0.00047 -0.00020 0.00028 0.01224 D89 3.13733 0.00002 0.00027 0.00017 0.00045 3.13778 D90 -0.00106 0.00000 0.00024 -0.00008 0.00016 -0.00090 D91 0.00398 0.00000 0.00040 -0.00004 0.00036 0.00435 D92 -3.13441 -0.00001 0.00037 -0.00029 0.00008 -3.13434 D93 -3.14015 -0.00002 -0.00035 -0.00026 -0.00061 -3.14075 D94 0.00394 -0.00001 -0.00020 -0.00007 -0.00026 0.00368 D95 -0.00175 -0.00000 -0.00031 -0.00001 -0.00032 -0.00207 D96 -3.14085 0.00001 -0.00016 0.00019 0.00002 -3.14083 D97 0.00073 0.00001 -0.00008 0.00014 0.00005 0.00079 D98 -3.13394 0.00001 0.00010 0.00017 0.00027 -3.13367 D99 3.13982 -0.00000 -0.00023 -0.00006 -0.00029 3.13953 D100 0.00514 -0.00000 -0.00005 -0.00003 -0.00007 0.00507 D101 3.13426 -0.00001 -0.00053 -0.00034 -0.00086 3.13340 D102 -0.00908 -0.00002 -0.00065 0.00013 -0.00053 -0.00961 D103 -0.00268 0.00007 0.00057 0.00049 0.00107 -0.00161 D104 3.13716 0.00007 0.00045 0.00096 0.00141 3.13857 D105 0.02689 -0.00005 0.00103 0.00049 0.00152 0.02841 D106 -3.13367 -0.00000 0.00048 -0.00006 0.00042 -3.13326 D107 -3.11944 -0.00014 -0.00010 -0.00036 -0.00045 -3.11989 D108 0.00318 -0.00009 -0.00065 -0.00090 -0.00155 0.00163 D109 -3.14143 -0.00003 -0.00016 -0.00025 -0.00041 3.14134 D110 -0.00163 -0.00000 -0.00021 0.00028 0.00007 -0.00156 D111 0.00192 -0.00002 -0.00003 -0.00072 -0.00075 0.00117 D112 -3.14146 0.00001 -0.00008 -0.00018 -0.00027 3.14146 D113 -3.13788 -0.00003 -0.00018 -0.00014 -0.00032 -3.13820 D114 -0.00164 0.00003 0.00004 0.00047 0.00051 -0.00114 D115 0.00551 -0.00005 -0.00013 -0.00069 -0.00081 0.00470 D116 -3.14144 0.00000 0.00009 -0.00007 0.00002 -3.14142 D117 -0.00493 0.00004 0.00007 0.00029 0.00036 -0.00457 D118 3.13342 0.00007 0.00016 0.00055 0.00071 3.13414 D119 -3.14110 -0.00002 -0.00014 -0.00033 -0.00047 -3.14158 D120 -0.00275 0.00001 -0.00005 -0.00007 -0.00012 -0.00287 D121 3.12346 0.00008 -0.00022 -0.00003 -0.00025 3.12321 D122 0.00068 0.00004 0.00032 0.00051 0.00083 0.00152 D123 -0.01497 0.00005 -0.00031 -0.00029 -0.00060 -0.01556 D124 -3.13775 0.00001 0.00023 0.00026 0.00049 -3.13726 Item Value Threshold Converged? Maximum Force 0.001058 0.000002 NO RMS Force 0.000193 0.000001 NO Maximum Displacement 0.057620 0.000006 NO RMS Displacement 0.010108 0.000004 NO Predicted change in Energy=-1.513903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904386 8.094241 6.704389 2 9 0 -1.696708 11.031569 3.030960 3 9 0 2.326447 9.165926 -0.068790 4 8 0 1.179786 8.322219 4.498899 5 7 0 1.073937 11.293989 4.982707 6 7 0 2.358760 11.084448 5.335150 7 7 0 2.149762 13.032064 4.208719 8 7 0 -0.478525 7.328990 6.512224 9 7 0 3.576866 4.005904 12.023316 10 6 0 2.959422 12.154014 4.850376 11 6 0 0.970214 12.451017 4.309957 12 6 0 0.043337 10.318464 5.242146 13 6 0 0.064156 9.137463 4.242149 14 6 0 -1.256076 8.321578 4.396797 15 6 0 -1.259129 7.091914 3.487838 16 6 0 -1.427120 7.895820 5.824433 17 6 0 -2.171650 7.365445 8.069370 18 6 0 -0.876206 7.025388 7.794210 19 6 0 2.819684 4.517589 11.309908 20 6 0 0.070395 6.383040 8.710882 21 6 0 -0.195256 6.293644 10.081134 22 6 0 0.699681 5.680766 10.936334 23 6 0 1.889340 5.147777 10.429971 24 6 0 2.168460 5.235395 9.063470 25 6 0 1.263642 5.847925 8.216599 26 6 0 0.195027 9.630964 2.814036 27 6 0 1.224564 9.171613 1.999273 28 6 0 1.321871 9.625517 0.697218 29 6 0 0.428533 10.529249 0.153957 30 6 0 -0.600807 10.997553 0.958903 31 6 0 -0.695449 10.542463 2.258653 32 1 0 4.018892 12.308356 4.971058 33 1 0 0.030944 12.819914 3.932841 34 1 0 0.991670 7.857885 5.332831 35 1 0 -2.083117 8.977391 4.125730 36 1 0 -2.729314 7.215805 8.977496 37 1 0 -1.102015 6.718390 10.487626 38 1 0 0.488321 5.618303 11.993739 39 1 0 3.087494 4.822578 8.673787 40 1 0 1.472564 5.910957 7.159116 41 1 0 1.940886 8.465829 2.387970 42 1 0 0.539793 10.858658 -0.868101 43 1 0 -1.325309 11.709710 0.592854 44 1 0 -0.912183 10.834255 5.209275 45 1 0 0.195835 9.926575 6.244897 46 1 0 -0.406609 6.456700 3.720907 47 1 0 -2.172897 6.517835 3.629907 48 1 0 -1.196885 7.389922 2.442837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.855972 0.000000 3 F 8.624736 5.410624 0.000000 4 O 4.647217 4.215405 4.784397 0.000000 5 N 5.387915 3.399214 5.622726 3.012754 0.000000 6 N 6.206195 4.664645 5.734487 3.117563 1.348664 7 N 7.493656 4.492708 5.768476 4.817436 2.185718 8 N 2.550949 5.226113 7.385929 2.791053 4.524464 9 N 9.328029 12.571119 13.206377 8.999634 10.437960 10 C 7.369082 5.123446 5.790295 4.239492 2.076586 11 C 6.302961 3.280722 5.639558 4.138428 1.342410 12 C 3.971699 2.902692 5.894656 2.414317 1.442600 13 C 3.995395 2.855741 4.868569 1.405409 2.493730 14 C 2.844923 3.066548 5.786957 2.438001 3.821973 15 C 3.749364 3.990125 5.459624 2.912766 5.033415 16 C 1.730898 4.208217 7.101585 2.955472 4.302481 17 C 1.712080 6.249128 9.471233 4.989569 5.957749 18 C 2.538439 6.277839 8.755893 4.094869 5.470701 19 C 8.171183 11.461707 12.301426 7.972096 9.434018 20 C 3.975367 7.549370 9.482450 4.767805 6.246903 21 C 4.688703 8.625963 10.845734 6.096491 7.253154 22 C 6.059993 9.842190 11.657850 6.974836 8.191093 23 C 6.748439 10.110594 11.249914 6.764478 8.253090 24 C 6.282678 9.215549 9.943451 5.598327 7.386282 25 C 4.970430 7.907255 8.988123 4.466593 6.336691 26 C 5.206028 2.363771 3.615231 2.349751 2.870761 27 C 6.351934 3.613536 2.343302 2.640380 3.664430 28 C 7.502811 4.066344 1.344308 4.021388 4.605506 29 C 7.742465 3.611942 2.347412 4.930911 4.931349 30 C 6.837127 2.344265 3.602753 4.781161 4.368483 31 C 5.535139 1.355803 4.055083 3.669427 3.334065 32 H 8.288243 6.169460 6.175702 4.916578 3.114776 33 H 6.215273 2.645061 5.885067 4.676486 2.125677 34 H 4.137184 4.753762 5.715777 0.972849 3.454875 35 H 2.846738 2.359551 6.088826 3.348887 4.008494 36 H 2.443218 7.140562 10.545093 6.046739 6.859639 37 H 4.410714 8.634758 11.365857 6.606340 7.481645 38 H 6.754107 10.696224 12.707043 7.997619 9.039409 39 H 7.105275 9.658243 9.791656 5.772047 7.717359 40 H 4.912352 7.301138 7.972864 3.602313 5.820025 41 H 6.499708 4.497616 2.583498 2.248537 3.934812 42 H 8.766241 4.498279 2.587735 5.970579 5.891246 43 H 7.274336 2.557768 4.499326 5.745240 5.019962 44 H 3.702960 2.323675 6.413269 3.345339 2.051186 45 H 3.630420 3.890003 6.706768 2.567221 2.057671 46 H 4.221564 4.803104 5.401046 2.569452 5.213782 47 H 3.531653 4.578132 6.398191 3.905309 5.931580 48 H 4.644615 3.722540 4.677214 3.277978 5.181632 6 7 8 9 10 6 N 0.000000 7 N 2.259587 0.000000 8 N 4.851717 6.688727 0.000000 9 N 9.814333 12.023981 7.606658 0.000000 10 C 1.319004 1.355818 6.153217 10.873087 0.000000 11 C 2.201498 1.318787 5.760554 11.730749 2.082597 12 C 2.440608 3.587286 3.289740 9.915569 3.467893 13 C 3.201658 4.418007 2.952680 9.960853 4.225173 14 C 4.645535 5.815822 2.462690 10.007305 5.715219 15 C 5.695789 6.886624 3.132484 10.284196 6.728859 16 C 4.973895 6.464180 1.301608 8.865522 6.190538 17 C 6.467732 8.104924 2.300588 7.743749 7.721413 18 C 5.743514 7.621836 1.376159 6.843425 7.048476 19 C 8.890097 11.107293 6.465287 1.159352 10.003004 20 C 6.223778 8.294742 2.455653 5.377577 7.520248 21 C 7.211044 9.240707 3.726835 4.820243 8.465032 22 C 7.957737 10.070011 4.865960 3.502127 9.167784 23 C 7.837195 10.046580 5.070821 2.586574 9.020218 24 C 6.938876 9.184607 4.230666 3.500849 8.138985 25 C 6.076446 8.274065 2.851946 4.820285 7.346692 26 C 3.626345 4.163365 4.407874 11.308801 4.260791 27 C 4.009166 4.543206 5.163573 11.519518 4.475850 28 C 4.971322 4.961915 6.506133 12.843113 5.130652 29 C 5.556869 5.066341 7.175790 13.904953 5.576882 30 C 5.283761 4.718704 6.656777 13.738899 5.399647 31 C 4.368842 4.253951 5.335384 12.503117 4.761534 32 H 2.094409 2.144425 6.884478 10.902314 1.077433 33 H 3.224445 2.147210 6.087941 12.478627 3.140267 34 H 3.504233 5.420049 1.957593 8.141473 4.749899 35 H 5.062871 5.862126 3.314708 10.914346 6.003603 36 H 7.356737 8.965238 3.340124 7.703791 8.589572 37 H 7.588639 9.479515 4.070061 5.622086 8.821558 38 H 8.815559 10.877994 5.823079 3.484224 9.992472 39 H 7.133622 9.392115 4.865280 3.482210 8.269512 40 H 5.556726 7.737803 2.497205 5.631852 6.820322 41 H 3.964550 4.920290 4.914816 10.742776 4.550117 42 H 6.468381 5.752373 8.244072 14.912166 6.342990 43 H 6.037607 5.186446 7.412603 14.629949 6.056634 44 H 3.282912 3.899613 3.764654 10.639977 4.106081 45 H 2.616592 4.196179 2.696974 8.937329 3.813606 46 H 5.627531 7.071662 2.925323 9.529138 6.713066 47 H 6.655654 7.839361 3.440438 10.479450 7.719893 48 H 5.887072 6.793537 4.132755 11.226124 6.765183 11 12 13 14 15 11 C 0.000000 12 C 2.505166 0.000000 13 C 3.435866 1.547640 0.000000 14 C 4.692139 2.527972 1.559678 0.000000 15 C 5.862238 3.896747 2.550361 1.529147 0.000000 16 C 5.365693 2.893183 2.503838 1.499556 2.476724 17 C 7.061695 4.649697 4.773520 3.903877 4.679524 18 C 6.707216 4.266491 4.238194 3.656067 4.323875 19 C 10.740537 8.841719 8.881970 8.881062 9.189594 20 C 7.549712 5.245991 5.249425 4.912105 5.436020 21 C 8.519274 6.298563 6.499873 6.127767 6.726113 22 C 9.477255 7.373114 7.560738 7.318771 7.829965 23 C 9.572705 7.553626 7.585383 7.507719 7.866749 24 C 8.723353 6.704943 6.549761 6.559711 6.803139 25 C 7.677810 5.506562 5.296799 5.201809 5.502096 26 C 3.285026 2.528119 1.516634 2.515020 3.002558 27 C 4.019757 3.636865 2.525510 3.553062 3.565067 28 C 4.599891 4.771918 3.792965 4.693928 4.568181 29 C 4.610743 5.107100 4.333953 5.070840 5.077228 30 C 3.976208 4.384319 3.831685 4.405603 4.699247 31 C 3.259580 3.081755 2.546621 3.133416 3.706065 32 H 3.122794 4.454008 5.121114 6.636976 7.567609 33 H 1.077280 2.823417 3.695567 4.701776 5.888319 34 H 4.705698 2.638562 1.920206 2.478615 3.009453 35 H 4.628482 2.750758 2.156376 1.089754 2.154271 36 H 7.929683 5.591684 5.824067 4.937202 5.684464 37 H 8.678752 6.464320 6.798372 6.300170 7.011507 38 H 10.293624 8.238539 8.523588 8.250099 8.807693 39 H 9.039854 7.158758 6.884637 7.028673 7.137022 40 H 7.151394 5.014337 4.571942 4.570227 4.726001 41 H 4.529675 3.896058 2.722349 3.778460 3.652047 42 H 5.434441 6.154137 5.413261 6.114007 6.033133 43 H 4.431232 5.042289 4.675940 5.094528 5.450629 44 H 2.639339 1.086343 2.183500 2.663067 4.133864 45 H 3.273601 1.087356 2.156626 2.845967 4.213501 46 H 6.178548 4.174906 2.771246 2.157822 1.088397 47 H 6.748649 4.685700 3.498813 2.163832 1.088449 48 H 5.813530 4.236819 2.807427 2.165513 1.088445 16 17 18 19 20 16 C 0.000000 17 C 2.423915 0.000000 18 C 2.222877 1.367306 0.000000 19 C 7.716102 6.597332 5.684082 0.000000 20 C 3.586452 2.530498 1.465930 4.218227 0.000000 21 C 4.712107 3.016966 2.495828 3.708655 1.398625 22 C 5.963328 4.393423 3.763558 2.446825 2.416987 23 C 6.305682 5.194433 4.256865 1.427223 2.791004 24 C 5.522447 4.935778 3.753011 2.446594 2.417289 25 C 4.142044 3.758427 2.478665 3.709397 1.398035 26 C 3.834655 6.192921 5.721775 10.257450 6.733301 27 C 4.826066 7.186277 6.526930 10.530540 7.358935 28 C 6.069361 8.465297 7.871437 11.872808 8.734911 29 C 6.521709 8.912035 8.506048 12.896236 9.515265 30 C 5.828973 8.137475 7.910460 12.681995 9.046404 31 C 4.500539 6.785060 6.560860 11.427182 7.714828 32 H 7.061003 8.506157 7.735756 10.115096 8.042778 33 H 5.472730 7.191211 7.022082 11.451061 8.016519 34 H 2.468533 4.211619 3.200063 7.086936 3.799361 35 H 2.117951 4.261279 4.327204 9.774441 5.691387 36 H 3.478496 1.076139 2.206906 6.596355 2.933079 37 H 4.820519 2.722272 2.720244 4.571585 2.154953 38 H 6.849550 5.052586 4.634422 2.667292 3.396562 39 H 6.159981 5.872826 4.619193 2.667185 3.396955 40 H 3.758886 4.027951 2.676195 4.580970 2.144043 41 H 4.845374 7.099443 6.264049 9.796013 6.914908 42 H 7.578731 9.971602 9.577821 13.918009 10.583402 43 H 6.474994 8.688338 8.602564 13.555915 9.809372 44 H 3.045978 4.668945 4.603331 9.541742 5.748046 45 H 2.633389 3.936124 3.459267 7.861046 4.318964 46 H 2.745420 4.780201 4.139533 8.471249 5.013263 47 H 2.696473 4.519654 4.390949 9.375994 5.555792 48 H 3.426971 5.710397 5.373353 10.149290 6.473654 21 22 23 24 25 21 C 0.000000 22 C 1.381267 0.000000 23 C 2.404213 1.398488 0.000000 24 C 2.782568 2.421422 1.397465 0.000000 25 C 2.409054 2.782616 2.404314 1.382418 0.000000 26 C 8.006294 9.046019 8.998452 7.891191 6.681393 27 C 8.695692 9.608983 9.365354 8.141722 7.050075 28 C 10.072782 10.990345 10.728405 9.485993 8.415146 29 C 10.811027 11.825437 11.691479 10.508647 9.360470 30 C 10.271627 11.380186 11.407096 10.322564 9.092249 31 C 8.915933 10.044134 10.126905 9.092441 7.834146 32 H 8.946993 9.514548 9.252493 8.378467 7.737060 33 H 8.969106 10.023151 10.223895 9.403046 8.275189 34 H 5.138290 6.018667 5.842203 4.709560 3.525624 35 H 6.799510 8.062011 8.377936 7.513968 6.142439 36 H 2.913734 4.236909 5.264826 5.283712 4.288795 37 H 1.080674 2.126995 3.379105 3.863094 3.392876 38 H 2.140426 1.080130 2.151655 3.399406 3.862724 39 H 3.862785 3.399596 2.150700 1.080229 2.141680 40 H 3.386187 3.862346 3.384471 2.137106 1.079765 41 H 8.274434 9.075885 8.699765 7.419555 6.425339 42 H 11.885512 12.891114 12.731138 11.528650 10.400153 43 H 10.983544 12.142336 12.254053 11.219382 9.959150 44 H 6.698219 7.871198 8.212201 7.462736 6.216245 45 H 5.297910 6.347467 6.574170 5.817454 4.654374 46 H 6.365826 7.340868 7.210840 6.055209 4.834417 47 H 6.751270 7.895331 8.038638 7.072174 5.770296 48 H 7.781302 8.868916 8.851346 7.733067 6.462838 26 27 28 29 30 26 C 0.000000 27 C 1.390966 0.000000 28 C 2.398067 1.382334 0.000000 29 C 2.817350 2.425291 1.381997 0.000000 30 C 2.437711 2.783596 2.376479 1.388088 0.000000 31 C 1.390046 2.373385 2.710803 2.386054 1.380367 32 H 5.142287 5.145768 5.721647 6.265809 6.257572 33 H 3.383497 4.298082 4.726513 4.436799 3.544632 34 H 3.181631 3.590644 4.972169 5.854404 5.614690 35 H 2.708808 3.937041 4.875317 4.948902 4.038204 36 H 7.236920 8.255539 9.527950 9.940108 9.117565 37 H 8.309597 9.136925 10.496605 11.119800 10.457486 38 H 10.022695 10.632845 12.015156 12.818011 12.324372 39 H 8.113176 8.181305 9.476883 10.593568 10.547669 40 H 5.860910 6.108793 7.454984 8.455227 8.283415 41 H 2.141750 1.078116 2.141658 3.396429 3.861614 42 H 3.896694 3.396597 2.140679 1.079579 2.158287 43 H 3.400920 3.862875 3.370803 2.159185 1.079844 44 H 2.900172 4.199306 5.177906 5.238968 4.264889 45 H 3.443573 4.433234 5.668804 6.125105 5.451914 46 H 3.355642 3.604927 4.708688 5.477796 5.318433 47 H 3.995533 4.609147 5.520123 5.911100 5.447348 48 H 2.664109 3.038846 3.793311 4.211452 3.946184 31 32 33 34 35 31 C 0.000000 32 H 5.718437 0.000000 33 H 2.918447 4.152507 0.000000 34 H 4.416322 5.394594 5.244492 0.000000 35 H 2.803757 7.003172 4.389925 3.487793 0.000000 36 H 7.768276 9.355421 8.029546 5.248007 5.201960 37 H 9.083217 9.375710 9.026484 5.679250 6.821977 38 H 10.973630 10.321811 10.818987 7.045338 8.933159 39 H 9.390510 8.403248 9.786545 4.976701 8.042543 40 H 7.082772 7.224825 7.760207 2.712398 5.589929 41 H 3.358481 5.074983 4.999256 3.153222 4.412947 42 H 3.376743 6.949930 5.210997 6.903651 5.946190 43 H 2.129337 6.934517 3.771934 6.532406 4.530018 44 H 2.972925 5.152205 2.541970 3.535351 2.448081 45 H 4.130841 4.680952 3.707318 2.396809 3.253527 46 H 4.349146 7.442433 6.381760 2.552803 3.054250 47 H 4.501202 8.582952 6.683179 3.835383 2.510640 48 H 3.197479 7.601790 5.763027 3.655247 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.275087 0.000000 38 H 4.690726 2.451068 0.000000 39 H 6.297224 4.943288 4.290799 0.000000 40 H 4.760768 4.284785 4.942465 2.467144 0.000000 41 H 8.172832 8.827073 10.123692 7.355235 5.432359 42 H 10.995146 12.197947 13.888517 11.574657 9.475548 43 H 9.616062 11.084659 13.052765 11.498126 9.196164 44 H 5.531242 6.696072 8.671593 8.008778 5.807561 45 H 4.834446 5.475182 7.189989 6.349172 4.311730 46 H 5.796804 6.807390 8.363227 6.277749 3.956059 47 H 5.421574 6.943725 8.822977 7.482401 5.110087 48 H 6.714196 8.073326 9.858919 7.985731 5.617525 41 42 43 44 45 41 H 0.000000 42 H 4.276762 0.000000 43 H 4.940975 2.517396 0.000000 44 H 4.659314 6.248466 4.716825 0.000000 45 H 4.478265 7.182049 6.118745 1.767513 0.000000 46 H 3.365123 6.428990 6.182463 4.651219 4.332839 47 H 4.718082 6.814214 6.074345 4.766055 4.905972 48 H 3.317559 5.100048 4.701010 4.426925 4.778068 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768871 1.766995 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386972 0.0703779 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5345621182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4947121525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.008863 -0.000259 -0.001160 Rot= 1.000000 -0.000039 0.000079 -0.000229 Ang= -0.03 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1210 314. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2407 1379. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55989528 A.U. after 9 cycles NFock= 9 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 -0.000029413 0.000015027 0.000122329 2 9 0.000014651 0.000011676 -0.000025250 3 9 -0.000090649 0.000045610 0.000064412 4 8 -0.000131432 -0.000044010 -0.000042600 5 7 -0.000183760 -0.000248177 -0.000010960 6 7 -0.000043920 0.000201623 -0.000105064 7 7 -0.000111643 -0.000127301 0.000040316 8 7 0.000074115 -0.000083019 -0.000077493 9 7 0.000032830 -0.000075361 0.000129308 10 6 0.000342577 -0.000037460 0.000084566 11 6 0.000004669 0.000128537 -0.000094496 12 6 -0.000010643 0.000187909 0.000038860 13 6 0.000309915 -0.000159434 0.000118326 14 6 -0.000267195 -0.000045312 0.000007492 15 6 0.000011755 0.000015457 -0.000031310 16 6 0.000102179 -0.000036931 0.000036510 17 6 0.000004391 0.000046146 0.000063660 18 6 -0.000105265 0.000063062 -0.000032874 19 6 -0.000077387 0.000132111 -0.000275377 20 6 -0.000088981 0.000067905 -0.000034668 21 6 -0.000059425 -0.000026017 0.000164394 22 6 -0.000193656 0.000094499 0.000074991 23 6 0.000076501 -0.000076619 0.000058721 24 6 0.000045262 -0.000008437 -0.000140246 25 6 0.000216847 -0.000054075 -0.000028600 26 6 -0.000009463 0.000132374 0.000054367 27 6 0.000001928 0.000031838 -0.000005099 28 6 0.000215827 -0.000130931 -0.000195801 29 6 -0.000119577 0.000094936 0.000097461 30 6 0.000000522 0.000050336 -0.000047587 31 6 0.000011711 -0.000118030 -0.000054672 32 1 0.000029238 -0.000003045 0.000004037 33 1 0.000027811 0.000010867 0.000081531 34 1 0.000007676 0.000106225 -0.000051143 35 1 0.000007010 -0.000122163 0.000025125 36 1 -0.000035280 0.000017737 0.000008170 37 1 0.000024769 -0.000061240 0.000040707 38 1 -0.000053421 0.000017801 0.000008086 39 1 0.000016868 -0.000006376 -0.000058299 40 1 0.000027604 -0.000030413 0.000023971 41 1 -0.000017887 -0.000008058 0.000008305 42 1 0.000009780 -0.000002863 -0.000025645 43 1 0.000008021 -0.000005413 -0.000002706 44 1 0.000010383 -0.000076725 0.000029377 45 1 -0.000046635 0.000041130 -0.000007207 46 1 -0.000001059 0.000001887 0.000009048 47 1 0.000045230 0.000069167 0.000000396 48 1 -0.000003380 0.000003549 -0.000047367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342577 RMS 0.000093035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220881 RMS 0.000059331 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= -1.82D-05 DEPred=-1.51D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 3.5676D-01 1.1815D-01 Trust test= 1.21D+00 RLast= 3.94D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00276 0.00311 0.00386 0.00756 0.01002 Eigenvalues --- 0.01053 0.01232 0.01338 0.01639 0.01733 Eigenvalues --- 0.01742 0.01815 0.01847 0.01975 0.02059 Eigenvalues --- 0.02116 0.02123 0.02184 0.02192 0.02222 Eigenvalues --- 0.02226 0.02227 0.02243 0.02256 0.02262 Eigenvalues --- 0.02265 0.02281 0.02292 0.02297 0.02300 Eigenvalues --- 0.02316 0.02317 0.02388 0.02492 0.02545 Eigenvalues --- 0.02579 0.02702 0.03684 0.04503 0.04977 Eigenvalues --- 0.05071 0.05442 0.05590 0.05637 0.05696 Eigenvalues --- 0.05943 0.07083 0.08063 0.09613 0.12805 Eigenvalues --- 0.15794 0.15849 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16020 0.16054 0.16155 0.17235 Eigenvalues --- 0.18824 0.19189 0.21081 0.21996 0.22381 Eigenvalues --- 0.22503 0.22953 0.23373 0.23532 0.23729 Eigenvalues --- 0.23942 0.24472 0.24578 0.24871 0.24997 Eigenvalues --- 0.24998 0.25000 0.25031 0.25614 0.25829 Eigenvalues --- 0.26733 0.28688 0.29513 0.30214 0.30876 Eigenvalues --- 0.31142 0.33505 0.34856 0.34935 0.34979 Eigenvalues --- 0.35042 0.35097 0.35233 0.35320 0.35837 Eigenvalues --- 0.35948 0.35950 0.35995 0.36009 0.36039 Eigenvalues --- 0.36219 0.36274 0.36355 0.36476 0.37538 Eigenvalues --- 0.38966 0.39594 0.41335 0.42178 0.42919 Eigenvalues --- 0.43524 0.44064 0.44635 0.46076 0.46742 Eigenvalues --- 0.47176 0.47313 0.47473 0.47812 0.47955 Eigenvalues --- 0.48410 0.48855 0.49097 0.50116 0.52791 Eigenvalues --- 0.53105 0.53765 0.54542 0.56535 0.60261 Eigenvalues --- 0.64321 0.67198 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.30914395D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.26246 0.51594 0.40494 0.06036 -0.27514 RFO-DIIS coefs: 0.04259 -0.02636 0.01519 Iteration 1 RMS(Cart)= 0.00660033 RMS(Int)= 0.00001317 Iteration 2 RMS(Cart)= 0.00002177 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 3.27092 0.00012 -0.00067 0.00082 0.00015 3.27107 R2 3.23536 -0.00007 0.00062 -0.00071 -0.00009 3.23527 R3 2.56210 -0.00002 0.00065 -0.00053 0.00012 2.56221 R4 2.54037 -0.00012 -0.00057 0.00018 -0.00040 2.53997 R5 2.65584 -0.00015 -0.00047 -0.00005 -0.00052 2.65532 R6 1.83842 -0.00010 -0.00020 -0.00001 -0.00021 1.83821 R7 2.54860 0.00010 -0.00068 0.00081 0.00012 2.54873 R8 2.53679 0.00006 0.00076 -0.00052 0.00024 2.53703 R9 2.72612 -0.00002 -0.00077 0.00044 -0.00033 2.72579 R10 2.49256 -0.00004 0.00004 -0.00006 -0.00001 2.49254 R11 2.56212 0.00006 -0.00037 0.00036 -0.00001 2.56211 R12 2.49215 0.00004 -0.00115 0.00103 -0.00012 2.49203 R13 2.45968 -0.00002 -0.00007 0.00006 -0.00001 2.45967 R14 2.60056 0.00006 -0.00036 0.00042 0.00006 2.60062 R15 2.19086 0.00014 -0.00034 0.00037 0.00002 2.19088 R16 2.03605 0.00002 -0.00026 0.00031 0.00005 2.03610 R17 2.03576 -0.00004 0.00005 -0.00012 -0.00008 2.03568 R18 2.92462 0.00011 -0.00034 0.00049 0.00015 2.92476 R19 2.05289 -0.00004 0.00038 -0.00038 0.00000 2.05289 R20 2.05480 -0.00003 0.00045 -0.00044 0.00001 2.05481 R21 2.94736 0.00020 -0.00168 0.00244 0.00076 2.94813 R22 2.86602 0.00016 -0.00069 0.00113 0.00044 2.86646 R23 2.88967 -0.00002 0.00004 -0.00011 -0.00007 2.88960 R24 2.83375 0.00009 -0.00101 0.00123 0.00023 2.83398 R25 2.05934 -0.00009 0.00050 -0.00071 -0.00021 2.05913 R26 2.05677 0.00000 -0.00004 0.00004 -0.00000 2.05677 R27 2.05687 -0.00008 0.00040 -0.00056 -0.00016 2.05671 R28 2.05686 0.00005 -0.00021 0.00033 0.00012 2.05698 R29 2.58383 0.00000 0.00018 -0.00013 0.00005 2.58388 R30 2.03361 0.00002 -0.00019 0.00022 0.00002 2.03363 R31 2.77021 -0.00002 0.00027 -0.00027 -0.00000 2.77020 R32 2.69706 -0.00014 0.00075 -0.00096 -0.00021 2.69685 R33 2.64302 0.00015 -0.00065 0.00088 0.00023 2.64325 R34 2.64190 0.00022 -0.00092 0.00126 0.00034 2.64224 R35 2.61022 -0.00013 0.00030 -0.00057 -0.00027 2.60995 R36 2.04218 -0.00003 0.00019 -0.00024 -0.00005 2.04213 R37 2.64276 0.00022 -0.00090 0.00125 0.00035 2.64311 R38 2.04115 0.00002 -0.00002 0.00009 0.00006 2.04121 R39 2.64083 0.00010 -0.00061 0.00071 0.00010 2.64093 R40 2.61239 -0.00013 0.00043 -0.00065 -0.00022 2.61217 R41 2.04134 0.00004 -0.00012 0.00023 0.00011 2.04145 R42 2.04046 -0.00002 0.00006 -0.00012 -0.00006 2.04040 R43 2.62854 0.00008 -0.00052 0.00059 0.00008 2.62862 R44 2.62681 0.00000 0.00018 -0.00013 0.00005 2.62686 R45 2.61223 0.00010 -0.00022 0.00045 0.00023 2.61246 R46 2.03734 -0.00000 0.00003 -0.00006 -0.00003 2.03732 R47 2.61160 0.00009 -0.00037 0.00047 0.00010 2.61170 R48 2.62311 -0.00006 0.00025 -0.00031 -0.00006 2.62305 R49 2.04011 0.00002 -0.00012 0.00017 0.00005 2.04016 R50 2.60852 0.00002 -0.00024 0.00021 -0.00003 2.60848 R51 2.04061 -0.00001 0.00008 -0.00008 -0.00000 2.04061 A1 1.56205 0.00004 -0.00053 0.00070 0.00018 1.56222 A2 1.85456 -0.00007 0.00174 -0.00197 -0.00024 1.85432 A3 1.91610 -0.00013 0.00103 -0.00153 -0.00049 1.91561 A4 2.12766 -0.00004 -0.00063 0.00079 0.00017 2.12783 A5 2.23670 0.00017 -0.00042 0.00083 0.00041 2.23711 A6 1.78421 0.00022 -0.00237 0.00318 0.00081 1.78503 A7 1.78489 0.00016 -0.00158 0.00227 0.00068 1.78557 A8 1.95814 -0.00007 0.00055 -0.00063 -0.00008 1.95805 A9 2.01212 -0.00022 0.00263 -0.00351 -0.00088 2.01124 A10 2.12092 0.00011 -0.00141 0.00181 0.00040 2.12132 A11 2.15012 0.00011 -0.00122 0.00169 0.00048 2.15060 A12 1.92742 -0.00003 0.00029 -0.00040 -0.00012 1.92730 A13 2.13880 0.00000 0.00084 -0.00068 0.00017 2.13897 A14 2.21691 0.00003 -0.00111 0.00105 -0.00006 2.21685 A15 1.97166 -0.00006 0.00142 -0.00156 -0.00013 1.97153 A16 1.87744 0.00009 -0.00094 0.00164 0.00070 1.87814 A17 1.88533 -0.00002 0.00009 -0.00006 0.00003 1.88536 A18 1.93328 0.00000 -0.00050 0.00024 -0.00026 1.93302 A19 1.89542 0.00002 -0.00091 0.00077 -0.00014 1.89529 A20 1.89904 -0.00004 0.00087 -0.00107 -0.00020 1.89884 A21 1.91271 0.00001 -0.00026 0.00048 0.00022 1.91293 A22 1.92878 -0.00003 -0.00141 0.00105 -0.00036 1.92842 A23 1.86740 -0.00001 -0.00016 0.00009 -0.00007 1.86734 A24 1.90047 0.00000 -0.00018 0.00034 0.00015 1.90062 A25 1.94044 -0.00001 0.00162 -0.00211 -0.00049 1.93995 A26 1.91413 0.00003 0.00037 0.00016 0.00053 1.91466 A27 1.94272 -0.00010 0.00039 -0.00104 -0.00065 1.94207 A28 1.91715 -0.00005 -0.00226 0.00210 -0.00016 1.91699 A29 1.87857 0.00009 0.00021 0.00048 0.00069 1.87926 A30 1.91492 0.00013 -0.00105 0.00148 0.00043 1.91534 A31 1.91194 -0.00003 0.00153 -0.00171 -0.00018 1.91176 A32 1.89770 -0.00004 0.00125 -0.00137 -0.00011 1.89759 A33 1.91821 -0.00001 -0.00051 0.00034 -0.00018 1.91804 A34 1.92647 -0.00004 0.00100 -0.00111 -0.00011 1.92636 A35 1.92881 0.00003 -0.00036 0.00053 0.00017 1.92898 A36 1.89843 0.00002 -0.00004 0.00013 0.00009 1.89852 A37 1.89715 -0.00000 -0.00049 0.00041 -0.00008 1.89707 A38 1.89413 0.00000 0.00039 -0.00029 0.00010 1.89423 A39 1.98590 -0.00001 0.00030 -0.00040 -0.00010 1.98579 A40 2.15172 -0.00002 0.00107 -0.00073 0.00033 2.15206 A41 2.14550 0.00004 -0.00133 0.00112 -0.00021 2.14529 A42 1.92934 -0.00006 0.00062 -0.00085 -0.00023 1.92911 A43 2.10621 -0.00000 -0.00032 0.00011 -0.00021 2.10600 A44 2.24748 0.00006 -0.00029 0.00074 0.00045 2.24793 A45 1.98930 0.00010 -0.00093 0.00117 0.00024 1.98954 A46 2.08586 -0.00008 0.00019 -0.00057 -0.00038 2.08548 A47 2.20798 -0.00002 0.00076 -0.00061 0.00015 2.20813 A48 2.11530 -0.00001 0.00061 -0.00050 0.00011 2.11541 A49 2.09183 -0.00004 0.00019 -0.00031 -0.00012 2.09171 A50 2.07605 0.00005 -0.00080 0.00081 0.00001 2.07606 A51 2.10817 -0.00004 0.00046 -0.00052 -0.00006 2.10810 A52 2.09759 0.00008 -0.00057 0.00107 0.00050 2.09809 A53 2.07733 -0.00004 0.00011 -0.00053 -0.00042 2.07690 A54 2.08988 -0.00004 0.00066 -0.00065 0.00001 2.08989 A55 2.10017 -0.00004 0.00063 -0.00080 -0.00017 2.10000 A56 2.09310 0.00007 -0.00129 0.00145 0.00017 2.09327 A57 2.09389 -0.00003 0.00064 -0.00064 0.00001 2.09390 A58 2.09481 -0.00007 0.00072 -0.00083 -0.00011 2.09471 A59 2.09447 0.00010 -0.00137 0.00146 0.00010 2.09457 A60 2.08987 -0.00007 0.00097 -0.00108 -0.00011 2.08977 A61 2.09291 0.00008 -0.00125 0.00146 0.00021 2.09312 A62 2.10039 -0.00001 0.00028 -0.00038 -0.00010 2.10029 A63 2.10790 0.00001 0.00008 -0.00002 0.00006 2.10796 A64 2.08181 0.00004 -0.00066 0.00086 0.00020 2.08201 A65 2.09345 -0.00005 0.00058 -0.00084 -0.00026 2.09319 A66 2.10363 0.00002 -0.00123 0.00114 -0.00009 2.10354 A67 2.13449 0.00006 0.00056 -0.00033 0.00023 2.13472 A68 2.04504 -0.00008 0.00068 -0.00081 -0.00014 2.04491 A69 2.08909 0.00005 -0.00026 0.00045 0.00019 2.08928 A70 2.09068 -0.00004 -0.00017 -0.00016 -0.00034 2.09035 A71 2.10341 -0.00001 0.00044 -0.00029 0.00015 2.10355 A72 2.06811 0.00004 0.00013 0.00010 0.00023 2.06834 A73 2.07444 0.00003 -0.00017 0.00024 0.00006 2.07451 A74 2.14063 -0.00007 0.00004 -0.00034 -0.00030 2.14033 A75 2.06237 0.00003 0.00007 0.00012 0.00019 2.06255 A76 2.10026 -0.00003 -0.00026 0.00001 -0.00025 2.10001 A77 2.12055 -0.00000 0.00019 -0.00013 0.00006 2.12062 A78 2.07790 -0.00000 0.00013 -0.00016 -0.00003 2.07786 A79 2.12170 -0.00001 0.00017 -0.00015 0.00002 2.12172 A80 2.08359 0.00001 -0.00030 0.00031 0.00001 2.08360 A81 2.07379 -0.00001 0.00065 -0.00056 0.00009 2.07388 A82 2.05789 -0.00006 0.00004 -0.00024 -0.00020 2.05770 A83 2.15133 0.00007 -0.00066 0.00075 0.00009 2.15142 A84 3.14323 -0.00015 -0.00472 -0.00431 -0.00903 3.13420 A85 3.14088 0.00004 0.00123 0.00208 0.00331 3.14419 D1 0.00077 -0.00000 -0.00117 0.00128 0.00011 0.00087 D2 3.13071 0.00002 0.00128 0.00079 0.00208 3.13279 D3 0.00539 0.00001 0.00052 -0.00064 -0.00012 0.00527 D4 -3.11927 -0.00000 -0.00018 -0.00049 -0.00067 -3.11994 D5 1.24891 -0.00003 0.00204 -0.00292 -0.00087 1.24803 D6 -0.84551 -0.00003 0.00332 -0.00430 -0.00098 -0.84649 D7 -2.92857 -0.00004 0.00375 -0.00513 -0.00138 -2.92995 D8 0.00683 -0.00002 0.00053 -0.00115 -0.00062 0.00621 D9 3.07525 0.00002 0.00038 0.00019 0.00058 3.07583 D10 -0.00854 0.00001 -0.00033 0.00093 0.00060 -0.00794 D11 -3.13928 0.00005 -0.00181 0.00328 0.00147 -3.13781 D12 -3.07112 -0.00001 -0.00017 -0.00051 -0.00068 -3.07180 D13 0.08132 0.00003 -0.00165 0.00185 0.00020 0.08152 D14 -1.35317 0.00004 0.00427 -0.00049 0.00378 -1.34939 D15 2.79096 0.00001 0.00464 -0.00094 0.00370 2.79465 D16 0.74373 0.00001 0.00407 -0.00053 0.00355 0.74728 D17 1.70082 0.00006 0.00415 0.00101 0.00517 1.70599 D18 -0.43823 0.00003 0.00452 0.00056 0.00508 -0.43314 D19 -2.48546 0.00003 0.00396 0.00097 0.00494 -2.48052 D20 -0.00318 0.00001 -0.00059 0.00106 0.00047 -0.00271 D21 3.13027 0.00000 0.00011 -0.00008 0.00004 3.13031 D22 -0.00168 -0.00001 0.00041 -0.00055 -0.00014 -0.00182 D23 -3.13499 0.00001 -0.00031 0.00061 0.00031 -3.13468 D24 0.00603 -0.00000 -0.00004 -0.00023 -0.00028 0.00576 D25 3.13617 -0.00004 0.00154 -0.00273 -0.00120 3.13497 D26 -0.00672 0.00000 0.00147 -0.00154 -0.00007 -0.00679 D27 -3.13672 -0.00003 -0.00100 -0.00105 -0.00203 -3.13875 D28 0.01111 0.00001 -0.00108 0.00105 -0.00002 0.01109 D29 -3.13971 0.00001 -0.00023 0.00083 0.00060 -3.13911 D30 1.25085 -0.00006 -0.00291 -0.00333 -0.00624 1.24461 D31 -2.92071 -0.00009 -0.00491 -0.00154 -0.00645 -2.92716 D32 -0.80992 -0.00005 -0.00354 -0.00246 -0.00600 -0.81592 D33 -2.92477 0.00002 -0.00349 -0.00212 -0.00562 -2.93039 D34 -0.81314 -0.00001 -0.00549 -0.00033 -0.00582 -0.81896 D35 1.29765 0.00003 -0.00413 -0.00125 -0.00537 1.29227 D36 -0.84026 -0.00001 -0.00330 -0.00281 -0.00611 -0.84637 D37 1.27137 -0.00004 -0.00530 -0.00102 -0.00632 1.26505 D38 -2.90103 -0.00000 -0.00393 -0.00193 -0.00586 -2.90689 D39 -0.98333 -0.00003 0.00410 -0.00275 0.00134 -0.98199 D40 1.14109 0.00004 0.00149 -0.00014 0.00134 1.14243 D41 -3.07868 0.00001 0.00186 -0.00034 0.00152 -3.07716 D42 -3.08509 -0.00003 0.00540 -0.00420 0.00120 -3.08389 D43 -0.96067 0.00004 0.00279 -0.00159 0.00120 -0.95947 D44 1.10275 0.00002 0.00316 -0.00179 0.00137 1.10412 D45 1.07126 -0.00004 0.00329 -0.00192 0.00137 1.07263 D46 -3.08751 0.00003 0.00068 0.00069 0.00137 -3.08614 D47 -1.02409 0.00001 0.00105 0.00050 0.00155 -1.02254 D48 0.08798 -0.00002 -0.00452 0.00500 0.00048 0.08846 D49 -3.06054 -0.00004 -0.00323 0.00402 0.00079 -3.05975 D50 2.17594 -0.00002 -0.00401 0.00443 0.00042 2.17636 D51 -0.97258 -0.00004 -0.00272 0.00345 0.00074 -0.97185 D52 -2.00451 -0.00000 -0.00295 0.00360 0.00065 -2.00386 D53 1.13016 -0.00002 -0.00166 0.00262 0.00096 1.13112 D54 1.01762 -0.00001 -0.00410 0.00427 0.00017 1.01779 D55 3.11157 -0.00002 -0.00384 0.00394 0.00010 3.11167 D56 -1.07622 -0.00002 -0.00294 0.00321 0.00027 -1.07595 D57 -1.10810 0.00002 -0.00079 0.00130 0.00051 -1.10759 D58 0.98585 0.00002 -0.00053 0.00097 0.00044 0.98629 D59 3.08125 0.00001 0.00037 0.00024 0.00061 3.08186 D60 3.09312 0.00001 -0.00261 0.00311 0.00050 3.09362 D61 -1.09612 0.00001 -0.00236 0.00279 0.00043 -1.09569 D62 0.99928 0.00000 -0.00145 0.00205 0.00060 0.99988 D63 2.30458 0.00001 -0.00195 -0.00315 -0.00509 2.29948 D64 -0.84971 0.00004 0.00075 -0.00369 -0.00295 -0.85266 D65 -1.83766 -0.00006 -0.00364 -0.00209 -0.00573 -1.84339 D66 1.29124 -0.00003 -0.00095 -0.00263 -0.00358 1.28765 D67 0.25303 -0.00004 -0.00165 -0.00412 -0.00577 0.24726 D68 -2.90126 -0.00001 0.00104 -0.00466 -0.00362 -2.90488 D69 -0.01034 -0.00001 0.00018 -0.00008 0.00011 -0.01024 D70 3.14124 -0.00001 -0.00073 0.00016 -0.00057 3.14068 D71 3.11257 0.00000 0.00096 -0.00025 0.00071 3.11327 D72 -0.01903 0.00000 0.00004 -0.00001 0.00003 -0.01900 D73 2.92180 0.00007 0.00312 0.00671 0.00983 2.93163 D74 -0.21889 0.00007 0.00347 0.00659 0.01006 -0.20882 D75 -0.23028 0.00007 0.00407 0.00647 0.01054 -0.21974 D76 2.91222 0.00008 0.00443 0.00635 0.01077 2.92299 D77 3.13605 0.00001 0.00058 0.00026 0.00084 3.13689 D78 -0.02095 0.00002 0.00008 0.00143 0.00151 -0.01944 D79 -0.00644 0.00001 0.00023 0.00038 0.00061 -0.00583 D80 3.11975 0.00002 -0.00028 0.00155 0.00128 3.12102 D81 -3.13906 -0.00001 -0.00039 -0.00044 -0.00083 -3.13989 D82 -0.00456 -0.00001 -0.00013 -0.00044 -0.00057 -0.00513 D83 0.00341 -0.00001 -0.00004 -0.00056 -0.00060 0.00281 D84 3.13792 -0.00001 0.00022 -0.00056 -0.00034 3.13757 D85 0.00520 -0.00000 -0.00026 0.00011 -0.00015 0.00506 D86 3.13860 0.00000 -0.00044 0.00052 0.00008 3.13868 D87 -3.12116 -0.00001 0.00024 -0.00106 -0.00082 -3.12197 D88 0.01224 -0.00001 0.00006 -0.00066 -0.00059 0.01165 D89 3.13778 -0.00000 -0.00012 -0.00004 -0.00016 3.13761 D90 -0.00090 -0.00001 0.00012 -0.00044 -0.00033 -0.00123 D91 0.00435 -0.00001 0.00005 -0.00044 -0.00038 0.00396 D92 -3.13434 -0.00001 0.00029 -0.00084 -0.00055 -3.13488 D93 -3.14075 0.00000 0.00030 -0.00013 0.00017 -3.14058 D94 0.00368 -0.00000 -0.00013 0.00010 -0.00003 0.00365 D95 -0.00207 0.00000 0.00007 0.00027 0.00033 -0.00174 D96 -3.14083 0.00000 -0.00036 0.00050 0.00014 -3.14069 D97 0.00079 0.00000 -0.00010 0.00024 0.00014 0.00092 D98 -3.13367 -0.00000 -0.00036 0.00023 -0.00013 -3.13380 D99 3.13953 0.00000 0.00032 0.00001 0.00034 3.13986 D100 0.00507 0.00000 0.00007 0.00001 0.00007 0.00514 D101 3.13340 -0.00000 0.00073 -0.00059 0.00014 3.13354 D102 -0.00961 -0.00000 -0.00081 0.00095 0.00014 -0.00947 D103 -0.00161 0.00001 -0.00050 0.00034 -0.00016 -0.00177 D104 3.13857 0.00002 -0.00204 0.00188 -0.00016 3.13840 D105 0.02841 0.00001 -0.00215 0.00279 0.00064 0.02905 D106 -3.13326 -0.00000 -0.00013 -0.00045 -0.00058 -3.13384 D107 -3.11989 -0.00001 -0.00090 0.00185 0.00094 -3.11895 D108 0.00163 -0.00002 0.00111 -0.00139 -0.00028 0.00135 D109 3.14134 -0.00000 0.00033 -0.00017 0.00016 3.14150 D110 -0.00156 0.00001 -0.00041 0.00093 0.00052 -0.00104 D111 0.00117 -0.00001 0.00189 -0.00173 0.00016 0.00133 D112 3.14146 0.00000 0.00115 -0.00062 0.00052 -3.14120 D113 -3.13820 -0.00001 -0.00001 -0.00006 -0.00007 -3.13827 D114 -0.00114 0.00001 -0.00083 0.00084 0.00001 -0.00113 D115 0.00470 -0.00001 0.00073 -0.00117 -0.00043 0.00427 D116 -3.14142 -0.00000 -0.00009 -0.00026 -0.00035 3.14141 D117 -0.00457 0.00001 -0.00014 0.00013 -0.00001 -0.00458 D118 3.13414 0.00001 -0.00042 0.00037 -0.00005 3.13408 D119 -3.14158 -0.00001 0.00070 -0.00078 -0.00009 3.14152 D120 -0.00287 -0.00000 0.00041 -0.00054 -0.00013 -0.00300 D121 3.12321 -0.00000 0.00121 -0.00205 -0.00084 3.12237 D122 0.00152 0.00001 -0.00080 0.00116 0.00036 0.00188 D123 -0.01556 -0.00001 0.00149 -0.00228 -0.00080 -0.01636 D124 -3.13726 0.00001 -0.00052 0.00093 0.00041 -3.13685 Item Value Threshold Converged? Maximum Force 0.000221 0.000002 NO RMS Force 0.000059 0.000001 NO Maximum Displacement 0.031410 0.000006 NO RMS Displacement 0.006601 0.000004 NO Predicted change in Energy=-5.814329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903808 8.098417 6.705577 2 9 0 -1.699285 11.031919 3.029558 3 9 0 2.323275 9.167473 -0.071699 4 8 0 1.177819 8.322224 4.496101 5 7 0 1.074855 11.289666 4.984874 6 7 0 2.358316 11.074391 5.339074 7 7 0 2.159203 13.026110 4.219259 8 7 0 -0.480218 7.326764 6.510627 9 7 0 3.573914 4.012008 12.028831 10 6 0 2.964659 12.142931 4.859153 11 6 0 0.977074 12.449741 4.316239 12 6 0 0.040111 10.317611 5.239824 13 6 0 0.061689 9.136475 4.239883 14 6 0 -1.257902 8.318888 4.395077 15 6 0 -1.258275 7.088551 3.487086 16 6 0 -1.428597 7.894479 5.823282 17 6 0 -2.170564 7.370931 8.070923 18 6 0 -0.876487 7.027029 7.793993 19 6 0 2.823450 4.523340 11.308092 20 6 0 0.070666 6.384993 8.710310 21 6 0 -0.197744 6.288806 10.079691 22 6 0 0.698276 5.677161 10.934411 23 6 0 1.891877 5.152051 10.428576 24 6 0 2.173530 5.245978 9.062960 25 6 0 1.267597 5.857214 8.216538 26 6 0 0.192078 9.630719 2.811736 27 6 0 1.221676 9.172018 1.996617 28 6 0 1.318947 9.626468 0.694619 29 6 0 0.425556 10.530727 0.152185 30 6 0 -0.603774 10.998500 0.957400 31 6 0 -0.698506 10.542414 2.256774 32 1 0 4.024510 12.292682 4.982487 33 1 0 0.039987 12.824469 3.939560 34 1 0 0.990564 7.858496 5.330434 35 1 0 -2.086078 8.972707 4.123103 36 1 0 -2.727054 7.225376 8.980448 37 1 0 -1.107732 6.706591 10.486108 38 1 0 0.484634 5.609423 11.991067 39 1 0 3.095449 4.839200 8.673581 40 1 0 1.478685 5.925113 7.159817 41 1 0 1.938045 8.466247 2.385210 42 1 0 0.536925 10.860811 -0.869671 43 1 0 -1.328174 11.711028 0.591877 44 1 0 -0.913945 10.835837 5.202935 45 1 0 0.187039 9.925134 6.243182 46 1 0 -0.404845 6.455027 3.721418 47 1 0 -2.171148 6.513184 3.629035 48 1 0 -1.195631 7.385690 2.441797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.854836 0.000000 3 F 8.625355 5.410633 0.000000 4 O 4.646671 4.215557 4.784487 0.000000 5 N 5.382812 3.403756 5.624161 3.009188 0.000000 6 N 6.197879 4.669025 5.737076 3.111045 1.348730 7 N 7.489861 4.503345 5.773068 4.813138 2.185683 8 N 2.550930 5.228015 7.387476 2.792551 4.522253 9 N 9.327200 12.572697 13.212333 9.003403 10.432015 10 C 7.362493 5.131681 5.794655 4.233486 2.077312 11 C 6.301128 3.290694 5.642654 4.136308 1.342538 12 C 3.967356 2.901898 5.894738 2.414347 1.442425 13 C 3.993919 2.856331 4.868827 1.405132 2.493542 14 C 2.845352 3.069202 5.787660 2.437817 3.822975 15 C 3.753171 3.994243 5.460254 2.911119 5.033511 16 C 1.730978 4.209714 7.102665 2.955973 4.300872 17 C 1.712031 6.248223 9.472299 4.989587 5.950876 18 C 2.538218 6.278215 8.757231 4.095583 5.465251 19 C 8.171034 11.460840 12.301129 7.971376 9.424640 20 C 3.975207 7.549675 9.483677 4.768460 6.240440 21 C 4.688509 8.628796 10.848639 6.099462 7.251570 22 C 6.059746 9.844208 11.660075 6.976973 8.187736 23 C 6.748362 10.110132 11.250134 6.764181 8.244498 24 C 6.282756 9.212912 9.941959 5.595617 7.373198 25 C 4.970575 7.904728 8.987054 4.463853 6.323950 26 C 5.205234 2.363908 3.615356 2.349666 2.872966 27 C 6.351893 3.613615 2.343389 2.640359 3.665470 28 C 7.503214 4.066565 1.344097 4.021472 4.607830 29 C 7.742593 3.611844 2.347323 4.930821 4.934821 30 C 6.836826 2.344163 3.602682 4.781102 4.372999 31 C 5.534287 1.355865 4.055047 3.669389 3.338521 32 H 8.280248 6.177806 6.181095 4.909660 3.115527 33 H 6.217102 2.658272 5.888738 4.677030 2.125854 34 H 4.136994 4.753939 5.715994 0.972738 3.449558 35 H 2.846444 2.363430 6.089063 3.348922 4.012786 36 H 2.443047 7.138569 10.546038 6.046525 6.851101 37 H 4.410837 8.640517 11.370797 6.611671 7.485442 38 H 6.753742 10.699608 12.710257 8.000894 9.038820 39 H 7.105394 9.653716 9.788265 5.767157 7.700511 40 H 4.912823 7.296438 7.970010 3.596116 5.802749 41 H 6.499570 4.497558 2.583897 2.248232 3.933833 42 H 8.766633 4.498211 2.587508 5.970484 5.894827 43 H 7.273989 2.557577 4.499231 5.745168 5.024989 44 H 3.702832 2.319219 6.409742 3.345644 2.051545 45 H 3.619951 3.887232 6.709342 2.569680 2.057548 46 H 4.225016 4.806473 5.402567 2.567369 5.211485 47 H 3.537635 4.582683 6.398478 3.903846 5.932084 48 H 4.648190 3.727481 4.677084 3.275748 5.182990 6 7 8 9 10 6 N 0.000000 7 N 2.258946 0.000000 8 N 4.845051 6.685765 0.000000 9 N 9.803458 12.010198 7.607508 0.000000 10 C 1.318998 1.355812 6.147358 10.857596 0.000000 11 C 2.201274 1.318724 5.760550 11.722755 2.083118 12 C 2.440623 3.587210 3.291025 9.916603 3.468384 13 C 3.199724 4.419191 2.953810 9.963112 4.224868 14 C 4.643378 5.819403 2.462651 10.008490 5.715653 15 C 5.691793 6.889836 3.131121 10.284774 6.727741 16 C 4.968602 6.463654 1.301601 8.866090 6.187050 17 C 6.456730 8.097113 2.300813 7.742508 7.710899 18 C 5.733387 7.614664 1.376190 6.843265 7.038477 19 C 8.874784 11.090079 6.464448 1.159363 9.983332 20 C 6.212007 8.284682 2.455405 5.377396 7.507361 21 C 7.204770 9.235319 3.727649 4.817506 8.457280 22 C 7.949441 10.061542 4.866200 3.498540 9.157043 23 C 7.822705 10.031345 5.070162 2.586458 9.002319 24 C 6.918950 9.164720 4.229238 3.504304 8.115778 25 C 6.057096 8.256287 2.850363 4.822600 7.325456 26 C 3.628253 4.168858 4.409307 11.312011 4.265013 27 C 4.010361 4.546770 5.165045 11.524064 4.478664 28 C 4.974709 4.968569 6.507809 12.848012 5.136564 29 C 5.561920 5.076766 7.177436 13.909011 5.585857 30 C 5.289500 4.731276 6.658471 13.741934 5.409909 31 C 4.373526 4.264574 5.336976 12.505713 4.769990 32 H 2.094658 2.144715 6.876636 10.882259 1.077460 33 H 3.224292 2.147084 6.091449 12.473348 3.140677 34 H 3.494682 5.413378 1.959284 8.144795 4.740838 35 H 5.064415 5.870412 3.314843 10.915337 6.008497 36 H 7.344079 8.955051 3.340444 7.701985 8.576889 37 H 7.588354 9.480642 4.072203 5.617703 8.820476 38 H 8.810537 10.872553 5.823695 3.478047 9.985061 39 H 7.109143 9.367125 4.863306 3.488679 8.240841 40 H 5.532081 7.715837 2.494670 5.635358 6.794295 41 H 3.962872 4.919857 4.915840 10.747825 4.548883 42 H 6.473917 5.763464 8.245779 14.916460 6.352728 43 H 6.044121 5.200878 7.414337 14.632474 6.068327 44 H 3.283768 3.899891 3.769850 10.644171 4.107341 45 H 2.617755 4.195443 2.695976 8.939224 3.814359 46 H 5.620533 7.071161 2.923234 9.529532 6.708223 47 H 6.651683 7.843373 3.438711 10.479419 7.719052 48 H 5.884834 6.799163 4.131666 11.226821 6.766311 11 12 13 14 15 11 C 0.000000 12 C 2.505372 0.000000 13 C 3.438240 1.547717 0.000000 14 C 4.697369 2.528502 1.560081 0.000000 15 C 5.867422 3.896758 2.550098 1.529110 0.000000 16 C 5.367387 2.892938 2.504128 1.499676 2.477164 17 C 7.056882 4.645979 4.772521 3.904282 4.682261 18 C 6.703452 4.265192 4.238117 3.656092 4.324233 19 C 10.729536 8.839933 8.880760 8.879943 9.187432 20 C 7.543912 5.245063 5.249328 4.911851 5.435361 21 C 8.517904 6.301757 6.502297 6.128621 6.725084 22 C 9.473424 7.375315 7.562327 7.319033 7.828330 23 C 9.563149 7.552165 7.584533 7.506869 7.864971 24 C 8.709596 6.699948 6.546595 6.557944 6.801671 25 C 7.665387 5.501153 5.293538 5.200148 5.501266 26 C 3.290385 2.527949 1.516867 2.516011 3.003705 27 C 4.022928 3.636877 2.525684 3.553695 3.565458 28 C 4.604767 4.772000 3.793374 4.695030 4.569570 29 C 4.618023 5.106668 4.334238 5.072317 5.079905 30 C 3.985848 4.383761 3.832059 4.407474 4.702700 31 C 3.269077 3.081343 2.547014 3.135176 3.708932 32 H 3.123366 4.454500 5.120259 6.636261 7.564854 33 H 1.077238 2.824009 3.700266 4.710867 5.898388 34 H 4.701947 2.637957 1.919724 2.478397 3.007993 35 H 4.637885 2.752547 2.157165 1.089644 2.154024 36 H 7.922714 5.586714 5.822571 4.937590 5.687974 37 H 8.683171 6.471514 6.803469 6.302595 7.011052 38 H 10.292494 8.242809 8.526419 8.250860 8.805863 39 H 9.021878 7.151137 6.879531 7.026058 7.135420 40 H 7.135007 5.004988 4.565823 4.567588 4.725832 41 H 4.529963 3.895962 2.722082 3.778274 3.650841 42 H 5.441700 6.153684 5.413569 6.115582 6.036060 43 H 4.441930 5.041550 4.676323 5.096654 5.454761 44 H 2.639483 1.086343 2.183383 2.665703 4.135801 45 H 3.272752 1.087360 2.156595 2.843127 4.210843 46 H 6.180624 4.174098 2.770672 2.157661 1.088396 47 H 6.754721 4.685933 3.498621 2.163656 1.088363 48 H 5.820550 4.237000 2.806994 2.165650 1.088506 16 17 18 19 20 16 C 0.000000 17 C 2.424151 0.000000 18 C 2.222836 1.367331 0.000000 19 C 7.715415 6.597592 5.683914 0.000000 20 C 3.586262 2.530613 1.465929 4.218061 0.000000 21 C 4.712770 3.016316 2.496012 3.708565 1.398749 22 C 5.963533 4.393025 3.763542 2.446897 2.416929 23 C 6.305172 5.194746 4.256807 1.427114 2.790948 24 C 5.521358 4.936671 3.753002 2.446470 2.417386 25 C 4.140965 3.759454 2.478731 3.709125 1.398215 26 C 3.835430 6.192557 5.722231 10.256584 6.733696 27 C 4.826947 7.186682 6.527851 10.529931 7.359756 28 C 6.070582 8.466049 7.872619 11.872289 8.735941 29 C 6.522961 8.912382 8.506965 12.895459 9.516017 30 C 5.830273 8.137340 7.911129 12.681104 9.046930 31 C 4.501618 6.784510 6.561280 11.426275 7.715173 32 H 7.056026 8.493586 7.723435 10.090515 8.026851 33 H 5.478133 7.189977 7.021887 11.443411 8.014228 34 H 2.469116 4.211974 3.200991 7.086263 3.800130 35 H 2.117891 4.261233 4.327148 9.773658 5.691246 36 H 3.478705 1.076152 2.207173 6.597501 2.933676 37 H 4.822445 2.721043 2.720962 4.571262 2.155343 38 H 6.850073 5.051783 4.634402 2.667600 3.396504 39 H 6.158403 5.873989 4.619150 2.667283 3.397077 40 H 3.757263 4.029581 2.676422 4.580561 2.144303 41 H 4.845775 7.099839 6.264812 9.795319 6.915606 42 H 7.580107 9.972160 9.578867 13.917243 10.584252 43 H 6.476398 8.688049 8.603159 13.554929 9.809810 44 H 3.049800 4.670119 4.606735 9.544039 5.751622 45 H 2.628718 3.927198 3.454724 7.860239 4.316581 46 H 2.745528 4.782765 4.139505 8.468230 5.011992 47 H 2.697050 4.523947 4.391704 9.374082 5.555315 48 H 3.427474 5.712947 5.373685 10.146785 6.472956 21 22 23 24 25 21 C 0.000000 22 C 1.381126 0.000000 23 C 2.404256 1.398674 0.000000 24 C 2.782835 2.421698 1.397519 0.000000 25 C 2.409322 2.782693 2.404183 1.382301 0.000000 26 C 8.008964 9.047912 8.998003 7.888594 6.678920 27 C 8.698491 9.611042 9.365215 8.139596 7.048223 28 C 10.075709 10.992524 10.728401 9.484099 8.413631 29 C 10.813777 11.827421 11.691214 10.506470 9.358662 30 C 10.274350 11.382123 11.406684 10.320128 9.090101 31 C 8.918630 10.046047 10.126423 9.089829 7.831694 32 H 8.936187 9.500229 9.230202 8.350594 7.711998 33 H 8.970652 10.022240 10.217770 9.393336 8.266935 34 H 5.141151 6.020648 5.841940 4.707060 3.522992 35 H 6.800740 8.062702 8.377382 7.512321 6.140818 36 H 2.912543 4.236488 5.265954 5.285882 4.290997 37 H 1.080647 2.126586 3.378988 3.863343 3.393314 38 H 2.140224 1.080163 2.151952 3.399745 3.862836 39 H 3.863110 3.399995 2.150923 1.080286 2.141561 40 H 3.386495 3.862392 3.384249 2.136817 1.079735 41 H 8.276948 9.077712 8.699527 7.417407 6.423467 42 H 11.888292 12.893123 12.730916 11.526578 10.398512 43 H 10.986217 12.144219 12.253553 11.216865 9.956938 44 H 6.706055 7.877881 8.214949 7.461824 6.215112 45 H 5.299975 6.349352 6.573152 5.813071 4.648625 46 H 6.363816 7.338203 7.208235 6.053255 4.833275 47 H 6.749491 7.893101 8.037078 7.071746 5.770654 48 H 7.780511 8.867380 8.849321 7.731068 6.461529 26 27 28 29 30 26 C 0.000000 27 C 1.391006 0.000000 28 C 2.398340 1.382456 0.000000 29 C 2.817399 2.425248 1.382052 0.000000 30 C 2.437779 2.783573 2.376632 1.388057 0.000000 31 C 1.390075 2.373344 2.710977 2.385990 1.380349 32 H 5.146430 5.148771 5.728401 6.276048 6.268751 33 H 3.390451 4.302536 4.732081 4.444562 3.555541 34 H 3.181540 3.590695 4.972358 5.854427 5.614710 35 H 2.709734 3.937373 4.876074 4.950143 4.040141 36 H 7.236022 8.255651 9.528395 9.939946 9.116692 37 H 8.314807 9.141987 10.501795 11.124970 10.462826 38 H 10.025793 10.635993 12.018421 12.821148 12.327554 39 H 8.108604 8.177175 9.473000 10.589429 10.543277 40 H 5.855996 6.104677 7.451465 8.451490 8.279244 41 H 2.141570 1.078101 2.141844 3.396484 3.861579 42 H 3.896768 3.396544 2.140599 1.079605 2.158319 43 H 3.400974 3.862849 3.370933 2.159168 1.079842 44 H 2.897141 4.196385 5.174291 5.234255 4.259957 45 H 3.444057 4.435197 5.670711 6.125674 5.451329 46 H 3.356912 3.605905 4.710733 5.480905 5.321890 47 H 3.996478 4.609278 5.521241 5.913714 5.450904 48 H 2.665098 3.038507 3.794314 4.214479 3.950459 31 32 33 34 35 31 C 0.000000 32 H 5.727113 0.000000 33 H 2.930003 4.152941 0.000000 34 H 4.416306 5.384042 5.243951 0.000000 35 H 2.805801 7.007144 4.403398 3.487813 0.000000 36 H 7.766951 9.340498 8.026014 5.248249 5.201713 37 H 9.088615 9.371988 9.033436 5.684250 6.824974 38 H 10.976824 10.311007 10.820414 7.048285 8.934489 39 H 9.385955 8.369094 9.772990 4.972255 8.039960 40 H 7.078097 7.194993 7.748614 2.706081 5.587218 41 H 3.358328 5.073538 5.001273 3.153002 4.412521 42 H 3.376733 6.961412 5.218391 6.903694 5.947510 43 H 2.129325 6.947446 3.783992 6.532417 4.532370 44 H 2.968564 5.153574 2.541802 3.536661 2.451773 45 H 4.129972 4.681967 3.706000 2.397865 3.250987 46 H 4.351798 7.435570 6.388682 2.550652 3.053949 47 H 4.504050 8.580245 6.694614 3.834194 2.510098 48 H 3.200980 7.601549 5.774978 3.653384 2.477561 36 37 38 39 40 36 H 0.000000 37 H 2.271201 0.000000 38 H 4.689357 2.450369 0.000000 39 H 6.299963 4.943595 4.291306 0.000000 40 H 4.763782 4.285379 4.942547 2.466701 0.000000 41 H 8.173130 8.831630 10.126515 7.351099 5.428190 42 H 10.995216 12.203120 13.891666 11.570631 9.472102 43 H 9.614887 11.090031 13.055933 11.493668 9.192014 44 H 5.531039 6.708214 8.680447 8.005016 5.802523 45 H 4.824236 5.480682 7.193893 6.342903 4.302179 46 H 5.800301 6.805760 8.360222 6.275896 3.956145 47 H 5.427142 6.941737 8.820065 7.482427 5.112097 48 H 6.717507 8.073403 9.857330 7.983302 5.616490 41 42 43 44 45 41 H 0.000000 42 H 4.276836 0.000000 43 H 4.940935 2.517456 0.000000 44 H 4.657078 6.243572 4.711624 0.000000 45 H 4.480883 7.182659 6.117396 1.767388 0.000000 46 H 3.364460 6.432415 6.186446 4.652480 4.330273 47 H 4.716675 6.817175 6.078858 4.768967 4.902674 48 H 3.315227 5.103336 4.706201 4.427950 4.776095 46 47 48 46 H 0.000000 47 H 1.769674 0.000000 48 H 1.768871 1.767041 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386539 0.0704174 0.0657861 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4923406346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4524970973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-37447.chk" B after Tr= -0.007397 -0.000506 0.001980 Rot= 1.000000 0.000050 -0.000107 0.000153 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 93. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2922 2769. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 93. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1211 313. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55989716 A.U. after 8 cycles NFock= 8 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 -0.000056524 0.000043124 0.000050050 2 9 0.000024366 -0.000082173 -0.000097581 3 9 0.000020380 -0.000009159 -0.000004158 4 8 -0.000094465 -0.000094505 0.000005564 5 7 0.000098710 0.000049926 -0.000086826 6 7 0.000027072 -0.000054771 0.000026288 7 7 -0.000058209 0.000121472 -0.000079180 8 7 0.000027284 -0.000010108 -0.000050255 9 7 0.000306865 -0.000029022 -0.000132142 10 6 -0.000121920 -0.000102342 0.000082180 11 6 0.000085264 -0.000015698 -0.000050639 12 6 -0.000036831 -0.000041760 0.000105724 13 6 0.000130926 0.000041729 0.000027621 14 6 -0.000174853 -0.000030789 -0.000016215 15 6 0.000051416 0.000016689 -0.000026629 16 6 0.000121330 -0.000019754 0.000000633 17 6 0.000019531 0.000046009 -0.000024234 18 6 -0.000024321 -0.000007121 0.000008703 19 6 -0.000611243 0.000026349 0.000331122 20 6 -0.000018970 0.000028905 -0.000045254 21 6 -0.000028942 -0.000030683 0.000026331 22 6 -0.000011558 0.000005026 0.000141861 23 6 0.000298627 -0.000023767 -0.000265923 24 6 0.000011673 0.000004405 -0.000025950 25 6 0.000056386 0.000013536 -0.000030638 26 6 -0.000040781 0.000091927 0.000080311 27 6 -0.000008691 0.000017867 -0.000058432 28 6 0.000047530 -0.000044294 0.000011909 29 6 -0.000075445 0.000043817 0.000035173 30 6 0.000011558 0.000028851 -0.000057465 31 6 -0.000009714 0.000000345 0.000082593 32 1 -0.000008208 -0.000013598 -0.000008803 33 1 -0.000006116 0.000007999 0.000022355 34 1 0.000034529 0.000037779 -0.000001074 35 1 -0.000009659 0.000012181 -0.000004536 36 1 -0.000018249 0.000014957 -0.000015319 37 1 0.000019983 -0.000041462 0.000020506 38 1 -0.000014687 0.000006861 -0.000010651 39 1 -0.000013599 0.000003775 -0.000022843 40 1 -0.000005037 -0.000015723 0.000020747 41 1 0.000003517 -0.000025346 -0.000015201 42 1 -0.000003868 0.000001428 -0.000012947 43 1 0.000009834 -0.000003735 0.000000242 44 1 0.000084640 -0.000047997 0.000057335 45 1 -0.000010631 0.000047431 0.000014276 46 1 -0.000019552 -0.000012162 -0.000002558 47 1 0.000000581 0.000032392 -0.000004350 48 1 -0.000009928 0.000011190 -0.000001720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611243 RMS 0.000086815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641935 RMS 0.000054486 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.88D-06 DEPred=-5.81D-06 R= 3.24D-01 Trust test= 3.24D-01 RLast= 3.39D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00339 0.00382 0.00747 0.00911 Eigenvalues --- 0.01075 0.01224 0.01352 0.01657 0.01732 Eigenvalues --- 0.01737 0.01844 0.01898 0.01915 0.02113 Eigenvalues --- 0.02123 0.02177 0.02184 0.02193 0.02225 Eigenvalues --- 0.02227 0.02231 0.02255 0.02256 0.02262 Eigenvalues --- 0.02269 0.02281 0.02296 0.02300 0.02316 Eigenvalues --- 0.02318 0.02333 0.02403 0.02498 0.02547 Eigenvalues --- 0.02596 0.03359 0.04506 0.04701 0.04972 Eigenvalues --- 0.05364 0.05461 0.05641 0.05697 0.05920 Eigenvalues --- 0.06465 0.07078 0.08065 0.09677 0.12785 Eigenvalues --- 0.15800 0.15839 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16016 0.16034 0.16082 0.16160 0.17151 Eigenvalues --- 0.18772 0.19156 0.21094 0.22010 0.22398 Eigenvalues --- 0.22533 0.22985 0.23284 0.23536 0.23775 Eigenvalues --- 0.24083 0.24377 0.24617 0.24805 0.24998 Eigenvalues --- 0.25000 0.25011 0.25169 0.25751 0.26200 Eigenvalues --- 0.26603 0.28902 0.29511 0.30161 0.30910 Eigenvalues --- 0.31139 0.33590 0.34894 0.34937 0.34976 Eigenvalues --- 0.35048 0.35082 0.35135 0.35564 0.35845 Eigenvalues --- 0.35949 0.35957 0.35996 0.36016 0.36038 Eigenvalues --- 0.36220 0.36298 0.36363 0.36478 0.38186 Eigenvalues --- 0.38928 0.39631 0.41342 0.42187 0.42922 Eigenvalues --- 0.43486 0.44096 0.44559 0.46102 0.46827 Eigenvalues --- 0.47274 0.47366 0.47467 0.47821 0.47965 Eigenvalues --- 0.48464 0.48888 0.49097 0.50094 0.53065 Eigenvalues --- 0.53127 0.53755 0.54519 0.56586 0.60256 Eigenvalues --- 0.64338 0.67518 1.28834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.66745034D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08586 1.35548 -0.68472 -0.24482 -0.55105 RFO-DIIS coefs: 0.00364 0.02935 0.07677 -0.07051 Iteration 1 RMS(Cart)= 0.00468865 RMS(Int)= 0.00000951 Iteration 2 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27107 0.00004 0.00016 -0.00010 0.00006 3.27113 R2 3.23527 -0.00005 -0.00021 0.00010 -0.00012 3.23515 R3 2.56221 -0.00010 0.00006 -0.00011 -0.00005 2.56216 R4 2.53997 0.00002 -0.00022 0.00004 -0.00018 2.53979 R5 2.65532 -0.00001 -0.00030 -0.00003 -0.00032 2.65499 R6 1.83821 -0.00003 -0.00014 0.00005 -0.00008 1.83813 R7 2.54873 -0.00007 0.00081 -0.00087 -0.00006 2.54867 R8 2.53703 0.00002 -0.00029 0.00046 0.00017 2.53720 R9 2.72579 0.00001 -0.00010 -0.00009 -0.00019 2.72560 R10 2.49254 -0.00005 0.00011 -0.00015 -0.00004 2.49250 R11 2.56211 0.00009 -0.00011 0.00017 0.00006 2.56217 R12 2.49203 -0.00008 0.00076 -0.00093 -0.00017 2.49186 R13 2.45967 0.00001 -0.00008 0.00011 0.00004 2.45971 R14 2.60062 0.00004 0.00005 0.00003 0.00008 2.60070 R15 2.19088 0.00013 0.00003 0.00004 0.00007 2.19094 R16 2.03610 -0.00002 0.00029 -0.00030 -0.00001 2.03610 R17 2.03568 0.00001 -0.00001 -0.00004 -0.00006 2.03563 R18 2.92476 0.00003 -0.00033 0.00045 0.00012 2.92488 R19 2.05289 -0.00010 -0.00009 -0.00005 -0.00013 2.05276 R20 2.05481 -0.00001 0.00005 -0.00004 0.00001 2.05482 R21 2.94813 0.00002 0.00026 0.00024 0.00050 2.94863 R22 2.86646 0.00004 0.00090 -0.00063 0.00028 2.86674 R23 2.88960 -0.00001 -0.00009 0.00003 -0.00005 2.88955 R24 2.83398 -0.00003 0.00016 -0.00007 0.00009 2.83407 R25 2.05913 0.00001 -0.00008 -0.00006 -0.00015 2.05898 R26 2.05677 -0.00000 0.00003 -0.00003 0.00000 2.05677 R27 2.05671 -0.00002 -0.00021 0.00009 -0.00012 2.05659 R28 2.05698 0.00000 0.00013 -0.00006 0.00007 2.05705 R29 2.58388 0.00002 0.00005 0.00000 0.00006 2.58394 R30 2.03363 -0.00001 0.00009 -0.00010 -0.00000 2.03363 R31 2.77020 0.00003 -0.00019 0.00026 0.00007 2.77028 R32 2.69685 -0.00007 -0.00024 0.00003 -0.00021 2.69664 R33 2.64325 0.00008 0.00028 -0.00005 0.00023 2.64348 R34 2.64224 0.00006 0.00042 -0.00015 0.00027 2.64251 R35 2.60995 -0.00001 -0.00035 0.00019 -0.00016 2.60979 R36 2.04213 -0.00003 -0.00004 -0.00004 -0.00008 2.04205 R37 2.64311 0.00004 0.00046 -0.00022 0.00024 2.64336 R38 2.04121 -0.00001 0.00008 -0.00006 0.00002 2.04124 R39 2.64093 0.00005 0.00021 -0.00012 0.00009 2.64102 R40 2.61217 0.00001 -0.00033 0.00021 -0.00012 2.61206 R41 2.04145 -0.00000 0.00014 -0.00009 0.00006 2.04150 R42 2.04040 -0.00002 -0.00003 -0.00005 -0.00007 2.04033 R43 2.62862 0.00007 0.00020 -0.00010 0.00010 2.62872 R44 2.62686 -0.00001 0.00005 0.00001 0.00007 2.62693 R45 2.61246 -0.00001 0.00030 -0.00019 0.00011 2.61257 R46 2.03732 0.00001 -0.00013 0.00014 0.00001 2.03733 R47 2.61170 0.00005 0.00007 0.00002 0.00009 2.61179 R48 2.62305 -0.00004 -0.00005 -0.00001 -0.00006 2.62299 R49 2.04016 0.00001 0.00005 -0.00001 0.00004 2.04020 R50 2.60848 0.00004 -0.00001 0.00004 0.00002 2.60851 R51 2.04061 -0.00001 0.00000 -0.00002 -0.00002 2.04059 A1 1.56222 -0.00003 0.00025 -0.00020 0.00005 1.56227 A2 1.85432 0.00002 -0.00057 0.00045 -0.00012 1.85420 A3 1.91561 0.00007 -0.00166 0.00159 -0.00007 1.91554 A4 2.12783 -0.00002 0.00149 -0.00145 0.00004 2.12786 A5 2.23711 -0.00004 0.00022 -0.00011 0.00011 2.23722 A6 1.78503 -0.00010 0.00311 -0.00303 0.00008 1.78510 A7 1.78557 -0.00010 0.00241 -0.00235 0.00006 1.78563 A8 1.95805 -0.00005 -0.00036 0.00028 -0.00008 1.95797 A9 2.01124 0.00011 -0.00345 0.00338 -0.00007 2.01117 A10 2.12132 -0.00005 0.00178 -0.00179 -0.00001 2.12131 A11 2.15060 -0.00005 0.00167 -0.00159 0.00008 2.15067 A12 1.92730 0.00002 -0.00041 0.00041 -0.00000 1.92730 A13 2.13897 -0.00002 -0.00030 0.00049 0.00019 2.13916 A14 2.21685 -0.00000 0.00071 -0.00092 -0.00021 2.21664 A15 1.97153 -0.00011 -0.00062 0.00030 -0.00032 1.97121 A16 1.87814 0.00001 0.00071 -0.00060 0.00010 1.87825 A17 1.88536 0.00004 0.00069 -0.00035 0.00034 1.88570 A18 1.93302 0.00003 -0.00056 0.00041 -0.00015 1.93287 A19 1.89529 0.00007 0.00009 0.00020 0.00029 1.89557 A20 1.89884 -0.00004 -0.00028 0.00002 -0.00025 1.89858 A21 1.91293 -0.00000 -0.00029 0.00051 0.00022 1.91315 A22 1.92842 0.00001 -0.00038 0.00004 -0.00034 1.92808 A23 1.86734 0.00001 0.00147 -0.00166 -0.00020 1.86714 A24 1.90062 0.00002 -0.00075 0.00095 0.00019 1.90081 A25 1.93995 0.00002 -0.00064 0.00040 -0.00024 1.93971 A26 1.91466 -0.00005 0.00062 -0.00027 0.00035 1.91501 A27 1.94207 -0.00003 -0.00041 -0.00012 -0.00052 1.94155 A28 1.91699 -0.00004 -0.00075 0.00038 -0.00037 1.91663 A29 1.87926 0.00002 0.00060 -0.00004 0.00056 1.87982 A30 1.91534 0.00007 0.00033 0.00013 0.00047 1.91581 A31 1.91176 -0.00001 -0.00001 -0.00011 -0.00012 1.91164 A32 1.89759 -0.00000 0.00025 -0.00026 -0.00000 1.89758 A33 1.91804 0.00003 -0.00026 0.00029 0.00003 1.91807 A34 1.92636 -0.00002 -0.00028 0.00012 -0.00017 1.92619 A35 1.92898 -0.00001 0.00040 -0.00034 0.00006 1.92904 A36 1.89852 -0.00000 0.00006 -0.00001 0.00005 1.89857 A37 1.89707 0.00000 -0.00001 0.00002 0.00001 1.89708 A38 1.89423 0.00000 0.00009 -0.00007 0.00002 1.89425 A39 1.98579 0.00004 0.00000 -0.00000 0.00000 1.98579 A40 2.15206 -0.00009 0.00068 -0.00051 0.00016 2.15222 A41 2.14529 0.00005 -0.00066 0.00051 -0.00015 2.14514 A42 1.92911 0.00004 -0.00045 0.00042 -0.00004 1.92908 A43 2.10600 -0.00004 -0.00009 -0.00024 -0.00033 2.10567 A44 2.24793 0.00001 0.00055 -0.00018 0.00037 2.24831 A45 1.98954 -0.00000 0.00057 -0.00050 0.00007 1.98960 A46 2.08548 0.00002 -0.00054 0.00035 -0.00019 2.08529 A47 2.20813 -0.00002 -0.00003 0.00016 0.00013 2.20826 A48 2.11541 -0.00000 -0.00004 0.00013 0.00009 2.11550 A49 2.09171 0.00002 -0.00020 0.00017 -0.00002 2.09169 A50 2.07606 -0.00002 0.00023 -0.00030 -0.00007 2.07600 A51 2.10810 0.00002 -0.00016 0.00019 0.00003 2.10813 A52 2.09809 0.00002 0.00056 -0.00015 0.00041 2.09850 A53 2.07690 -0.00005 -0.00039 -0.00004 -0.00044 2.07647 A54 2.08989 -0.00003 -0.00011 0.00005 -0.00005 2.08984 A55 2.10000 -0.00000 -0.00025 0.00011 -0.00014 2.09986 A56 2.09327 0.00003 0.00036 -0.00017 0.00019 2.09346 A57 2.09390 -0.00016 -0.00022 0.00000 -0.00021 2.09369 A58 2.09471 0.00012 -0.00008 0.00018 0.00010 2.09481 A59 2.09457 0.00004 0.00030 -0.00018 0.00011 2.09468 A60 2.08977 -0.00001 -0.00021 0.00011 -0.00010 2.08967 A61 2.09312 0.00003 0.00038 -0.00016 0.00022 2.09334 A62 2.10029 -0.00002 -0.00016 0.00004 -0.00012 2.10017 A63 2.10796 0.00000 -0.00004 0.00012 0.00008 2.10804 A64 2.08201 0.00001 0.00036 -0.00020 0.00015 2.08217 A65 2.09319 -0.00001 -0.00031 0.00008 -0.00023 2.09296 A66 2.10354 -0.00001 0.00055 -0.00080 -0.00025 2.10329 A67 2.13472 0.00006 -0.00024 0.00065 0.00040 2.13513 A68 2.04491 -0.00005 -0.00030 0.00015 -0.00016 2.04475 A69 2.08928 0.00003 0.00019 0.00001 0.00020 2.08948 A70 2.09035 -0.00000 -0.00026 0.00006 -0.00020 2.09015 A71 2.10355 -0.00003 0.00008 -0.00007 0.00000 2.10356 A72 2.06834 -0.00000 0.00018 -0.00006 0.00013 2.06847 A73 2.07451 0.00002 -0.00000 0.00009 0.00009 2.07460 A74 2.14033 -0.00002 -0.00018 -0.00004 -0.00022 2.14011 A75 2.06255 0.00001 0.00009 0.00003 0.00012 2.06267 A76 2.10001 -0.00000 -0.00012 -0.00001 -0.00013 2.09988 A77 2.12062 -0.00000 0.00003 -0.00002 0.00001 2.12063 A78 2.07786 0.00000 -0.00004 0.00004 0.00000 2.07787 A79 2.12172 -0.00001 -0.00003 0.00000 -0.00003 2.12169 A80 2.08360 0.00000 0.00007 -0.00004 0.00002 2.08362 A81 2.07388 0.00002 -0.00016 0.00032 0.00015 2.07403 A82 2.05770 -0.00004 -0.00008 -0.00013 -0.00022 2.05748 A83 2.15142 0.00003 0.00025 -0.00019 0.00006 2.15148 A84 3.13420 0.00064 0.00305 0.00414 0.00718 3.14139 A85 3.14419 -0.00018 -0.00208 0.00145 -0.00063 3.14356 D1 0.00087 -0.00002 0.00012 0.00005 0.00017 0.00105 D2 3.13279 -0.00001 0.00233 -0.00058 0.00175 3.13455 D3 0.00527 0.00001 -0.00020 -0.00006 -0.00027 0.00500 D4 -3.11994 0.00000 -0.00049 -0.00023 -0.00072 -3.12066 D5 1.24803 -0.00003 0.00038 -0.00047 -0.00009 1.24794 D6 -0.84649 -0.00005 0.00174 -0.00199 -0.00026 -0.84675 D7 -2.92995 0.00000 0.00032 -0.00069 -0.00037 -2.93033 D8 0.00621 0.00001 -0.00040 0.00027 -0.00013 0.00609 D9 3.07583 0.00002 0.00027 0.00064 0.00091 3.07674 D10 -0.00794 -0.00001 0.00046 -0.00025 0.00021 -0.00773 D11 -3.13781 0.00001 0.00018 0.00129 0.00147 -3.13634 D12 -3.07180 -0.00002 -0.00032 -0.00058 -0.00090 -3.07270 D13 0.08152 0.00001 -0.00061 0.00096 0.00035 0.08187 D14 -1.34939 -0.00004 0.00257 -0.00008 0.00249 -1.34690 D15 2.79465 -0.00002 0.00318 -0.00036 0.00281 2.79747 D16 0.74728 0.00001 0.00277 0.00011 0.00288 0.75016 D17 1.70599 -0.00003 0.00331 0.00042 0.00373 1.70972 D18 -0.43314 -0.00001 0.00392 0.00013 0.00405 -0.42909 D19 -2.48052 0.00002 0.00350 0.00061 0.00412 -2.47640 D20 -0.00271 -0.00001 0.00025 -0.00024 0.00001 -0.00271 D21 3.13031 0.00000 -0.00038 0.00048 0.00011 3.13042 D22 -0.00182 0.00001 0.00001 0.00011 0.00012 -0.00170 D23 -3.13468 -0.00001 0.00064 -0.00063 0.00001 -3.13467 D24 0.00576 0.00000 -0.00027 0.00008 -0.00019 0.00556 D25 3.13497 -0.00002 0.00002 -0.00154 -0.00152 3.13346 D26 -0.00679 0.00002 0.00000 -0.00003 -0.00003 -0.00682 D27 -3.13875 0.00001 -0.00221 0.00061 -0.00160 -3.14035 D28 0.01109 -0.00001 -0.00016 -0.00003 -0.00019 0.01090 D29 -3.13911 -0.00000 0.00011 0.00046 0.00057 -3.13854 D30 1.24461 0.00005 0.00234 -0.00064 0.00171 1.24631 D31 -2.92716 0.00007 0.00123 0.00032 0.00154 -2.92561 D32 -0.81592 0.00003 0.00110 0.00085 0.00196 -0.81396 D33 -2.93039 0.00001 0.00243 -0.00092 0.00151 -2.92888 D34 -0.81896 0.00003 0.00131 0.00004 0.00135 -0.81762 D35 1.29227 -0.00001 0.00119 0.00057 0.00176 1.29403 D36 -0.84637 0.00002 0.00181 -0.00052 0.00129 -0.84508 D37 1.26505 0.00004 0.00069 0.00044 0.00113 1.26618 D38 -2.90689 -0.00000 0.00056 0.00097 0.00154 -2.90536 D39 -0.98199 -0.00002 0.00073 0.00060 0.00133 -0.98066 D40 1.14243 0.00002 0.00037 0.00095 0.00132 1.14375 D41 -3.07716 0.00001 0.00061 0.00083 0.00143 -3.07573 D42 -3.08389 -0.00003 0.00180 -0.00066 0.00114 -3.08275 D43 -0.95947 0.00001 0.00144 -0.00031 0.00113 -0.95834 D44 1.10412 -0.00000 0.00168 -0.00043 0.00125 1.10537 D45 1.07263 -0.00003 0.00268 -0.00158 0.00110 1.07373 D46 -3.08614 0.00001 0.00232 -0.00123 0.00109 -3.08505 D47 -1.02254 -0.00001 0.00255 -0.00135 0.00120 -1.02134 D48 0.08846 -0.00004 -0.00148 -0.00023 -0.00170 0.08676 D49 -3.05975 -0.00006 -0.00189 -0.00001 -0.00190 -3.06165 D50 2.17636 -0.00003 -0.00128 -0.00041 -0.00169 2.17467 D51 -0.97185 -0.00005 -0.00170 -0.00019 -0.00189 -0.97374 D52 -2.00386 -0.00003 -0.00223 0.00085 -0.00138 -2.00523 D53 1.13112 -0.00005 -0.00264 0.00107 -0.00158 1.12955 D54 1.01779 0.00000 -0.00069 0.00129 0.00060 1.01839 D55 3.11167 0.00001 -0.00096 0.00153 0.00058 3.11225 D56 -1.07595 -0.00001 -0.00077 0.00130 0.00053 -1.07542 D57 -1.10759 0.00003 0.00030 0.00079 0.00109 -1.10649 D58 0.98629 0.00003 0.00003 0.00104 0.00107 0.98737 D59 3.08186 0.00001 0.00022 0.00080 0.00103 3.08289 D60 3.09362 -0.00000 -0.00020 0.00109 0.00089 3.09451 D61 -1.09569 -0.00000 -0.00047 0.00134 0.00087 -1.09482 D62 0.99988 -0.00002 -0.00028 0.00110 0.00082 1.00070 D63 2.29948 -0.00000 -0.00450 0.00111 -0.00339 2.29609 D64 -0.85266 0.00001 -0.00208 0.00042 -0.00167 -0.85432 D65 -1.84339 -0.00002 -0.00528 0.00130 -0.00398 -1.84738 D66 1.28765 -0.00001 -0.00287 0.00061 -0.00226 1.28540 D67 0.24726 0.00000 -0.00494 0.00109 -0.00385 0.24341 D68 -2.90488 0.00001 -0.00253 0.00040 -0.00213 -2.90700 D69 -0.01024 -0.00001 0.00025 0.00007 0.00031 -0.00993 D70 3.14068 -0.00001 -0.00004 -0.00047 -0.00051 3.14017 D71 3.11327 0.00000 0.00056 0.00025 0.00081 3.11408 D72 -0.01900 -0.00000 0.00027 -0.00028 -0.00001 -0.01901 D73 2.93163 0.00005 0.00819 0.00106 0.00925 2.94089 D74 -0.20882 0.00005 0.00817 0.00135 0.00952 -0.19931 D75 -0.21974 0.00005 0.00850 0.00162 0.01011 -0.20963 D76 2.92299 0.00005 0.00847 0.00190 0.01038 2.93336 D77 3.13689 0.00000 0.00048 0.00038 0.00086 3.13775 D78 -0.01944 0.00001 0.00118 0.00032 0.00150 -0.01794 D79 -0.00583 0.00001 0.00050 0.00010 0.00060 -0.00522 D80 3.12102 0.00001 0.00120 0.00003 0.00124 3.12226 D81 -3.13989 -0.00000 -0.00053 -0.00029 -0.00081 -3.14071 D82 -0.00513 -0.00000 -0.00037 -0.00026 -0.00063 -0.00576 D83 0.00281 -0.00000 -0.00055 -0.00001 -0.00056 0.00225 D84 3.13757 -0.00001 -0.00040 0.00002 -0.00037 3.13720 D85 0.00506 -0.00001 -0.00014 -0.00008 -0.00022 0.00483 D86 3.13868 0.00000 0.00020 -0.00014 0.00006 3.13874 D87 -3.12197 -0.00001 -0.00084 -0.00001 -0.00086 -3.12283 D88 0.01165 -0.00001 -0.00050 -0.00007 -0.00057 0.01108 D89 3.13761 0.00001 0.00017 -0.00024 -0.00006 3.13755 D90 -0.00123 0.00001 -0.00018 -0.00003 -0.00021 -0.00144 D91 0.00396 0.00000 -0.00017 -0.00018 -0.00035 0.00361 D92 -3.13488 -0.00000 -0.00052 0.00003 -0.00050 -3.13538 D93 -3.14058 -0.00001 -0.00022 0.00033 0.00011 -3.14047 D94 0.00365 -0.00000 -0.00017 0.00016 -0.00001 0.00364 D95 -0.00174 -0.00000 0.00013 0.00012 0.00026 -0.00148 D96 -3.14069 0.00000 0.00018 -0.00004 0.00014 -3.14055 D97 0.00092 0.00000 0.00024 -0.00010 0.00013 0.00105 D98 -3.13380 0.00000 0.00008 -0.00014 -0.00006 -3.13386 D99 3.13986 -0.00000 0.00019 0.00006 0.00025 3.14011 D100 0.00514 0.00000 0.00003 0.00003 0.00006 0.00520 D101 3.13354 -0.00000 0.00002 0.00001 0.00003 3.13356 D102 -0.00947 -0.00000 -0.00010 0.00021 0.00011 -0.00936 D103 -0.00177 0.00002 0.00041 -0.00020 0.00021 -0.00156 D104 3.13840 0.00002 0.00029 0.00000 0.00030 3.13870 D105 0.02905 -0.00004 -0.00067 0.00059 -0.00007 0.02898 D106 -3.13384 0.00001 -0.00045 0.00024 -0.00021 -3.13405 D107 -3.11895 -0.00006 -0.00107 0.00080 -0.00027 -3.11922 D108 0.00135 -0.00002 -0.00086 0.00045 -0.00040 0.00095 D109 3.14150 -0.00001 -0.00021 0.00019 -0.00002 3.14148 D110 -0.00104 -0.00001 0.00045 -0.00033 0.00012 -0.00091 D111 0.00133 -0.00001 -0.00009 -0.00001 -0.00010 0.00123 D112 -3.14120 -0.00001 0.00057 -0.00053 0.00004 -3.14116 D113 -3.13827 -0.00001 -0.00023 0.00009 -0.00014 -3.13841 D114 -0.00113 0.00001 0.00036 -0.00028 0.00009 -0.00104 D115 0.00427 -0.00000 -0.00089 0.00060 -0.00029 0.00398 D116 3.14141 0.00001 -0.00030 0.00024 -0.00005 3.14136 D117 -0.00458 0.00001 0.00045 -0.00035 0.00010 -0.00448 D118 3.13408 0.00002 0.00073 -0.00047 0.00026 3.13434 D119 3.14152 -0.00000 -0.00015 0.00002 -0.00013 3.14139 D120 -0.00300 0.00001 0.00012 -0.00010 0.00002 -0.00298 D121 3.12237 0.00005 0.00064 -0.00052 0.00012 3.12248 D122 0.00188 0.00000 0.00042 -0.00018 0.00025 0.00213 D123 -0.01636 0.00004 0.00036 -0.00040 -0.00004 -0.01640 D124 -3.13685 -0.00001 0.00015 -0.00006 0.00009 -3.13675 Item Value Threshold Converged? Maximum Force 0.000642 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.023865 0.000006 NO RMS Displacement 0.004689 0.000004 NO Predicted change in Energy=-5.650732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903053 8.104196 6.707693 2 9 0 -1.700229 11.030307 3.028527 3 9 0 2.325308 9.168770 -0.070647 4 8 0 1.176643 8.319318 4.494878 5 7 0 1.075736 11.287579 4.983730 6 7 0 2.360308 11.070946 5.332915 7 7 0 2.157973 13.025950 4.219502 8 7 0 -0.481993 7.325085 6.510431 9 7 0 3.579092 4.012587 12.022590 10 6 0 2.965378 12.140671 4.854083 11 6 0 0.976044 12.449790 4.318918 12 6 0 0.041449 10.315616 5.240332 13 6 0 0.061447 9.134899 4.239769 14 6 0 -1.258928 8.318093 4.395069 15 6 0 -1.259204 7.087616 3.487316 16 6 0 -1.429686 7.894589 5.823585 17 6 0 -2.170021 7.376871 8.073160 18 6 0 -0.877412 7.028487 7.794831 19 6 0 2.823057 4.524641 11.308157 20 6 0 0.069520 6.385654 8.710881 21 6 0 -0.202081 6.282536 10.079253 22 6 0 0.694210 5.671130 10.933720 23 6 0 1.891328 5.152947 10.428699 24 6 0 2.176031 5.253317 9.064124 25 6 0 1.269783 5.864309 8.217961 26 6 0 0.192130 9.630086 2.811819 27 6 0 1.222378 9.172109 1.997024 28 6 0 1.320425 9.627059 0.695196 29 6 0 0.427046 10.531388 0.152739 30 6 0 -0.603027 10.998336 0.957426 31 6 0 -0.698541 10.541533 2.256505 32 1 0 4.025701 12.289657 4.974195 33 1 0 0.037731 12.826727 3.947618 34 1 0 0.989234 7.855437 5.329040 35 1 0 -2.086954 8.971812 4.122710 36 1 0 -2.725740 7.235167 8.983762 37 1 0 -1.115014 6.694073 10.485331 38 1 0 0.477910 5.598058 11.989492 39 1 0 3.100521 4.851829 8.675269 40 1 0 1.483385 5.937141 7.162113 41 1 0 1.938643 8.466353 2.385855 42 1 0 0.538980 10.861954 -0.868924 43 1 0 -1.327496 11.710665 0.591678 44 1 0 -0.912639 10.833747 5.205053 45 1 0 0.189683 9.922934 6.243424 46 1 0 -0.406401 6.453581 3.722547 47 1 0 -2.172562 6.512986 3.628632 48 1 0 -1.195452 7.384479 2.441978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.852337 0.000000 3 F 8.626412 5.410651 0.000000 4 O 4.646155 4.216164 4.783829 0.000000 5 N 5.379288 3.405141 5.621167 3.009938 0.000000 6 N 6.196338 4.669027 5.728698 3.110438 1.348698 7 N 7.485235 4.504079 5.771587 4.815726 2.185684 8 N 2.550973 5.228425 7.388552 2.793211 4.523128 9 N 9.327786 12.570314 13.206233 8.999230 10.427744 10 C 7.359856 5.131613 5.787473 4.234541 2.077336 11 C 6.295858 3.292792 5.643924 4.139082 1.342628 12 C 3.964041 2.904532 5.893876 2.414451 1.442326 13 C 3.992651 2.857128 4.868871 1.404961 2.493249 14 C 2.845545 3.068924 5.789043 2.437616 3.822960 15 C 3.755863 3.993721 5.462512 2.909575 5.032980 16 C 1.731009 4.209307 7.103907 2.956148 4.300566 17 C 1.711969 6.246329 9.473145 4.989235 5.947533 18 C 2.538158 6.277679 8.758081 4.095739 5.464150 19 C 8.171035 11.460195 12.300117 7.970635 9.422782 20 C 3.975215 7.549434 9.484173 4.768591 6.239630 21 C 4.688401 8.631252 10.850738 6.102016 7.255867 22 C 6.059654 9.846125 11.661477 6.978848 8.190997 23 C 6.748470 10.109659 11.249509 6.763647 8.242972 24 C 6.283103 9.210181 9.939673 5.592597 7.366992 25 C 4.970973 7.901819 8.985245 4.460616 6.317418 26 C 5.204453 2.364023 3.615505 2.349482 2.871453 27 C 6.352167 3.613659 2.343444 2.639814 3.662940 28 C 7.503799 4.066680 1.343999 4.021000 4.605293 29 C 7.742626 3.611700 2.347345 4.930448 4.932656 30 C 6.836062 2.344000 3.602692 4.780997 4.371846 31 C 5.532952 1.355839 4.055092 3.669450 3.338023 32 H 8.278329 6.177205 6.171038 4.910241 3.115534 33 H 6.210356 2.663147 5.895770 4.681169 2.126020 34 H 4.136722 4.754511 5.715467 0.972695 3.450553 35 H 2.846210 2.363091 6.090246 3.348929 4.013320 36 H 2.442773 7.135796 10.546764 6.045995 6.846423 37 H 4.410905 8.645770 11.374912 6.616543 7.494484 38 H 6.753446 10.702921 12.712585 8.003919 9.044818 39 H 7.105783 9.649171 9.784068 5.761984 7.690650 40 H 4.913600 7.291246 7.966498 3.589290 5.791261 41 H 6.500113 4.497586 2.584048 2.247274 3.931015 42 H 8.766867 4.498058 2.587487 5.970091 5.892608 43 H 7.272870 2.557352 4.499209 5.745164 5.024405 44 H 3.697313 2.322972 6.410107 3.345415 2.051483 45 H 3.617785 3.890193 6.707991 2.569647 2.057711 46 H 4.227163 4.806463 5.405812 2.565833 5.211031 47 H 3.542060 4.581421 6.400679 3.902614 5.931650 48 H 4.650831 3.727051 4.678966 3.273402 5.181987 6 7 8 9 10 6 N 0.000000 7 N 2.258908 0.000000 8 N 4.847339 6.687124 0.000000 9 N 9.800899 12.006184 7.605850 0.000000 10 C 1.318977 1.355844 6.149612 10.854947 0.000000 11 C 2.201269 1.318635 5.761181 11.717884 2.083124 12 C 2.440533 3.587154 3.290961 9.911716 3.468338 13 C 3.198126 4.419967 2.954092 9.959127 4.224318 14 C 4.642912 5.819789 2.462610 10.006142 5.715554 15 C 5.689818 6.890356 3.130443 10.281820 6.726702 16 C 4.969312 6.463377 1.301621 8.864844 6.187547 17 C 6.455929 8.092855 2.300922 7.743946 7.708993 18 C 5.734575 7.613547 1.376231 6.843246 7.039138 19 C 8.875346 11.088896 6.464056 1.159398 9.983949 20 C 6.213721 8.284180 2.455336 5.377357 7.508735 21 C 7.212658 9.240138 3.728505 4.819388 8.464806 22 C 7.956313 10.065619 4.866672 3.501278 9.163795 23 C 7.823662 10.030424 5.069878 2.586398 9.003234 24 C 6.913804 9.158848 4.228316 3.501501 8.110681 25 C 6.051596 8.250192 2.849254 4.820475 7.320071 26 C 3.623948 4.168693 4.409898 11.307789 4.262016 27 C 4.003578 4.546079 5.165968 11.518973 4.473611 28 C 4.967354 4.967361 6.508821 12.842652 5.130347 29 C 5.555434 5.075185 7.178230 13.904083 5.579924 30 C 5.285029 4.730272 6.659076 13.737855 5.405773 31 C 4.370484 4.264429 5.337444 12.502067 4.767489 32 H 2.094629 2.144784 6.879411 10.880681 1.077455 33 H 3.224310 2.146867 6.091485 12.467376 3.140616 34 H 3.495620 5.415831 1.959966 8.141159 4.742780 35 H 5.064494 5.870673 3.314939 10.913573 6.008547 36 H 7.342328 8.948854 3.340637 7.705220 8.573625 37 H 7.601466 9.490296 4.074153 5.620334 8.833232 38 H 8.820768 10.879749 5.824444 3.483123 9.995366 39 H 7.099061 9.357270 4.861885 3.483951 8.230854 40 H 5.520047 7.704884 2.492746 5.632063 6.782852 41 H 3.955612 4.919378 4.916716 10.742149 4.543891 42 H 6.467126 5.761605 8.246618 14.911313 6.346285 43 H 6.040568 5.199959 7.414838 14.628764 6.064797 44 H 3.284022 3.899452 3.768312 10.638735 4.107341 45 H 2.618888 4.195132 2.696527 8.934151 3.814854 46 H 5.618543 7.072412 2.921905 9.525404 6.707627 47 H 6.650301 7.843556 3.438357 10.478170 7.718225 48 H 5.881411 6.799356 4.130964 11.222925 6.764031 11 12 13 14 15 11 C 0.000000 12 C 2.505428 0.000000 13 C 3.439659 1.547779 0.000000 14 C 4.698065 2.528943 1.560346 0.000000 15 C 5.868629 3.896762 2.549838 1.529082 0.000000 16 C 5.366695 2.892369 2.504060 1.499723 2.477584 17 C 7.051706 4.642385 4.771268 3.904400 4.684359 18 C 6.701328 4.263214 4.237558 3.656093 4.324806 19 C 10.727017 8.836924 8.879362 8.879395 9.186906 20 C 7.542206 5.243100 5.248738 4.911753 5.435429 21 C 8.520825 6.303982 6.504228 6.129466 6.724529 22 C 9.475508 7.376449 7.563535 7.319502 7.827591 23 C 9.560915 7.549461 7.583355 7.506461 7.864579 24 C 8.703227 6.693631 6.543129 6.556818 6.801932 25 C 7.658811 5.494472 5.289882 5.199033 5.501933 26 C 3.291899 2.527911 1.517013 2.516659 3.004467 27 C 4.024309 3.636104 2.525678 3.554834 3.567118 28 C 4.606275 4.771599 3.793579 4.696330 4.571563 29 C 4.619384 5.106746 4.334474 5.073318 5.081576 30 C 3.987457 4.384603 3.832454 4.408095 4.703685 31 C 3.270967 3.082507 2.547457 3.135470 3.709283 32 H 3.123370 4.454428 5.119296 6.635964 7.563218 33 H 1.077208 2.824323 3.703445 4.712676 5.901806 34 H 4.704104 2.637925 1.919459 2.478020 3.006156 35 H 4.638619 2.754086 2.157760 1.089566 2.153855 36 H 7.915572 5.582094 5.820899 4.937648 5.690643 37 H 8.690538 6.477885 6.807991 6.304715 7.010555 38 H 10.297188 8.246030 8.528827 8.251694 8.804734 39 H 9.012226 7.142107 6.874178 7.024236 7.135881 40 H 7.124307 4.994343 4.559348 4.565714 4.727528 41 H 4.531125 3.894504 2.721730 3.779337 3.652446 42 H 5.442973 6.153782 5.413825 6.116644 6.037874 43 H 4.443525 5.042832 4.676783 5.097061 5.455453 44 H 2.638931 1.086273 2.183278 2.665427 4.135726 45 H 3.272169 1.087366 2.156867 2.844363 4.211227 46 H 6.182341 4.173675 2.770536 2.157660 1.088397 47 H 6.755432 4.686089 3.498388 2.163462 1.088298 48 H 5.821999 4.237013 2.806389 2.165694 1.088542 16 17 18 19 20 16 C 0.000000 17 C 2.424194 0.000000 18 C 2.222826 1.367361 0.000000 19 C 7.715109 6.597821 5.683852 0.000000 20 C 3.586221 2.530759 1.465967 4.217959 0.000000 21 C 4.713432 3.015752 2.496216 3.708351 1.398872 22 C 5.963907 4.392740 3.763646 2.446759 2.416980 23 C 6.304984 5.195090 4.256857 1.427001 2.790959 24 C 5.520744 4.937576 3.753111 2.446486 2.417511 25 C 4.140316 3.760460 2.478870 3.709000 1.398357 26 C 3.835748 6.191804 5.722119 10.255491 6.733520 27 C 4.827843 7.186841 6.528308 10.528928 7.359979 28 C 6.071650 8.466458 7.873238 11.871289 8.736284 29 C 6.523700 8.912284 8.507262 12.894388 9.516130 30 C 5.830619 8.136593 7.911075 12.680080 9.046835 31 C 4.501660 6.783348 6.560986 11.425280 7.714934 32 H 7.056864 8.492704 7.725051 10.092616 8.029411 33 H 5.477093 7.182979 7.018413 11.439414 8.011061 34 H 2.469268 4.211901 3.201303 7.085686 3.800392 35 H 2.117872 4.261078 4.327121 9.773238 5.691212 36 H 3.478694 1.076150 2.207394 6.598403 2.934214 37 H 4.824120 2.719894 2.721594 4.570763 2.155670 38 H 6.850649 5.051076 4.634458 2.667613 3.396525 39 H 6.157375 5.875115 4.619195 2.667609 3.397184 40 H 3.756227 4.031153 2.676701 4.580345 2.144495 41 H 4.846704 7.100248 6.265353 9.794220 6.915843 42 H 7.580935 9.972229 9.579264 13.916172 10.584437 43 H 6.476551 8.687012 8.602952 13.553927 9.809630 44 H 3.047715 4.664443 4.603064 9.539817 5.748129 45 H 2.629221 3.924101 3.453025 7.856701 4.314525 46 H 2.745538 4.784418 4.139549 8.467094 5.011446 47 H 2.697872 4.527708 4.393219 9.374691 5.556294 48 H 3.427878 5.714898 5.374097 10.145749 6.472785 21 22 23 24 25 21 C 0.000000 22 C 1.381039 0.000000 23 C 2.404256 1.398804 0.000000 24 C 2.783020 2.421931 1.397568 0.000000 25 C 2.409503 2.782794 2.404104 1.382240 0.000000 26 C 8.011060 9.049347 8.997161 7.885638 6.675986 27 C 8.700640 9.612510 9.364524 8.136970 7.045840 28 C 10.077915 10.994038 10.727753 9.481594 8.411471 29 C 10.815924 11.828906 11.690471 10.503798 9.356263 30 C 10.276539 11.383689 11.405937 10.317314 9.087411 31 C 8.920813 10.047618 10.125662 9.086917 7.828773 32 H 8.945460 9.508925 9.232540 8.346189 7.707283 33 H 8.971114 10.021933 10.214066 9.386559 8.260088 34 H 5.143711 6.022513 5.841554 4.704292 3.519825 35 H 6.801863 8.063449 8.377109 7.511179 6.139653 36 H 2.911436 4.236107 5.266954 5.287868 4.293007 37 H 1.080605 2.126206 3.378811 3.863494 3.393630 38 H 2.140073 1.080176 2.152196 3.400036 3.862952 39 H 3.863324 3.400322 2.151125 1.080316 2.141459 40 H 3.386708 3.862457 3.384075 2.136590 1.079697 41 H 8.278896 9.078980 8.698750 7.414798 6.421174 42 H 11.890451 12.894617 12.730197 11.523983 10.396251 43 H 10.988412 12.145826 12.252815 11.214026 9.954192 44 H 6.706432 7.877321 8.210980 7.454764 6.207729 45 H 5.302787 6.350689 6.570000 5.805794 4.640889 46 H 6.362288 7.336524 7.207197 6.053266 4.833796 47 H 6.748808 7.892491 8.037775 7.074009 5.773428 48 H 7.780040 8.866570 8.848484 7.730560 6.461446 26 27 28 29 30 26 C 0.000000 27 C 1.391059 0.000000 28 C 2.398573 1.382515 0.000000 29 C 2.817488 2.425197 1.382099 0.000000 30 C 2.437860 2.783518 2.376727 1.388025 0.000000 31 C 1.390109 2.373306 2.711120 2.385976 1.380362 32 H 5.142515 5.142108 5.719946 6.268035 6.263152 33 H 3.395937 4.308646 4.739349 4.452106 3.562981 34 H 3.181376 3.590308 4.972006 5.854132 5.614635 35 H 2.710347 3.938317 4.877236 4.951076 4.040776 36 H 7.234810 8.255537 9.528532 9.939422 9.115340 37 H 8.319350 9.146334 10.506213 11.129483 10.467559 38 H 10.028389 10.638491 12.020973 12.823769 12.330366 39 H 8.103735 8.172589 9.468534 10.584819 10.538545 40 H 5.850661 6.100106 7.447353 8.447147 8.274476 41 H 2.141501 1.078108 2.141905 3.396484 3.861533 42 H 3.896880 3.396508 2.140583 1.079629 2.158317 43 H 3.401044 3.862786 3.370996 2.159116 1.079833 44 H 2.897738 4.196521 5.175083 5.235653 4.262076 45 H 3.444078 4.434198 5.670004 6.125602 5.452216 46 H 3.358251 3.608427 4.713570 5.483309 5.323473 47 H 3.996907 4.610716 5.522993 5.915011 5.451344 48 H 2.665505 3.039655 3.796056 4.216178 3.951560 31 32 33 34 35 31 C 0.000000 32 H 5.723656 0.000000 33 H 2.936677 4.152856 0.000000 34 H 4.416352 5.385941 5.246657 0.000000 35 H 2.806143 7.006974 4.405146 3.487758 0.000000 36 H 7.765151 9.338440 8.016549 5.248119 5.201327 37 H 9.093403 9.386700 9.037697 5.688933 6.827569 38 H 10.979663 10.323696 10.822160 7.051158 8.935715 39 H 9.381158 8.359139 9.763727 4.967539 8.038031 40 H 7.072921 7.183649 7.738816 2.698926 5.585205 41 H 3.358249 5.066850 5.006538 3.152290 4.413342 42 H 3.376749 6.952525 5.225960 6.903379 5.948494 43 H 2.129343 6.942508 3.791012 6.532428 4.532800 44 H 2.970718 5.153657 2.540929 3.535933 2.453015 45 H 4.131238 4.682666 3.704839 2.397899 3.253480 46 H 4.352697 7.434376 6.392566 2.548297 3.053830 47 H 4.503850 8.578983 6.697050 3.832821 2.509436 48 H 3.201298 7.598246 5.779771 3.650997 2.477754 36 37 38 39 40 36 H 0.000000 37 H 2.267583 0.000000 38 H 4.688061 2.449725 0.000000 39 H 6.302443 4.943776 4.291739 0.000000 40 H 4.766551 4.285836 4.942625 2.466308 0.000000 41 H 8.173412 8.835570 10.128707 7.346528 5.423727 42 H 10.994881 12.207622 13.894287 11.566102 9.468012 43 H 9.613128 11.094850 13.058852 11.488925 9.187232 44 H 5.524106 6.712614 8.681859 7.995699 5.792043 45 H 4.820087 5.488311 7.197564 6.332689 4.290011 46 H 5.802637 6.804059 8.358008 6.276429 3.958360 47 H 5.431848 6.940139 8.818508 7.485546 5.116936 48 H 6.720046 8.073330 9.856291 7.982707 5.616995 41 42 43 44 45 41 H 0.000000 42 H 4.276862 0.000000 43 H 4.940880 2.517420 0.000000 44 H 4.656420 6.245094 4.714268 0.000000 45 H 4.478987 7.182566 6.118827 1.767175 0.000000 46 H 3.367080 6.434991 6.187705 4.651877 4.329728 47 H 4.718278 6.818651 6.078905 4.768804 4.903579 48 H 3.316045 5.105209 4.707115 4.428546 4.776331 46 47 48 46 H 0.000000 47 H 1.769654 0.000000 48 H 1.768906 1.767030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386678 0.0704407 0.0657940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6220957604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5822490917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-37447.chk" B after Tr= -0.005469 -0.000342 0.001218 Rot= 1.000000 0.000042 -0.000085 0.000120 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2749 2633. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990133 A.U. after 8 cycles NFock= 8 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 -0.000049183 0.000063281 0.000009461 2 9 0.000070263 -0.000087273 -0.000003845 3 9 0.000066584 -0.000033685 -0.000037166 4 8 -0.000031241 -0.000130988 0.000070697 5 7 0.000112636 0.000214852 -0.000049763 6 7 0.000034937 -0.000083640 0.000040365 7 7 0.000030165 0.000152651 -0.000055472 8 7 -0.000036260 0.000038529 -0.000022739 9 7 0.000073762 0.000035165 0.000041709 10 6 -0.000140762 -0.000101613 0.000034706 11 6 0.000040357 -0.000079953 0.000025077 12 6 -0.000029353 -0.000131841 0.000031679 13 6 -0.000030998 0.000108674 -0.000044885 14 6 -0.000070036 -0.000047389 -0.000044568 15 6 0.000051990 0.000011189 -0.000008980 16 6 0.000149604 -0.000005211 -0.000024310 17 6 0.000015045 0.000019166 -0.000064824 18 6 0.000029029 -0.000042907 0.000042092 19 6 -0.000117846 -0.000113822 -0.000052831 20 6 0.000017246 0.000006980 -0.000023218 21 6 -0.000020852 -0.000014942 -0.000066963 22 6 0.000082433 -0.000028513 0.000033981 23 6 0.000004094 0.000056638 0.000008158 24 6 0.000046075 -0.000032889 0.000055704 25 6 -0.000065097 0.000058934 0.000021124 26 6 -0.000077084 0.000028360 0.000026084 27 6 -0.000001076 0.000016527 -0.000073113 28 6 -0.000060143 0.000019714 0.000125162 29 6 -0.000028367 0.000006622 -0.000016579 30 6 0.000027105 -0.000003381 -0.000047571 31 6 -0.000011815 0.000035152 0.000125942 32 1 -0.000006338 -0.000009941 -0.000014382 33 1 -0.000036672 -0.000028457 -0.000040947 34 1 0.000046480 0.000020814 0.000018903 35 1 -0.000006910 0.000071471 -0.000007850 36 1 -0.000003496 0.000004524 -0.000025431 37 1 0.000001393 -0.000009062 0.000001383 38 1 0.000010189 -0.000003448 -0.000019342 39 1 -0.000026868 0.000002590 0.000009203 40 1 -0.000015723 -0.000008018 0.000014950 41 1 0.000007864 -0.000017902 -0.000029534 42 1 -0.000009027 0.000003971 -0.000000119 43 1 0.000006017 0.000001931 0.000005538 44 1 0.000021491 0.000008470 0.000018469 45 1 0.000005159 0.000030532 0.000008662 46 1 -0.000032184 -0.000013375 -0.000011491 47 1 -0.000033670 -0.000003514 -0.000007950 48 1 -0.000008916 0.000015026 0.000024825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214852 RMS 0.000053729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178280 RMS 0.000040397 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= -4.17D-06 DEPred=-5.65D-06 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 3.5676D-01 7.6433D-02 Trust test= 7.38D-01 RLast= 2.55D-02 DXMaxT set to 2.12D-01 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00185 0.00377 0.00402 0.00756 0.00867 Eigenvalues --- 0.01059 0.01221 0.01387 0.01673 0.01726 Eigenvalues --- 0.01800 0.01815 0.01848 0.01951 0.02109 Eigenvalues --- 0.02124 0.02184 0.02191 0.02210 0.02225 Eigenvalues --- 0.02227 0.02242 0.02255 0.02261 0.02267 Eigenvalues --- 0.02281 0.02292 0.02299 0.02312 0.02317 Eigenvalues --- 0.02325 0.02337 0.02470 0.02494 0.02560 Eigenvalues --- 0.02670 0.03538 0.04530 0.04930 0.05152 Eigenvalues --- 0.05451 0.05637 0.05695 0.05926 0.05972 Eigenvalues --- 0.07053 0.07366 0.08114 0.09666 0.12756 Eigenvalues --- 0.15808 0.15859 0.15972 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16015 0.16042 0.16108 0.16133 0.16943 Eigenvalues --- 0.18891 0.19387 0.20605 0.22008 0.22371 Eigenvalues --- 0.22404 0.22937 0.23425 0.23539 0.23812 Eigenvalues --- 0.24111 0.24530 0.24595 0.24994 0.24998 Eigenvalues --- 0.25002 0.25107 0.25436 0.25990 0.26649 Eigenvalues --- 0.27942 0.29136 0.29518 0.30107 0.31046 Eigenvalues --- 0.31136 0.33552 0.34875 0.34894 0.34976 Eigenvalues --- 0.35049 0.35108 0.35354 0.35583 0.35834 Eigenvalues --- 0.35949 0.35976 0.35996 0.36026 0.36037 Eigenvalues --- 0.36220 0.36312 0.36423 0.36481 0.38322 Eigenvalues --- 0.39038 0.39895 0.41253 0.42173 0.42920 Eigenvalues --- 0.43579 0.44071 0.45141 0.46101 0.46454 Eigenvalues --- 0.47290 0.47453 0.47499 0.47908 0.48184 Eigenvalues --- 0.48423 0.48883 0.49815 0.50075 0.53115 Eigenvalues --- 0.53415 0.53713 0.54554 0.56739 0.60233 Eigenvalues --- 0.64348 0.67648 1.28598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.33749495D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02042 0.07826 0.84339 -0.40259 -0.21169 RFO-DIIS coefs: -0.42111 0.04619 0.02653 0.06731 -0.04672 Iteration 1 RMS(Cart)= 0.00398271 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27113 0.00000 0.00012 -0.00015 -0.00004 3.27110 R2 3.23515 -0.00002 -0.00020 0.00012 -0.00008 3.23508 R3 2.56216 -0.00009 -0.00001 -0.00001 -0.00003 2.56214 R4 2.53979 0.00008 -0.00010 0.00003 -0.00007 2.53972 R5 2.65499 0.00009 -0.00017 0.00006 -0.00011 2.65488 R6 1.83813 -0.00000 -0.00005 0.00002 -0.00003 1.83809 R7 2.54867 -0.00006 0.00063 -0.00067 -0.00003 2.54864 R8 2.53720 -0.00004 -0.00028 0.00035 0.00006 2.53726 R9 2.72560 0.00006 -0.00001 -0.00004 -0.00006 2.72554 R10 2.49250 -0.00003 0.00008 -0.00010 -0.00001 2.49249 R11 2.56217 0.00007 -0.00006 0.00009 0.00003 2.56220 R12 2.49186 -0.00000 0.00064 -0.00070 -0.00005 2.49181 R13 2.45971 0.00001 -0.00003 0.00006 0.00003 2.45974 R14 2.60070 0.00004 0.00006 -0.00001 0.00005 2.60075 R15 2.19094 0.00006 0.00004 -0.00002 0.00003 2.19097 R16 2.03610 -0.00001 0.00023 -0.00023 -0.00000 2.03609 R17 2.03563 0.00004 -0.00001 0.00002 0.00001 2.03564 R18 2.92488 -0.00001 -0.00025 0.00030 0.00005 2.92493 R19 2.05276 -0.00001 -0.00009 0.00006 -0.00003 2.05272 R20 2.05482 -0.00000 0.00001 0.00002 0.00003 2.05485 R21 2.94863 -0.00008 0.00031 -0.00021 0.00011 2.94873 R22 2.86674 -0.00008 0.00069 -0.00063 0.00006 2.86680 R23 2.88955 0.00001 -0.00007 0.00005 -0.00002 2.88953 R24 2.83407 -0.00007 0.00020 -0.00023 -0.00003 2.83404 R25 2.05898 0.00005 -0.00010 0.00008 -0.00002 2.05897 R26 2.05677 -0.00001 0.00003 -0.00004 -0.00001 2.05676 R27 2.05659 0.00003 -0.00018 0.00015 -0.00003 2.05656 R28 2.05705 -0.00002 0.00010 -0.00009 0.00001 2.05706 R29 2.58394 0.00001 0.00003 0.00002 0.00005 2.58398 R30 2.03363 -0.00002 0.00008 -0.00010 -0.00002 2.03361 R31 2.77028 0.00004 -0.00015 0.00021 0.00007 2.77035 R32 2.69664 0.00000 -0.00023 0.00015 -0.00008 2.69656 R33 2.64348 -0.00001 0.00025 -0.00015 0.00009 2.64358 R34 2.64251 -0.00005 0.00036 -0.00029 0.00008 2.64259 R35 2.60979 0.00007 -0.00027 0.00022 -0.00005 2.60973 R36 2.04205 -0.00000 -0.00004 0.00001 -0.00004 2.04201 R37 2.64336 -0.00006 0.00039 -0.00032 0.00007 2.64342 R38 2.04124 -0.00002 0.00006 -0.00006 0.00000 2.04124 R39 2.64102 -0.00004 0.00019 -0.00019 -0.00000 2.64102 R40 2.61206 0.00007 -0.00026 0.00024 -0.00002 2.61204 R41 2.04150 -0.00003 0.00011 -0.00010 0.00001 2.04151 R42 2.04033 -0.00002 -0.00002 -0.00003 -0.00005 2.04028 R43 2.62872 0.00002 0.00018 -0.00014 0.00004 2.62876 R44 2.62693 -0.00012 0.00004 -0.00010 -0.00006 2.62686 R45 2.61257 -0.00006 0.00023 -0.00019 0.00004 2.61261 R46 2.03733 0.00001 -0.00010 0.00009 -0.00000 2.03733 R47 2.61179 0.00003 0.00006 -0.00002 0.00005 2.61183 R48 2.62299 -0.00002 -0.00005 0.00003 -0.00002 2.62297 R49 2.04020 0.00000 0.00004 -0.00003 0.00002 2.04022 R50 2.60851 0.00003 0.00001 -0.00000 0.00001 2.60851 R51 2.04059 -0.00001 -0.00000 -0.00000 -0.00001 2.04058 A1 1.56227 -0.00004 0.00023 -0.00025 -0.00001 1.56226 A2 1.85420 0.00006 -0.00057 0.00066 0.00009 1.85429 A3 1.91554 0.00009 -0.00127 0.00126 -0.00001 1.91553 A4 2.12786 -0.00001 0.00118 -0.00107 0.00011 2.12797 A5 2.23722 -0.00009 0.00013 -0.00021 -0.00008 2.23714 A6 1.78510 -0.00011 0.00241 -0.00239 0.00003 1.78513 A7 1.78563 -0.00011 0.00185 -0.00182 0.00002 1.78565 A8 1.95797 -0.00001 -0.00027 0.00025 -0.00002 1.95795 A9 2.01117 0.00012 -0.00268 0.00265 -0.00003 2.01115 A10 2.12131 -0.00005 0.00138 -0.00139 -0.00001 2.12130 A11 2.15067 -0.00006 0.00129 -0.00125 0.00004 2.15071 A12 1.92730 0.00002 -0.00031 0.00030 -0.00001 1.92729 A13 2.13916 -0.00004 -0.00025 0.00031 0.00006 2.13922 A14 2.21664 0.00002 0.00056 -0.00061 -0.00005 2.21659 A15 1.97121 -0.00002 -0.00060 0.00055 -0.00005 1.97116 A16 1.87825 -0.00003 0.00048 -0.00067 -0.00020 1.87805 A17 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0.00001 -0.00021 0.00027 0.00007 0.00563 D25 3.13346 0.00003 -0.00016 0.00004 -0.00012 3.13334 D26 -0.00682 0.00003 -0.00035 0.00101 0.00066 -0.00616 D27 -3.14035 0.00004 -0.00163 0.00136 -0.00027 -3.14063 D28 0.01090 -0.00001 -0.00003 -0.00015 -0.00019 0.01072 D29 -3.13854 -0.00001 0.00023 -0.00020 0.00003 -3.13851 D30 1.24631 0.00008 0.00272 0.00023 0.00295 1.24927 D31 -2.92561 0.00010 0.00207 0.00089 0.00297 -2.92265 D32 -0.81396 0.00001 0.00193 0.00065 0.00259 -0.81138 D33 -2.92888 0.00002 0.00264 -0.00015 0.00248 -2.92639 D34 -0.81762 0.00004 0.00199 0.00050 0.00249 -0.81512 D35 1.29403 -0.00005 0.00185 0.00026 0.00211 1.29615 D36 -0.84508 0.00003 0.00222 0.00012 0.00234 -0.84274 D37 1.26618 0.00005 0.00158 0.00078 0.00235 1.26853 D38 -2.90536 -0.00004 0.00144 0.00054 0.00197 -2.90338 D39 -0.98066 -0.00002 0.00051 0.00049 0.00100 -0.97965 D40 1.14375 -0.00000 0.00042 0.00069 0.00111 1.14486 D41 -3.07573 -0.00002 0.00058 0.00045 0.00104 -3.07469 D42 -3.08275 -0.00006 0.00118 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3.09507 D61 -1.09482 -0.00000 -0.00019 0.00077 0.00058 -1.09424 D62 1.00070 -0.00002 -0.00012 0.00066 0.00054 1.00124 D63 2.29609 -0.00002 -0.00312 0.00048 -0.00264 2.29345 D64 -0.85432 -0.00003 -0.00173 0.00010 -0.00162 -0.85594 D65 -1.84738 0.00001 -0.00356 0.00078 -0.00278 -1.85015 D66 1.28540 0.00000 -0.00217 0.00041 -0.00176 1.28364 D67 0.24341 0.00002 -0.00348 0.00091 -0.00258 0.24083 D68 -2.90700 0.00001 -0.00209 0.00054 -0.00156 -2.90856 D69 -0.00993 -0.00001 0.00040 -0.00077 -0.00036 -0.01029 D70 3.14017 -0.00001 0.00012 -0.00071 -0.00060 3.13957 D71 3.11408 -0.00000 0.00046 -0.00008 0.00038 3.11446 D72 -0.01901 -0.00000 0.00017 -0.00002 0.00015 -0.01886 D73 2.94089 0.00003 0.00609 0.00067 0.00676 2.94765 D74 -0.19931 0.00003 0.00609 0.00069 0.00678 -0.19252 D75 -0.20963 0.00003 0.00639 0.00061 0.00700 -0.20262 D76 2.93336 0.00002 0.00639 0.00063 0.00703 2.94039 D77 3.13775 -0.00000 0.00039 0.00006 0.00045 3.13820 D78 -0.01794 -0.00000 0.00095 -0.00008 0.00087 -0.01708 D79 -0.00522 0.00000 0.00039 0.00004 0.00042 -0.00480 D80 3.12226 0.00000 0.00095 -0.00010 0.00084 3.12311 D81 -3.14071 0.00001 -0.00043 0.00008 -0.00035 -3.14106 D82 -0.00576 -0.00000 -0.00032 -0.00003 -0.00035 -0.00610 D83 0.00225 0.00000 -0.00043 0.00010 -0.00033 0.00192 D84 3.13720 -0.00001 -0.00032 -0.00001 -0.00032 3.13688 D85 0.00483 -0.00001 -0.00009 -0.00016 -0.00025 0.00458 D86 3.13874 0.00000 0.00017 -0.00011 0.00005 3.13879 D87 -3.12283 -0.00001 -0.00065 -0.00002 -0.00067 -3.12350 D88 0.01108 -0.00000 -0.00040 0.00003 -0.00037 0.01071 D89 3.13755 0.00001 0.00008 0.00006 0.00014 3.13769 D90 -0.00144 0.00001 -0.00017 0.00015 -0.00002 -0.00146 D91 0.00361 0.00000 -0.00017 0.00000 -0.00016 0.00345 D92 -3.13538 -0.00000 -0.00042 0.00010 -0.00032 -3.13570 D93 -3.14047 -0.00001 -0.00013 0.00008 -0.00005 -3.14052 D94 0.00364 -0.00000 -0.00008 0.00002 -0.00006 0.00358 D95 -0.00148 -0.00000 0.00013 -0.00002 0.00011 -0.00137 D96 -3.14055 0.00000 0.00017 -0.00008 0.00009 -3.14046 D97 0.00105 -0.00000 0.00018 -0.00011 0.00007 0.00112 D98 -3.13386 0.00001 0.00006 -0.00000 0.00006 -3.13379 D99 3.14011 -0.00001 0.00014 -0.00005 0.00008 3.14020 D100 0.00520 0.00000 0.00002 0.00006 0.00008 0.00528 D101 3.13356 0.00000 -0.00001 0.00016 0.00016 3.13372 D102 -0.00936 0.00000 0.00006 0.00007 0.00013 -0.00924 D103 -0.00156 0.00000 0.00025 -0.00011 0.00014 -0.00142 D104 3.13870 0.00001 0.00031 -0.00021 0.00011 3.13881 D105 0.02898 -0.00002 -0.00034 -0.00004 -0.00038 0.02860 D106 -3.13405 0.00000 -0.00035 0.00019 -0.00017 -3.13422 D107 -3.11922 -0.00002 -0.00060 0.00024 -0.00036 -3.11957 D108 0.00095 0.00000 -0.00061 0.00046 -0.00015 0.00080 D109 3.14148 -0.00000 -0.00014 0.00010 -0.00005 3.14143 D110 -0.00091 -0.00001 0.00039 -0.00042 -0.00003 -0.00094 D111 0.00123 -0.00000 -0.00021 0.00019 -0.00002 0.00121 D112 -3.14116 -0.00001 0.00032 -0.00032 0.00000 -3.14116 D113 -3.13841 0.00000 -0.00013 0.00008 -0.00006 -3.13847 D114 -0.00104 0.00000 0.00032 -0.00029 0.00003 -0.00100 D115 0.00398 0.00001 -0.00067 0.00059 -0.00008 0.00391 D116 3.14136 0.00001 -0.00021 0.00023 0.00001 3.14137 D117 -0.00448 0.00000 0.00030 -0.00023 0.00007 -0.00441 D118 3.13434 0.00000 0.00051 -0.00037 0.00014 3.13448 D119 3.14139 0.00000 -0.00016 0.00013 -0.00002 3.14136 D120 -0.00298 0.00000 0.00005 -0.00001 0.00005 -0.00293 D121 3.12248 0.00001 0.00032 -0.00007 0.00025 3.12273 D122 0.00213 -0.00001 0.00033 -0.00029 0.00004 0.00217 D123 -0.01640 0.00001 0.00012 0.00006 0.00018 -0.01622 D124 -3.13675 -0.00001 0.00013 -0.00016 -0.00002 -3.13678 Item Value Threshold Converged? Maximum Force 0.000178 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.021357 0.000006 NO RMS Displacement 0.003983 0.000004 NO Predicted change in Energy=-1.278362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900925 8.110152 6.709509 2 9 0 -1.699268 11.029128 3.030234 3 9 0 2.325201 9.169734 -0.071599 4 8 0 1.177532 8.317117 4.494326 5 7 0 1.076411 11.287516 4.981444 6 7 0 2.362438 11.071808 5.325742 7 7 0 2.153993 13.028219 4.215961 8 7 0 -0.482073 7.324461 6.510935 9 7 0 3.577511 4.011274 12.023746 10 6 0 2.964637 12.142904 4.846377 11 6 0 0.973089 12.450596 4.318643 12 6 0 0.043970 10.314306 5.240566 13 6 0 0.062974 9.133669 4.239847 14 6 0 -1.258010 8.317795 4.395431 15 6 0 -1.258794 7.086844 3.488333 16 6 0 -1.428969 7.895561 5.824283 17 6 0 -2.168886 7.381562 8.074783 18 6 0 -0.877298 7.029784 7.795864 19 6 0 2.820873 4.521762 11.308807 20 6 0 0.068870 6.385565 8.711787 21 6 0 -0.205514 6.276964 10.079230 22 6 0 0.690315 5.664775 10.933577 23 6 0 1.889739 5.150986 10.429442 24 6 0 2.177128 5.256535 9.065822 25 6 0 1.271349 5.868367 8.219780 26 6 0 0.193180 9.629431 2.812020 27 6 0 1.223075 9.171866 1.996516 28 6 0 1.320662 9.627573 0.694898 29 6 0 0.427062 10.532286 0.153385 30 6 0 -0.602719 10.998725 0.958724 31 6 0 -0.697720 10.541127 2.257565 32 1 0 4.025228 12.292827 4.962893 33 1 0 0.033069 12.827132 3.951264 34 1 0 0.990017 7.852962 5.328292 35 1 0 -2.085600 8.971836 4.122553 36 1 0 -2.724445 7.242319 8.985848 37 1 0 -1.120449 6.684409 10.484876 38 1 0 0.471730 5.587476 11.988578 39 1 0 3.103315 4.858399 8.677546 40 1 0 1.487137 5.945071 7.164678 41 1 0 1.939443 8.465846 2.384678 42 1 0 0.538598 10.863451 -0.868137 43 1 0 -1.327377 11.711203 0.593655 44 1 0 -0.910751 10.831355 5.207142 45 1 0 0.194525 9.921923 6.243445 46 1 0 -0.406749 6.452116 3.724413 47 1 0 -2.172780 6.513174 3.629372 48 1 0 -1.194102 7.383121 2.442879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847831 0.000000 3 F 8.626617 5.410643 0.000000 4 O 4.645824 4.215987 4.784534 0.000000 5 N 5.375969 3.402701 5.619405 3.011773 0.000000 6 N 6.195902 4.665687 5.722810 3.111844 1.348680 7 N 7.480465 4.499992 5.770648 4.819278 2.185680 8 N 2.550997 5.226988 7.390235 2.793988 4.524823 9 N 9.328025 12.568927 13.208911 8.999574 10.430398 10 C 7.357932 5.127464 5.782310 4.237255 2.077338 11 C 6.289967 3.289690 5.645041 4.142259 1.342660 12 C 3.960870 2.904379 5.893484 2.414663 1.442295 13 C 3.991430 2.856821 4.869038 1.404904 2.493207 14 C 2.845565 3.067539 5.789608 2.437550 3.822587 15 C 3.757622 3.993178 5.464117 2.908828 5.032713 16 C 1.730991 4.207019 7.104839 2.956408 4.300310 17 C 1.711928 6.242816 9.474066 4.989334 5.946190 18 C 2.538194 6.275477 8.759701 4.096304 5.464999 19 C 8.171234 11.459156 12.302966 7.971351 9.426245 20 C 3.975299 7.547783 9.486332 4.769382 6.241773 21 C 4.688373 8.631495 10.854122 6.104604 7.261982 22 C 6.059672 9.846279 11.664968 6.981136 8.197083 23 C 6.748706 10.108502 11.252192 6.764409 8.246162 24 C 6.283468 9.207475 9.941203 5.591505 7.366577 25 C 4.971356 7.898696 8.986467 4.459169 6.316011 26 C 5.203087 2.363922 3.615535 2.349738 2.869799 27 C 6.351922 3.613597 2.343455 2.640402 3.661595 28 C 7.503327 4.066710 1.343961 4.021621 4.603210 29 C 7.741123 3.611702 2.347360 4.930918 4.929724 30 C 6.833530 2.344035 3.602705 4.781296 4.368655 31 C 5.530240 1.355825 4.055092 3.669590 3.335289 32 H 8.277501 6.172679 6.163595 4.912758 3.115529 33 H 6.202107 2.661223 5.900326 4.684543 2.126088 34 H 4.136827 4.754088 5.716242 0.972677 3.453104 35 H 2.845979 2.361115 6.089764 3.348866 4.012278 36 H 2.442540 7.131637 10.547568 6.046022 6.844368 37 H 4.410922 8.647734 11.379302 6.620660 7.503503 38 H 6.753315 10.704052 12.716752 8.007054 9.052956 39 H 7.106192 9.645457 9.784713 5.759402 7.687852 40 H 4.914249 7.286594 7.966462 3.585142 5.785925 41 H 6.500757 4.497485 2.584098 2.247942 3.930628 42 H 8.765369 4.498088 2.587489 5.970600 5.889539 43 H 7.269614 2.557430 4.499217 5.745400 5.020995 44 H 3.690914 2.323747 6.410731 3.345209 2.051300 45 H 3.616841 3.890640 6.707111 2.569265 2.057963 46 H 4.228570 4.806405 5.409131 2.565335 5.211620 47 H 3.545106 4.580068 6.402057 3.902172 5.931246 48 H 4.652521 3.727404 4.679752 3.271916 5.181104 6 7 8 9 10 6 N 0.000000 7 N 2.258896 0.000000 8 N 4.851653 6.689440 0.000000 9 N 9.807690 12.012211 7.605821 0.000000 10 C 1.318970 1.355858 6.153695 10.863408 0.000000 11 C 2.201272 1.318607 5.762023 11.720656 2.083132 12 C 2.440566 3.587107 3.290856 9.910885 3.468350 13 C 3.197357 4.420459 2.954345 9.958915 4.224101 14 C 4.643028 5.819112 2.462549 10.005977 5.715380 15 C 5.689405 6.890319 3.129837 10.281160 6.726470 16 C 4.971103 6.462855 1.301637 8.864867 6.188700 17 C 6.458177 8.090892 2.300917 7.744303 7.710127 18 C 5.738932 7.614831 1.376256 6.843369 7.043006 19 C 8.883149 11.095630 6.464066 1.159412 9.993272 20 C 6.219858 8.287644 2.455364 5.377442 7.514907 21 C 7.223611 9.247953 3.729137 4.819312 8.475958 22 C 7.967422 10.074176 4.867116 3.501204 9.175658 23 C 7.831177 10.036333 5.069930 2.586372 9.011822 24 C 6.916642 9.160827 4.227898 3.501579 8.114553 25 C 6.053241 8.250643 2.848657 4.820512 7.322355 26 C 3.620074 4.167446 4.410309 11.308106 4.258772 27 C 3.998959 4.545768 5.167244 11.520434 4.470103 28 C 4.961434 4.965553 6.510028 12.844414 5.124873 29 C 5.548878 5.071144 7.178796 13.905193 5.572931 30 C 5.279048 4.725240 6.658965 13.738031 5.398983 31 C 4.365765 4.260658 5.337097 12.501795 4.762405 32 H 2.094616 2.144815 6.884538 10.892208 1.077454 33 H 3.224332 2.146816 6.090704 12.467854 3.140619 34 H 3.499216 5.419908 1.960869 8.141424 4.747101 35 H 5.063852 5.868315 3.315043 10.913608 6.007037 36 H 7.344232 8.945816 3.340685 7.706044 8.574183 37 H 7.615539 9.500800 4.075463 5.620018 8.847359 38 H 8.834367 10.890741 5.825069 3.483034 10.009958 39 H 7.098587 9.356972 4.861139 3.484183 8.231714 40 H 5.516455 7.701339 2.491563 5.632030 6.780167 41 H 3.952192 4.920861 4.918587 10.744213 4.542218 42 H 6.460182 5.757063 8.247237 14.912678 6.338639 43 H 6.034584 5.193800 7.414327 14.628527 6.057507 44 H 3.284151 3.898885 3.765893 10.635981 4.107182 45 H 2.619974 4.195150 2.697433 8.932650 3.815505 46 H 5.619093 7.074189 2.920850 9.524230 6.708958 47 H 6.650340 7.842886 3.438034 10.478113 7.718032 48 H 5.879310 6.798580 4.130315 11.221882 6.762207 11 12 13 14 15 11 C 0.000000 12 C 2.505383 0.000000 13 C 3.440426 1.547806 0.000000 14 C 4.697206 2.528924 1.560402 0.000000 15 C 5.868607 3.896668 2.549771 1.529074 0.000000 16 C 5.365183 2.891471 2.503846 1.499709 2.477830 17 C 7.048100 4.640098 4.770516 3.904339 4.685152 18 C 6.700761 4.262202 4.237417 3.656072 4.324768 19 C 10.730476 8.836759 8.879521 8.879298 9.186030 20 C 7.543337 5.242614 5.248844 4.911726 5.434975 21 C 8.525679 6.306745 6.506247 6.130115 6.723483 22 C 9.480753 7.378772 7.565237 7.319962 7.826427 23 C 9.563808 7.549250 7.583530 7.506417 7.863829 24 C 8.702869 6.690590 6.541548 6.556222 6.801763 25 C 7.657256 5.490769 5.287933 5.198365 5.502081 26 C 3.291983 2.527678 1.517044 2.516651 3.005058 27 C 4.025524 3.635838 2.525832 3.555280 3.568264 28 C 4.606712 4.771230 3.793729 4.696702 4.572984 29 C 4.618164 5.106240 4.334496 5.073302 5.082820 30 C 3.984991 4.384154 3.832407 4.407692 4.704484 31 C 3.268902 3.082182 2.547359 3.134901 3.709672 32 H 3.123380 4.454443 5.118841 6.635925 7.562901 33 H 1.077212 2.824308 3.704841 4.711506 5.902043 34 H 4.707220 2.638354 1.919461 2.477888 3.004919 35 H 4.636357 2.754496 2.157850 1.089558 2.153841 36 H 7.910798 5.579280 5.819917 4.937511 5.691658 37 H 8.697945 6.483426 6.811737 6.306205 7.009473 38 H 10.304449 8.249943 8.531436 8.252425 8.803237 39 H 9.009959 7.137181 6.871302 7.023183 7.135958 40 H 7.119412 4.987500 4.555221 4.564470 4.728562 41 H 4.533464 3.894318 2.721906 3.780047 3.653549 42 H 5.441553 6.153249 5.413858 6.116642 6.039223 43 H 4.440088 5.042390 4.676694 5.096423 5.456057 44 H 2.638224 1.086255 2.183103 2.664104 4.134828 45 H 3.271882 1.087381 2.157095 2.845741 4.211941 46 H 6.183756 4.173533 2.770747 2.157701 1.088392 47 H 6.754596 4.685992 3.498323 2.163402 1.088283 48 H 5.821899 4.236946 2.806020 2.165677 1.088549 16 17 18 19 20 16 C 0.000000 17 C 2.424134 0.000000 18 C 2.222846 1.367386 0.000000 19 C 7.715160 6.598111 5.683961 0.000000 20 C 3.586264 2.530877 1.466004 4.218032 0.000000 21 C 4.713945 3.015423 2.496356 3.708317 1.398921 22 C 5.964282 4.392618 3.763762 2.446744 2.417040 23 C 6.305078 5.195414 4.257007 1.426960 2.791073 24 C 5.520505 4.938192 3.753228 2.446483 2.417602 25 C 4.140004 3.761117 2.478967 3.708970 1.398399 26 C 3.835544 6.191038 5.722131 10.256142 6.733897 27 C 4.828467 7.187206 6.529358 10.530679 7.361422 28 C 6.072144 8.466654 7.874214 11.873289 8.737741 29 C 6.523515 8.911485 8.507430 12.895742 9.516819 30 C 5.829750 8.134805 7.910396 12.680546 9.046671 31 C 4.500581 6.781387 6.560071 11.425333 7.714489 32 H 7.058768 8.495377 7.730466 10.104976 8.037582 33 H 5.474135 7.176786 7.015622 11.440475 8.009847 34 H 2.469680 4.212375 3.202093 7.086289 3.801290 35 H 2.117880 4.260990 4.327213 9.773376 5.691363 36 H 3.478574 1.076138 2.207529 6.599100 2.934577 37 H 4.825267 2.719152 2.721983 4.570550 2.155837 38 H 6.851164 5.050682 4.634542 2.667641 3.396557 39 H 6.156872 5.875864 4.619259 2.667701 3.397244 40 H 3.755629 4.032159 2.676855 4.580225 2.144542 41 H 4.847918 7.101503 6.267155 9.796571 6.918014 42 H 7.580777 9.971452 9.579493 13.917750 10.585228 43 H 6.475254 8.684539 8.601748 13.553986 9.808975 44 H 3.044389 4.659115 4.599407 9.537626 5.745194 45 H 2.630128 3.923385 3.453009 7.856038 4.314433 46 H 2.745528 4.784843 4.139062 8.465627 5.010444 47 H 2.698496 4.529436 4.393724 9.374220 5.556277 48 H 3.428068 5.715641 5.373980 10.144559 6.472204 21 22 23 24 25 21 C 0.000000 22 C 1.381012 0.000000 23 C 2.404280 1.398839 0.000000 24 C 2.783030 2.421937 1.397566 0.000000 25 C 2.409488 2.782759 2.404090 1.382231 0.000000 26 C 8.013135 9.051261 8.997772 7.884688 6.674722 27 C 8.703539 9.615331 9.366224 8.137268 7.045882 28 C 10.080748 10.996893 10.729633 9.482187 8.411772 29 C 10.818055 11.831082 11.691671 10.503705 9.355837 30 C 10.277958 11.385106 11.406266 10.316265 9.086013 31 C 8.922096 10.048813 10.125618 9.085375 7.826872 32 H 8.959167 9.523748 9.243882 8.352179 7.711345 33 H 8.972937 10.024172 10.214560 9.384542 8.256995 34 H 5.146307 6.024716 5.842252 4.703169 3.518304 35 H 6.802872 8.064267 8.377295 7.510674 6.139046 36 H 2.910740 4.235904 5.267669 5.289154 4.294295 37 H 1.080586 2.125995 3.378712 3.863490 3.393712 38 H 2.140015 1.080176 2.152250 3.400059 3.862917 39 H 3.863340 3.400366 2.151165 1.080321 2.141422 40 H 3.386714 3.862394 3.383983 2.136473 1.079670 41 H 8.282402 9.082400 8.701092 7.415785 6.421967 42 H 11.892620 12.896887 12.731580 11.524141 10.396058 43 H 10.989343 12.146784 12.252714 11.212578 9.952381 44 H 6.706495 7.877120 8.208639 7.450035 6.202322 45 H 5.306506 6.353460 6.569487 5.801928 4.636460 46 H 6.360415 7.334542 7.205846 6.052808 4.833746 47 H 6.747340 7.891039 8.037447 7.075014 5.774914 48 H 7.779123 8.865421 8.847468 7.729873 6.461076 26 27 28 29 30 26 C 0.000000 27 C 1.391077 0.000000 28 C 2.398630 1.382534 0.000000 29 C 2.817479 2.425183 1.382123 0.000000 30 C 2.437853 2.783514 2.376774 1.388014 0.000000 31 C 1.390077 2.373284 2.711158 2.385956 1.380365 32 H 5.138534 5.137300 5.712621 6.259208 6.255075 33 H 3.398354 4.312554 4.743310 4.454821 3.564070 34 H 3.181575 3.590899 4.972616 5.854516 5.614780 35 H 2.709753 3.937940 4.876621 4.950027 4.039434 36 H 7.233740 8.255715 9.528493 9.938223 9.113014 37 H 8.322950 9.150509 10.510229 11.132864 10.470384 38 H 10.031162 10.642071 12.024569 12.826727 12.332629 39 H 8.101607 8.171748 9.468133 10.583792 10.536532 40 H 5.847604 6.098511 7.446247 8.445386 8.271686 41 H 2.141491 1.078108 2.141928 3.396489 3.861528 42 H 3.896880 3.396499 2.140583 1.079638 2.158315 43 H 3.401031 3.862779 3.371035 2.159106 1.079829 44 H 2.898257 4.197051 5.175774 5.236377 4.262857 45 H 3.443869 4.433611 5.669321 6.124986 5.451915 46 H 3.359718 3.610955 4.716507 5.485915 5.325326 47 H 3.997110 4.611582 5.524017 5.915651 5.451387 48 H 2.665843 3.039999 3.796978 4.217486 3.952852 31 32 33 34 35 31 C 0.000000 32 H 5.717823 0.000000 33 H 2.937429 4.152856 0.000000 34 H 4.416340 5.390586 5.249221 0.000000 35 H 2.804829 7.005524 4.402432 3.487851 0.000000 36 H 7.762702 9.340765 8.008811 5.248603 5.201057 37 H 9.096242 9.403437 9.041667 5.692973 6.829568 38 H 10.981753 10.341630 10.826055 7.054109 8.936900 39 H 9.378563 8.361776 9.760373 4.964972 8.036988 40 H 7.069449 7.182184 7.733248 2.694345 5.583931 41 H 3.358210 5.063939 5.010915 3.153078 4.413298 42 H 3.376742 6.942667 5.228597 6.903807 5.947403 43 H 2.129352 6.933896 3.790731 6.532467 4.531242 44 H 2.971468 5.153586 2.539911 3.535311 2.452431 45 H 4.131193 4.683512 3.704106 2.398106 3.255736 46 H 4.353886 7.435735 6.394196 2.546714 3.053858 47 H 4.503561 8.578926 6.695928 3.832055 2.509152 48 H 3.202146 7.595860 5.780867 3.649210 2.477919 36 37 38 39 40 36 H 0.000000 37 H 2.265204 0.000000 38 H 4.687262 2.449371 0.000000 39 H 6.304039 4.943778 4.291820 0.000000 40 H 4.768326 4.286005 4.942563 2.466101 0.000000 41 H 8.174614 8.840230 10.132822 7.346324 5.422849 42 H 10.993683 12.210968 13.897320 11.565401 9.466590 43 H 9.609975 11.097195 13.060669 11.486569 9.184123 44 H 5.518088 6.715327 8.683167 7.989533 5.784254 45 H 4.818863 5.495488 7.202140 6.326546 4.281924 46 H 5.803347 6.802000 8.355582 6.276465 3.959713 47 H 5.433951 6.937914 8.816273 7.487290 5.120168 48 H 6.721028 8.072629 9.854933 7.982048 5.617154 41 42 43 44 45 41 H 0.000000 42 H 4.276877 0.000000 43 H 4.940872 2.517416 0.000000 44 H 4.656773 6.245851 4.715079 0.000000 45 H 4.478279 7.181884 6.118646 1.767095 0.000000 46 H 3.369661 6.437785 6.189281 4.650833 4.329736 47 H 4.719382 6.819389 6.078634 4.767469 4.904801 48 H 3.315838 5.106640 4.708469 4.428516 4.776829 46 47 48 46 H 0.000000 47 H 1.769640 0.000000 48 H 1.768905 1.767027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388397 0.0704175 0.0657831 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.7341256399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6942736241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-37447.chk" B after Tr= -0.005902 -0.000094 0.001260 Rot= 1.000000 0.000040 -0.000069 0.000142 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 39400128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2226. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1993 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2563 2451. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990213 A.U. after 8 cycles NFock= 8 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 -0.000065763 0.000002434 -0.000020770 2 9 0.000060307 -0.000046230 -0.000002038 3 9 0.000081331 -0.000041521 -0.000049564 4 8 0.000008342 -0.000119736 0.000048560 5 7 0.000116705 0.000275274 -0.000023029 6 7 0.000036388 -0.000105984 0.000051087 7 7 0.000068080 0.000151929 -0.000060992 8 7 -0.000066429 0.000030622 -0.000030865 9 7 0.000012079 -0.000045485 0.000003222 10 6 -0.000150195 -0.000097788 0.000017505 11 6 0.000023611 -0.000090402 0.000054067 12 6 -0.000026234 -0.000139219 0.000005478 13 6 -0.000118565 0.000130828 -0.000065939 14 6 -0.000040217 -0.000049668 -0.000051326 15 6 0.000044101 0.000013168 0.000012844 16 6 0.000186115 0.000022669 -0.000014255 17 6 0.000020983 0.000048483 -0.000052291 18 6 0.000033404 -0.000070092 0.000041412 19 6 0.000000825 0.000042897 0.000019895 20 6 0.000025247 -0.000008584 -0.000018113 21 6 -0.000006969 0.000002072 -0.000085369 22 6 0.000101572 -0.000053749 0.000016495 23 6 -0.000054935 -0.000007571 -0.000013496 24 6 0.000032480 -0.000041804 0.000069315 25 6 -0.000095158 0.000069389 0.000029612 26 6 -0.000040448 -0.000035317 0.000015299 27 6 -0.000002866 0.000019964 -0.000052878 28 6 -0.000100324 0.000040173 0.000159657 29 6 -0.000006843 -0.000006908 -0.000031311 30 6 0.000022608 -0.000007784 -0.000037710 31 6 -0.000018666 0.000030984 0.000108482 32 1 -0.000006434 -0.000006063 -0.000013010 33 1 -0.000026450 -0.000032091 -0.000039485 34 1 0.000031166 0.000035052 0.000013757 35 1 0.000001615 0.000057506 0.000008012 36 1 0.000006616 0.000004136 -0.000019069 37 1 -0.000001711 0.000010013 -0.000002757 38 1 0.000014917 -0.000007811 -0.000019350 39 1 -0.000030372 -0.000000171 0.000014881 40 1 -0.000016821 -0.000001200 0.000009864 41 1 0.000014742 -0.000020874 -0.000026272 42 1 -0.000010846 0.000004322 0.000005568 43 1 0.000004984 0.000004035 0.000004870 44 1 0.000002187 0.000026525 0.000018526 45 1 0.000021306 0.000022739 -0.000006467 46 1 -0.000034962 -0.000013989 -0.000012537 47 1 -0.000042349 -0.000012954 -0.000008621 48 1 -0.000008155 0.000017780 0.000029108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275274 RMS 0.000057150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130778 RMS 0.000035726 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= -8.02D-07 DEPred=-1.28D-06 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 3.5676D-01 5.4937D-02 Trust test= 6.27D-01 RLast= 1.83D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00380 0.00397 0.00774 0.00838 Eigenvalues --- 0.01079 0.01205 0.01386 0.01673 0.01765 Eigenvalues --- 0.01836 0.01837 0.01866 0.02068 0.02120 Eigenvalues --- 0.02127 0.02185 0.02191 0.02225 0.02227 Eigenvalues --- 0.02230 0.02244 0.02256 0.02261 0.02268 Eigenvalues --- 0.02281 0.02298 0.02302 0.02315 0.02317 Eigenvalues --- 0.02329 0.02396 0.02492 0.02556 0.02630 Eigenvalues --- 0.03402 0.03822 0.04538 0.04985 0.05107 Eigenvalues --- 0.05463 0.05638 0.05697 0.05927 0.06412 Eigenvalues --- 0.07008 0.07084 0.08129 0.09645 0.12741 Eigenvalues --- 0.15795 0.15869 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16012 0.16068 0.16113 0.16151 0.16979 Eigenvalues --- 0.18889 0.19484 0.20787 0.22002 0.22397 Eigenvalues --- 0.22441 0.22927 0.23424 0.23554 0.23804 Eigenvalues --- 0.24161 0.24557 0.24599 0.24993 0.25001 Eigenvalues --- 0.25004 0.25199 0.25371 0.26028 0.26686 Eigenvalues --- 0.27963 0.29128 0.29529 0.30111 0.31025 Eigenvalues --- 0.31154 0.33521 0.34852 0.34889 0.34976 Eigenvalues --- 0.35052 0.35106 0.35380 0.35509 0.35832 Eigenvalues --- 0.35950 0.35983 0.35995 0.36015 0.36041 Eigenvalues --- 0.36225 0.36309 0.36412 0.36484 0.37856 Eigenvalues --- 0.39128 0.40114 0.41283 0.42161 0.42919 Eigenvalues --- 0.43622 0.44120 0.45067 0.46096 0.46529 Eigenvalues --- 0.47285 0.47485 0.47502 0.47902 0.48112 Eigenvalues --- 0.48376 0.48878 0.49959 0.50213 0.53113 Eigenvalues --- 0.53264 0.53616 0.54582 0.56816 0.60187 Eigenvalues --- 0.64298 0.66694 1.28488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.92789135D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01015 0.02430 -0.13329 0.13029 -0.03723 RFO-DIIS coefs: -0.04300 -0.04461 0.05799 0.00356 0.03183 Iteration 1 RMS(Cart)= 0.00197305 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27110 -0.00000 0.00020 -0.00010 0.00010 3.27120 R2 3.23508 -0.00002 -0.00009 0.00004 -0.00005 3.23503 R3 2.56214 -0.00006 -0.00011 0.00002 -0.00008 2.56206 R4 2.53972 0.00010 0.00007 0.00006 0.00012 2.53984 R5 2.65488 0.00009 0.00005 0.00010 0.00015 2.65503 R6 1.83809 -0.00001 -0.00002 -0.00001 -0.00003 1.83806 R7 2.54864 -0.00006 0.00015 -0.00018 -0.00003 2.54861 R8 2.53726 -0.00006 -0.00013 0.00004 -0.00009 2.53717 R9 2.72554 0.00009 0.00010 0.00009 0.00019 2.72573 R10 2.49249 -0.00003 -0.00002 -0.00002 -0.00004 2.49245 R11 2.56220 0.00005 0.00009 0.00002 0.00010 2.56230 R12 2.49181 0.00002 0.00019 -0.00013 0.00006 2.49187 R13 2.45974 -0.00001 -0.00003 0.00000 -0.00003 2.45971 R14 2.60075 0.00004 0.00006 0.00000 0.00006 2.60081 R15 2.19097 0.00003 0.00006 -0.00003 0.00003 2.19100 R16 2.03609 -0.00001 0.00005 -0.00006 -0.00002 2.03608 R17 2.03564 0.00003 0.00000 0.00005 0.00005 2.03569 R18 2.92493 0.00002 -0.00001 0.00010 0.00009 2.92502 R19 2.05272 0.00001 -0.00007 0.00009 0.00002 2.05274 R20 2.05485 -0.00001 -0.00007 0.00003 -0.00003 2.05482 R21 2.94873 -0.00007 0.00019 -0.00035 -0.00016 2.94857 R22 2.86680 -0.00011 0.00016 -0.00035 -0.00019 2.86660 R23 2.88953 -0.00000 -0.00001 0.00001 -0.00000 2.88953 R24 2.83404 -0.00008 0.00009 -0.00022 -0.00013 2.83391 R25 2.05897 0.00003 -0.00006 0.00012 0.00005 2.05902 R26 2.05676 -0.00002 0.00000 -0.00003 -0.00003 2.05674 R27 2.05656 0.00004 -0.00006 0.00013 0.00007 2.05662 R28 2.05706 -0.00002 0.00003 -0.00008 -0.00004 2.05702 R29 2.58398 0.00001 -0.00003 0.00002 -0.00002 2.58397 R30 2.03361 -0.00002 0.00004 -0.00006 -0.00003 2.03358 R31 2.77035 0.00003 -0.00006 0.00009 0.00003 2.77038 R32 2.69656 0.00003 -0.00012 0.00015 0.00002 2.69659 R33 2.64358 -0.00003 0.00009 -0.00013 -0.00004 2.64354 R34 2.64259 -0.00009 0.00014 -0.00025 -0.00010 2.64249 R35 2.60973 0.00008 -0.00004 0.00015 0.00011 2.60985 R36 2.04201 0.00000 -0.00002 0.00003 0.00001 2.04202 R37 2.64342 -0.00009 0.00015 -0.00025 -0.00010 2.64332 R38 2.04124 -0.00002 0.00000 -0.00004 -0.00004 2.04120 R39 2.64102 -0.00005 0.00011 -0.00015 -0.00004 2.64097 R40 2.61204 0.00008 -0.00007 0.00016 0.00009 2.61213 R41 2.04151 -0.00003 0.00002 -0.00007 -0.00005 2.04146 R42 2.04028 -0.00001 -0.00000 -0.00001 -0.00002 2.04026 R43 2.62876 -0.00000 0.00011 -0.00009 0.00001 2.62877 R44 2.62686 -0.00008 -0.00003 -0.00011 -0.00015 2.62672 R45 2.61261 -0.00008 0.00003 -0.00013 -0.00010 2.61251 R46 2.03733 0.00001 -0.00001 0.00003 0.00002 2.03735 R47 2.61183 0.00001 0.00007 -0.00003 0.00004 2.61188 R48 2.62297 -0.00001 -0.00006 0.00002 -0.00004 2.62293 R49 2.04022 -0.00000 0.00002 -0.00003 -0.00001 2.04021 R50 2.60851 0.00003 0.00005 -0.00001 0.00005 2.60856 R51 2.04058 -0.00000 -0.00001 0.00001 -0.00001 2.04057 A1 1.56226 -0.00004 0.00004 -0.00015 -0.00011 1.56215 A2 1.85429 0.00002 -0.00025 0.00037 0.00012 1.85442 A3 1.91553 0.00009 -0.00023 0.00039 0.00015 1.91569 A4 2.12797 -0.00006 0.00008 -0.00032 -0.00024 2.12774 A5 2.23714 -0.00004 0.00015 -0.00012 0.00003 2.23717 A6 1.78513 -0.00011 0.00050 -0.00070 -0.00021 1.78492 A7 1.78565 -0.00012 0.00033 -0.00054 -0.00021 1.78544 A8 1.95795 0.00000 -0.00014 0.00012 -0.00003 1.95793 A9 2.01115 0.00012 -0.00055 0.00078 0.00023 2.01138 A10 2.12130 -0.00005 0.00031 -0.00038 -0.00007 2.12123 A11 2.15071 -0.00007 0.00024 -0.00040 -0.00016 2.15055 A12 1.92729 0.00002 -0.00005 0.00008 0.00003 1.92732 A13 2.13922 -0.00004 -0.00021 -0.00002 -0.00023 2.13899 A14 2.21659 0.00002 0.00026 -0.00005 0.00021 2.21680 A15 1.97116 0.00003 -0.00031 0.00045 0.00014 1.97129 A16 1.87805 -0.00003 0.00026 -0.00034 -0.00009 1.87796 A17 1.88607 -0.00001 -0.00005 -0.00012 -0.00017 1.88590 A18 1.93261 -0.00001 0.00004 -0.00004 0.00000 1.93262 A19 1.89584 0.00003 0.00022 -0.00005 0.00018 1.89601 A20 1.89846 -0.00000 -0.00016 0.00008 -0.00007 1.89839 A21 1.91343 0.00000 0.00002 0.00015 0.00017 1.91360 A22 1.92800 -0.00001 0.00007 -0.00003 0.00004 1.92804 A23 1.86746 0.00004 0.00011 0.00012 0.00024 1.86770 A24 1.90072 0.00004 -0.00002 -0.00005 -0.00006 1.90066 A25 1.93938 -0.00003 -0.00022 0.00018 -0.00004 1.93934 A26 1.91492 -0.00004 0.00003 -0.00037 -0.00034 1.91458 A27 1.94143 0.00005 -0.00009 0.00036 0.00026 1.94169 A28 1.91634 -0.00003 0.00011 -0.00020 -0.00009 1.91626 A29 1.87988 -0.00003 0.00008 -0.00036 -0.00028 1.87960 A30 1.91611 -0.00002 0.00018 -0.00005 0.00013 1.91624 A31 1.91164 -0.00001 -0.00017 0.00019 0.00001 1.91165 A32 1.89762 0.00002 -0.00012 0.00006 -0.00006 1.89756 A33 1.91814 0.00005 0.00008 0.00014 0.00022 1.91836 A34 1.92613 0.00001 -0.00016 0.00015 -0.00001 1.92613 A35 1.92902 -0.00004 0.00005 -0.00022 -0.00017 1.92884 A36 1.89858 -0.00002 0.00003 -0.00004 -0.00001 1.89856 A37 1.89708 0.00000 0.00009 -0.00002 0.00007 1.89714 A38 1.89426 0.00000 -0.00007 -0.00002 -0.00009 1.89417 A39 1.98583 0.00003 -0.00000 0.00008 0.00007 1.98590 A40 2.15229 -0.00013 -0.00028 -0.00026 -0.00054 2.15175 A41 2.14505 0.00010 0.00028 0.00018 0.00046 2.14551 A42 1.92914 0.00007 -0.00010 0.00025 0.00015 1.92929 A43 2.10539 -0.00004 0.00012 -0.00013 -0.00001 2.10538 A44 2.24854 -0.00003 -0.00003 -0.00012 -0.00015 2.24840 A45 1.98954 -0.00006 0.00020 -0.00029 -0.00009 1.98946 A46 2.08525 0.00009 -0.00003 0.00026 0.00023 2.08549 A47 2.20836 -0.00003 -0.00018 0.00003 -0.00015 2.20821 A48 2.11559 0.00000 -0.00012 0.00009 -0.00003 2.11556 A49 2.09173 0.00005 -0.00004 0.00015 0.00011 2.09184 A50 2.07586 -0.00005 0.00016 -0.00024 -0.00008 2.07579 A51 2.10819 0.00003 -0.00009 0.00013 0.00005 2.10824 A52 2.09873 -0.00002 0.00005 -0.00015 -0.00010 2.09863 A53 2.07619 -0.00001 0.00004 0.00001 0.00005 2.07624 A54 2.08986 0.00001 -0.00012 0.00012 0.00001 2.08987 A55 2.09980 0.00001 -0.00009 0.00012 0.00003 2.09983 A56 2.09350 -0.00002 0.00020 -0.00024 -0.00004 2.09346 A57 2.09367 0.00001 -0.00012 0.00014 0.00002 2.09369 A58 2.09486 0.00002 -0.00011 0.00013 0.00002 2.09488 A59 2.09465 -0.00004 0.00024 -0.00027 -0.00004 2.09462 A60 2.08966 0.00002 -0.00016 0.00017 0.00001 2.08967 A61 2.09340 -0.00002 0.00020 -0.00022 -0.00002 2.09338 A62 2.10012 -0.00000 -0.00004 0.00005 0.00001 2.10013 A63 2.10813 0.00003 -0.00003 0.00008 0.00005 2.10818 A64 2.08222 -0.00002 0.00008 -0.00016 -0.00008 2.08214 A65 2.09281 -0.00000 -0.00005 0.00008 0.00003 2.09285 A66 2.10344 0.00009 0.00020 0.00013 0.00033 2.10377 A67 2.13499 -0.00012 -0.00006 -0.00031 -0.00036 2.13463 A68 2.04474 0.00003 -0.00014 0.00018 0.00004 2.04477 A69 2.08951 -0.00002 0.00007 -0.00014 -0.00007 2.08944 A70 2.09010 0.00004 0.00003 0.00015 0.00018 2.09029 A71 2.10357 -0.00002 -0.00010 -0.00001 -0.00011 2.10345 A72 2.06851 -0.00003 -0.00001 -0.00007 -0.00008 2.06843 A73 2.07464 0.00000 0.00003 -0.00003 0.00000 2.07464 A74 2.14004 0.00003 -0.00002 0.00010 0.00008 2.14012 A75 2.06272 -0.00002 -0.00001 -0.00004 -0.00005 2.06267 A76 2.09983 0.00002 0.00003 0.00004 0.00007 2.09990 A77 2.12063 -0.00000 -0.00002 -0.00000 -0.00002 2.12061 A78 2.07785 -0.00001 -0.00002 -0.00001 -0.00003 2.07782 A79 2.12170 0.00001 -0.00002 0.00004 0.00002 2.12172 A80 2.08364 0.00000 0.00004 -0.00003 0.00001 2.08365 A81 2.07395 -0.00005 -0.00008 -0.00010 -0.00019 2.07376 A82 2.05754 0.00006 -0.00005 0.00020 0.00016 2.05770 A83 2.15151 -0.00001 0.00012 -0.00009 0.00003 2.15154 A84 3.14123 0.00002 0.00142 -0.00086 0.00056 3.14178 A85 3.14076 0.00004 -0.00038 0.00177 0.00139 3.14214 D1 0.00031 0.00001 0.00027 -0.00030 -0.00003 0.00028 D2 3.13475 -0.00002 0.00000 -0.00093 -0.00093 3.13382 D3 0.00559 -0.00001 -0.00019 0.00020 0.00001 0.00560 D4 -3.12075 0.00000 0.00014 0.00019 0.00033 -3.12042 D5 1.24819 -0.00001 -0.00141 -0.00025 -0.00167 1.24653 D6 -0.84650 -0.00005 -0.00145 -0.00027 -0.00172 -0.84823 D7 -2.93012 -0.00002 -0.00160 0.00012 -0.00148 -2.93160 D8 0.00615 0.00001 -0.00001 0.00025 0.00024 0.00639 D9 3.07708 -0.00001 -0.00006 -0.00042 -0.00048 3.07660 D10 -0.00781 -0.00001 0.00001 -0.00031 -0.00030 -0.00811 D11 -3.13625 -0.00003 0.00028 -0.00121 -0.00093 -3.13718 D12 -3.07311 0.00001 0.00007 0.00042 0.00049 -3.07262 D13 0.08164 -0.00001 0.00034 -0.00048 -0.00014 0.08150 D14 -1.34532 -0.00003 -0.00186 0.00010 -0.00176 -1.34708 D15 2.79955 -0.00002 -0.00189 0.00010 -0.00179 2.79776 D16 0.75229 0.00001 -0.00181 0.00025 -0.00157 0.75072 D17 1.71165 -0.00005 -0.00195 -0.00067 -0.00262 1.70903 D18 -0.42667 -0.00003 -0.00197 -0.00068 -0.00265 -0.42932 D19 -2.47393 -0.00001 -0.00189 -0.00053 -0.00242 -2.47635 D20 -0.00272 -0.00000 0.00001 -0.00012 -0.00011 -0.00283 D21 3.13051 0.00000 -0.00005 0.00012 0.00008 3.13059 D22 -0.00174 -0.00000 -0.00000 -0.00006 -0.00006 -0.00180 D23 -3.13481 -0.00001 0.00005 -0.00030 -0.00025 -3.13507 D24 0.00563 0.00001 -0.00000 0.00022 0.00021 0.00585 D25 3.13334 0.00003 -0.00029 0.00116 0.00087 3.13421 D26 -0.00616 -0.00000 -0.00027 0.00031 0.00004 -0.00611 D27 -3.14063 0.00002 0.00000 0.00094 0.00094 -3.13968 D28 0.01072 -0.00001 0.00012 -0.00016 -0.00004 0.01068 D29 -3.13851 -0.00000 -0.00002 -0.00015 -0.00018 -3.13869 D30 1.24927 0.00004 0.00125 0.00019 0.00144 1.25071 D31 -2.92265 0.00005 0.00134 0.00022 0.00156 -2.92109 D32 -0.81138 0.00000 0.00123 -0.00016 0.00107 -0.81030 D33 -2.92639 0.00001 0.00139 0.00004 0.00143 -2.92497 D34 -0.81512 0.00002 0.00148 0.00006 0.00154 -0.81358 D35 1.29615 -0.00003 0.00137 -0.00031 0.00106 1.29720 D36 -0.84274 0.00002 0.00136 0.00009 0.00145 -0.84129 D37 1.26853 0.00003 0.00145 0.00011 0.00156 1.27010 D38 -2.90338 -0.00002 0.00134 -0.00026 0.00108 -2.90231 D39 -0.97965 -0.00001 -0.00112 0.00014 -0.00098 -0.98063 D40 1.14486 -0.00002 -0.00087 0.00017 -0.00070 1.14416 D41 -3.07469 -0.00002 -0.00090 -0.00008 -0.00098 -3.07567 D42 -3.08198 -0.00003 -0.00118 0.00000 -0.00117 -3.08315 D43 -0.95746 -0.00003 -0.00093 0.00004 -0.00089 -0.95835 D44 1.10617 -0.00004 -0.00096 -0.00021 -0.00117 1.10500 D45 1.07502 0.00000 -0.00092 0.00004 -0.00087 1.07415 D46 -3.08365 0.00000 -0.00067 0.00008 -0.00059 -3.08424 D47 -1.02002 -0.00000 -0.00070 -0.00017 -0.00087 -1.02089 D48 0.08601 -0.00001 0.00038 -0.00028 0.00010 0.08612 D49 -3.06237 0.00000 0.00011 -0.00001 0.00011 -3.06227 D50 2.17427 0.00001 0.00035 0.00008 0.00043 2.17470 D51 -0.97412 0.00001 0.00008 0.00035 0.00043 -0.97368 D52 -2.00602 0.00001 0.00021 -0.00011 0.00010 -2.00591 D53 1.12878 0.00002 -0.00006 0.00016 0.00011 1.12889 D54 1.01895 0.00001 0.00051 0.00043 0.00094 1.01989 D55 3.11283 0.00002 0.00049 0.00056 0.00106 3.11389 D56 -1.07488 -0.00000 0.00033 0.00050 0.00083 -1.07406 D57 -1.10570 0.00001 0.00031 0.00048 0.00079 -1.10491 D58 0.98818 0.00002 0.00029 0.00062 0.00090 0.98908 D59 3.08366 0.00001 0.00012 0.00055 0.00067 3.08433 D60 3.09507 -0.00000 0.00045 0.00033 0.00077 3.09585 D61 -1.09424 0.00001 0.00043 0.00046 0.00089 -1.09335 D62 1.00124 -0.00001 0.00026 0.00040 0.00066 1.00190 D63 2.29345 -0.00001 0.00129 0.00056 0.00185 2.29530 D64 -0.85594 -0.00003 0.00100 -0.00014 0.00087 -0.85507 D65 -1.85015 0.00003 0.00137 0.00083 0.00221 -1.84795 D66 1.28364 0.00001 0.00108 0.00014 0.00123 1.28486 D67 0.24083 0.00003 0.00120 0.00107 0.00227 0.24310 D68 -2.90856 0.00000 0.00091 0.00038 0.00129 -2.90728 D69 -0.01029 0.00001 0.00009 -0.00007 0.00002 -0.01027 D70 3.13957 0.00001 0.00024 -0.00007 0.00016 3.13974 D71 3.11446 -0.00000 -0.00027 -0.00006 -0.00034 3.11412 D72 -0.01886 -0.00001 -0.00012 -0.00007 -0.00019 -0.01905 D73 2.94765 0.00001 -0.00196 0.00054 -0.00142 2.94623 D74 -0.19252 0.00000 -0.00203 0.00041 -0.00162 -0.19415 D75 -0.20262 0.00001 -0.00211 0.00054 -0.00157 -0.20420 D76 2.94039 0.00001 -0.00219 0.00041 -0.00178 2.93861 D77 3.13820 -0.00001 -0.00022 -0.00018 -0.00040 3.13780 D78 -0.01708 -0.00001 -0.00023 -0.00029 -0.00051 -0.01759 D79 -0.00480 -0.00000 -0.00014 -0.00005 -0.00020 -0.00500 D80 3.12311 -0.00000 -0.00015 -0.00015 -0.00031 3.12280 D81 -3.14106 0.00001 0.00017 0.00030 0.00047 -3.14059 D82 -0.00610 0.00000 0.00011 0.00010 0.00021 -0.00590 D83 0.00192 0.00001 0.00010 0.00017 0.00027 0.00219 D84 3.13688 -0.00000 0.00004 -0.00003 0.00001 3.13688 D85 0.00458 -0.00000 0.00008 -0.00009 -0.00000 0.00458 D86 3.13879 0.00000 0.00007 -0.00005 0.00003 3.13882 D87 -3.12350 -0.00000 0.00009 0.00002 0.00011 -3.12339 D88 0.01071 0.00000 0.00008 0.00006 0.00014 0.01085 D89 3.13769 0.00000 0.00005 0.00002 0.00006 3.13775 D90 -0.00146 0.00000 0.00002 0.00011 0.00013 -0.00133 D91 0.00345 -0.00000 0.00006 -0.00002 0.00004 0.00349 D92 -3.13570 0.00000 0.00003 0.00007 0.00010 -3.13560 D93 -3.14052 0.00000 -0.00009 0.00010 0.00001 -3.14051 D94 0.00358 0.00000 0.00000 0.00007 0.00007 0.00365 D95 -0.00137 0.00000 -0.00006 0.00001 -0.00006 -0.00143 D96 -3.14046 0.00000 0.00003 -0.00002 0.00000 -3.14045 D97 0.00112 -0.00000 0.00000 -0.00015 -0.00015 0.00098 D98 -3.13379 0.00000 0.00006 0.00006 0.00012 -3.13367 D99 3.14020 -0.00000 -0.00009 -0.00012 -0.00021 3.13999 D100 0.00528 0.00000 -0.00003 0.00009 0.00006 0.00534 D101 3.13372 0.00000 -0.00017 0.00020 0.00003 3.13375 D102 -0.00924 0.00001 0.00008 0.00004 0.00012 -0.00912 D103 -0.00142 -0.00000 0.00009 -0.00005 0.00003 -0.00139 D104 3.13881 0.00000 0.00033 -0.00022 0.00012 3.13893 D105 0.02860 -0.00001 0.00035 -0.00040 -0.00005 0.02855 D106 -3.13422 0.00000 0.00009 0.00007 0.00016 -3.13405 D107 -3.11957 -0.00000 0.00009 -0.00014 -0.00005 -3.11962 D108 0.00080 0.00001 -0.00017 0.00033 0.00017 0.00097 D109 3.14143 -0.00000 -0.00007 -0.00002 -0.00009 3.14134 D110 -0.00094 -0.00001 0.00004 -0.00029 -0.00025 -0.00119 D111 0.00121 -0.00000 -0.00032 0.00014 -0.00018 0.00104 D112 -3.14116 -0.00001 -0.00021 -0.00013 -0.00034 -3.14150 D113 -3.13847 0.00000 0.00001 0.00009 0.00010 -3.13837 D114 -0.00100 -0.00000 0.00015 -0.00013 0.00002 -0.00098 D115 0.00391 0.00001 -0.00010 0.00036 0.00026 0.00417 D116 3.14137 0.00001 0.00004 0.00014 0.00018 3.14155 D117 -0.00441 -0.00000 0.00002 -0.00008 -0.00006 -0.00447 D118 3.13448 -0.00000 0.00008 -0.00018 -0.00010 3.13438 D119 3.14136 0.00000 -0.00012 0.00014 0.00002 3.14138 D120 -0.00293 -0.00000 -0.00006 0.00004 -0.00001 -0.00295 D121 3.12273 0.00000 -0.00014 0.00020 0.00006 3.12279 D122 0.00217 -0.00001 0.00011 -0.00027 -0.00016 0.00202 D123 -0.01622 0.00000 -0.00020 0.00029 0.00009 -0.01613 D124 -3.13678 -0.00000 0.00005 -0.00017 -0.00012 -3.13690 Item Value Threshold Converged? Maximum Force 0.000131 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.010084 0.000006 NO RMS Displacement 0.001973 0.000004 NO Predicted change in Energy=-9.377568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900402 8.108707 6.709055 2 9 0 -1.698033 11.029171 3.031857 3 9 0 2.324349 9.169258 -0.072250 4 8 0 1.178527 8.317368 4.495069 5 7 0 1.076461 11.289304 4.980307 6 7 0 2.362570 11.075433 5.325387 7 7 0 2.152438 13.029542 4.211483 8 7 0 -0.480642 7.325220 6.511585 9 7 0 3.575246 4.007371 12.024949 10 6 0 2.963689 12.146206 4.844009 11 6 0 0.972126 12.450772 4.314943 12 6 0 0.045083 10.315153 5.240682 13 6 0 0.064077 9.134129 4.240349 14 6 0 -1.257036 8.318645 4.396021 15 6 0 -1.259011 7.088154 3.488301 16 6 0 -1.427566 7.895997 5.824731 17 6 0 -2.168615 7.379699 8.074208 18 6 0 -0.876528 7.029199 7.796036 19 6 0 2.819341 4.519565 11.310434 20 6 0 0.069263 6.384907 8.712325 21 6 0 -0.205535 6.276627 10.079689 22 6 0 0.689688 5.663950 10.934416 23 6 0 1.888888 5.149347 10.430729 24 6 0 2.176776 5.254696 9.067224 25 6 0 1.271628 5.867100 8.220839 26 6 0 0.193952 9.629428 2.812440 27 6 0 1.223322 9.171628 1.996395 28 6 0 1.320195 9.627274 0.694759 29 6 0 0.426283 10.531907 0.153569 30 6 0 -0.602931 10.998557 0.959478 31 6 0 -0.697090 10.541170 2.258480 32 1 0 4.024105 12.297407 4.960395 33 1 0 0.031784 12.824981 3.945928 34 1 0 0.991681 7.854579 5.329923 35 1 0 -2.084357 8.973369 4.123858 36 1 0 -2.724726 7.238995 8.984696 37 1 0 -1.120302 6.684818 10.484980 38 1 0 0.470763 5.586889 11.989344 39 1 0 3.102795 4.855927 8.679275 40 1 0 1.487733 5.943563 7.165793 41 1 0 1.939832 8.465435 2.384014 42 1 0 0.537176 10.862904 -0.868074 43 1 0 -1.327766 11.711041 0.594780 44 1 0 -0.910104 10.831410 5.208007 45 1 0 0.196954 9.923453 6.243609 46 1 0 -0.407772 6.452235 3.724024 47 1 0 -2.173726 6.515457 3.628829 48 1 0 -1.193942 7.385068 2.443074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847328 0.000000 3 F 8.626059 5.410574 0.000000 4 O 4.645744 4.215383 4.785292 0.000000 5 N 5.377751 3.400286 5.619622 3.013017 0.000000 6 N 6.197974 4.663788 5.724461 3.114211 1.348665 7 N 7.482224 4.496568 5.769030 4.820114 2.185691 8 N 2.551095 5.225878 7.390218 2.793481 4.525853 9 N 9.328113 12.569362 13.211815 9.001080 10.435394 10 C 7.359848 5.124774 5.782783 4.238934 2.077134 11 C 6.291405 3.285880 5.643076 4.142472 1.342611 12 C 3.962374 2.902960 5.893672 2.414907 1.442396 13 C 3.991759 2.855988 4.869144 1.404984 2.493439 14 C 2.845145 3.066329 5.789241 2.437577 3.822488 15 C 3.756188 3.991578 5.463422 2.909663 5.032908 16 C 1.731046 4.205957 7.104396 2.955888 4.300899 17 C 1.711902 6.242227 9.473860 4.989271 5.948760 18 C 2.538293 6.274715 8.759873 4.096220 5.467265 19 C 8.171296 11.459340 12.305696 7.972753 9.430668 20 C 3.975359 7.547200 9.487190 4.769709 6.244639 21 C 4.688283 8.630536 10.854929 6.104771 7.264581 22 C 6.059642 9.845671 11.666448 6.981747 8.200342 23 C 6.748775 10.108493 11.254416 6.765577 8.250224 24 C 6.283635 9.207842 9.943619 5.592948 7.370893 25 C 4.971531 7.898822 8.988202 4.460251 6.319764 26 C 5.203002 2.363689 3.615493 2.349921 2.869435 27 C 6.351698 3.613442 2.343407 2.641049 3.661947 28 C 7.502749 4.066576 1.344026 4.022223 4.603007 29 C 7.740357 3.611721 2.347437 4.931396 4.928872 30 C 6.832807 2.344129 3.602744 4.781503 4.367146 31 C 5.529835 1.355781 4.055063 3.669545 3.333697 32 H 8.279602 6.170133 6.164576 4.914727 3.115328 33 H 6.202889 2.655697 5.896263 4.683497 2.125935 34 H 4.137015 4.753283 5.717329 0.972660 3.453513 35 H 2.845490 2.359669 6.089531 3.348813 4.010964 36 H 2.442499 7.131327 10.547385 6.046075 6.847566 37 H 4.410649 8.646167 11.379506 6.620337 7.505229 38 H 6.753204 10.703208 12.718144 8.007534 9.055992 39 H 7.106386 9.646254 9.787747 5.761247 7.692641 40 H 4.914487 7.287108 7.968331 3.586548 5.789856 41 H 6.500854 4.497389 2.583883 2.249013 3.931969 42 H 8.764441 4.498140 2.587617 5.971129 5.888651 43 H 7.268724 2.557613 4.499281 5.745500 5.019065 44 H 3.691550 2.322837 6.411361 3.345305 2.051331 45 H 3.619883 3.889594 6.707063 2.569122 2.057915 46 H 4.226999 4.805435 5.409102 2.567017 5.213293 47 H 3.543204 4.577802 6.401040 3.903185 5.931258 48 H 4.651263 3.725621 4.678521 3.272381 5.180284 6 7 8 9 10 6 N 0.000000 7 N 2.259088 0.000000 8 N 4.853351 6.690506 0.000000 9 N 9.813879 12.019743 7.606283 0.000000 10 C 1.318948 1.355913 6.155171 10.871088 0.000000 11 C 2.201338 1.318641 5.762556 11.726528 2.083026 12 C 2.440481 3.587214 3.291091 9.913448 3.468194 13 C 3.198288 4.419992 2.954215 9.960520 4.224307 14 C 4.643830 5.818172 2.462781 10.006927 5.715369 15 C 5.691145 6.889199 3.130862 10.282783 6.727037 16 C 4.972252 6.463148 1.301622 8.865227 6.189444 17 C 6.461123 8.094002 2.300873 7.744217 7.713256 18 C 5.741765 7.617596 1.376288 6.843496 7.045955 19 C 8.888692 11.102233 6.464560 1.159425 10.000057 20 C 6.223475 8.291464 2.455573 5.377553 7.518919 21 C 7.226831 9.251905 3.729155 4.819530 8.479875 22 C 7.971442 10.079157 4.867333 3.501423 9.180620 23 C 7.836286 10.042209 5.070383 2.586398 9.017908 24 C 6.922199 9.166627 4.228502 3.501382 8.120818 25 C 6.058096 8.255382 2.849230 4.820426 7.327566 26 C 3.620599 4.165784 4.410002 11.309775 4.258273 27 C 4.000569 4.544598 5.167171 11.522717 4.470560 28 C 4.962502 4.963406 6.509833 12.846859 5.124682 29 C 5.549084 5.067983 7.178420 13.907379 5.571770 30 C 5.278378 4.721492 6.658397 13.739669 5.396986 31 C 4.364960 4.257467 5.336486 12.503092 4.760505 32 H 2.094549 2.144768 6.886332 10.901105 1.077446 33 H 3.224344 2.146983 6.090365 12.473050 3.140598 34 H 3.500466 5.420194 1.960683 8.142432 4.747946 35 H 5.063350 5.866059 3.315047 10.914187 6.005688 36 H 7.347747 8.949901 3.340603 7.705594 8.578116 37 H 7.617696 9.503847 4.075187 5.620356 8.850214 38 H 8.838063 10.895698 5.825187 3.483384 10.014745 39 H 7.104841 9.363351 4.861822 3.483790 8.238737 40 H 5.521642 7.705899 2.492280 5.631869 6.785419 41 H 3.955057 4.920967 4.918904 10.746932 4.544000 42 H 6.460356 5.753719 8.246849 14.915035 6.337407 43 H 6.033342 5.189489 7.413610 14.629929 6.054907 44 H 3.283858 3.899232 3.765252 10.637508 4.107001 45 H 2.619177 4.195384 2.698474 8.935143 3.815015 46 H 5.622555 7.074832 2.921970 9.526130 6.711365 47 H 6.652043 7.841459 3.439844 10.480268 7.718486 48 H 5.880077 6.795999 4.130999 11.223472 6.761570 11 12 13 14 15 11 C 0.000000 12 C 2.505448 0.000000 13 C 3.439512 1.547852 0.000000 14 C 4.695765 2.528836 1.560317 0.000000 15 C 5.866769 3.896796 2.549931 1.529073 0.000000 16 C 5.365068 2.891733 2.503645 1.499641 2.477887 17 C 7.050681 4.641791 4.770893 3.904056 4.684327 18 C 6.702908 4.263413 4.237733 3.656167 4.325083 19 C 10.735602 8.838962 8.880979 8.880257 9.187838 20 C 7.546314 5.244018 5.249459 4.912117 5.435926 21 C 8.528731 6.307812 6.506604 6.130218 6.724193 22 C 9.484627 7.380232 7.565981 7.320366 7.827542 23 C 9.568390 7.551275 7.584803 7.507262 7.865465 24 C 8.707403 6.692889 6.543105 6.557361 6.803718 25 C 7.660970 5.492806 5.289230 5.199370 5.503818 26 C 3.289840 2.527595 1.516941 2.516197 3.004324 27 C 4.023873 3.636110 2.525982 3.554991 3.567720 28 C 4.604240 4.771216 3.793709 4.696166 4.572014 29 C 4.614869 5.105978 4.334367 5.072523 5.081347 30 C 3.981065 4.383568 3.832115 4.406769 4.702833 31 C 3.265257 3.081466 2.546948 3.134045 3.708306 32 H 3.123253 4.454269 5.119240 6.636228 7.564039 33 H 1.077241 2.824146 3.702718 4.708578 5.898030 34 H 4.706969 2.637885 1.919601 2.478762 3.007423 35 H 4.633674 2.753578 2.157587 1.089585 2.153871 36 H 7.914286 5.581418 5.820463 4.937175 5.690468 37 H 8.700220 6.483835 6.811556 6.305831 7.009667 38 H 10.308282 8.251189 8.532012 8.252656 8.804183 39 H 9.014922 7.139796 6.873201 7.024586 7.138235 40 H 7.122989 4.989799 4.556834 4.565787 4.730606 41 H 4.532974 3.895136 2.722423 3.780170 3.653621 42 H 5.438214 6.152974 5.413730 6.115812 6.037635 43 H 4.435799 5.041588 4.676309 5.095369 5.454197 44 H 2.638690 1.086265 2.183153 2.663395 4.134137 45 H 3.272306 1.087363 2.157254 2.846591 4.213131 46 H 6.183506 4.174621 2.771603 2.157850 1.088378 47 H 6.752414 4.686029 3.498451 2.163421 1.088317 48 H 5.818685 4.236412 2.805712 2.165536 1.088527 16 17 18 19 20 16 C 0.000000 17 C 2.424019 0.000000 18 C 2.222842 1.367377 0.000000 19 C 7.715533 6.597972 5.684075 0.000000 20 C 3.586375 2.530791 1.466021 4.218128 0.000000 21 C 4.713850 3.015361 2.496330 3.708352 1.398900 22 C 5.964368 4.392549 3.763824 2.446718 2.417105 23 C 6.305408 5.195285 4.257109 1.426972 2.791157 24 C 5.521007 4.938030 3.753325 2.446487 2.417632 25 C 4.140459 3.760948 2.479013 3.709025 1.398344 26 C 3.835101 6.191058 5.722180 10.257645 6.734323 27 C 4.828105 7.187215 6.529564 10.532820 7.362159 28 C 6.071583 8.466384 7.874244 11.875550 8.738372 29 C 6.522794 8.911028 8.507266 12.897698 9.517214 30 C 5.828944 8.134303 7.910069 12.681940 9.046781 31 C 4.499853 6.781075 6.559776 11.426412 7.714527 32 H 7.059759 8.498792 7.733762 10.112828 8.042102 33 H 5.473069 7.178827 7.017083 11.444928 8.012147 34 H 2.469677 4.212373 3.202057 7.087254 3.801504 35 H 2.117798 4.260533 4.327070 9.773919 5.691418 36 H 3.478456 1.076125 2.207434 6.598563 2.934284 37 H 4.824861 2.719125 2.721845 4.570611 2.155763 38 H 6.851137 5.050621 4.634574 2.667568 3.396599 39 H 6.157485 5.875653 4.619333 2.667674 3.397233 40 H 3.756250 4.031946 2.676853 4.580284 2.144435 41 H 4.847903 7.101864 6.267746 9.799204 6.919187 42 H 7.579999 9.970879 9.579283 13.919853 10.585625 43 H 6.474326 8.683858 8.601240 13.555112 9.808869 44 H 3.043807 4.659749 4.599546 9.538750 5.745502 45 H 2.631558 3.926536 3.455299 7.858221 4.316499 46 H 2.745433 4.783813 4.139312 8.467768 5.011511 47 H 2.699006 4.528613 4.394573 9.376639 5.557875 48 H 3.428007 5.714865 5.374160 10.146311 6.472983 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 2.404287 1.398784 0.000000 24 C 2.782954 2.421844 1.397543 0.000000 25 C 2.409367 2.782702 2.404121 1.382281 0.000000 26 C 8.013349 9.051921 8.999014 7.886203 6.675872 27 C 8.704154 9.616486 9.368015 8.139291 7.047406 28 C 10.081250 10.998002 10.731466 9.484268 8.413272 29 C 10.818246 11.831866 11.693210 10.505542 9.357129 30 C 10.277782 11.385442 11.407323 10.317668 9.086979 31 C 8.921842 10.048995 10.126435 9.086523 7.827675 32 H 8.963638 9.529429 9.250863 8.359333 7.717219 33 H 8.975538 10.027571 10.218456 9.388178 8.259793 34 H 5.146215 6.024981 5.843071 4.704387 3.519352 35 H 6.802522 8.064197 8.377734 7.511501 6.139771 36 H 2.910582 4.235611 5.267169 5.288570 4.293765 37 H 1.080592 2.126083 3.378732 3.863419 3.393571 38 H 2.140070 1.080157 2.152162 3.399944 3.862840 39 H 3.863237 3.400243 2.151107 1.080293 2.141450 40 H 3.386573 3.862328 3.384008 2.136529 1.079661 41 H 8.283531 9.084082 8.703370 7.418239 6.423890 42 H 11.892816 12.897719 12.733217 11.526076 10.397394 43 H 10.988892 12.146831 12.253512 11.213764 9.953153 44 H 6.706396 7.877419 8.209568 7.451317 6.203344 45 H 5.308186 6.355298 6.571658 5.804290 4.638788 46 H 6.361306 7.335910 7.207778 6.055062 4.835712 47 H 6.748660 7.892770 8.039710 7.077607 5.777316 48 H 7.779683 8.866409 8.849007 7.731726 6.462648 26 27 28 29 30 26 C 0.000000 27 C 1.391084 0.000000 28 C 2.398542 1.382481 0.000000 29 C 2.817453 2.425208 1.382145 0.000000 30 C 2.437828 2.783535 2.376743 1.387996 0.000000 31 C 1.390000 2.373250 2.711064 2.385938 1.380390 32 H 5.138277 5.138110 5.712826 6.258345 6.253304 33 H 3.394503 4.308994 4.738716 4.449247 3.557748 34 H 3.181852 3.591752 4.973441 5.855117 5.614996 35 H 2.709414 3.937785 4.876196 4.949298 4.038480 36 H 7.233919 8.255816 9.528290 9.937853 9.112653 37 H 8.322611 9.150566 10.510114 11.132387 10.469537 38 H 10.031665 10.643107 12.025551 12.827343 12.332758 39 H 8.103545 8.174264 9.470793 10.586223 10.538482 40 H 5.849030 6.100246 7.447958 8.446944 8.272980 41 H 2.141618 1.078121 2.141823 3.396472 3.861562 42 H 3.896852 3.396527 2.140642 1.079635 2.158284 43 H 3.400992 3.862796 3.371020 2.159100 1.079825 44 H 2.898696 4.197718 5.176252 5.236695 4.262898 45 H 3.443745 4.433678 5.669139 6.124655 5.451396 46 H 3.359704 3.611131 4.716268 5.485208 5.324457 47 H 3.996149 4.610859 5.522649 5.913488 5.448947 48 H 2.664551 3.038830 3.795390 4.215395 3.950653 31 32 33 34 35 31 C 0.000000 32 H 5.716152 0.000000 33 H 2.931643 4.152843 0.000000 34 H 4.416274 5.391740 5.248023 0.000000 35 H 2.803952 7.004451 4.398253 3.488308 0.000000 36 H 7.762580 9.345012 8.011914 5.248618 5.200564 37 H 9.095375 9.406759 9.043677 5.692400 6.828670 38 H 10.981734 10.347145 10.829553 7.054194 8.936595 39 H 9.380178 8.369857 9.764298 4.966576 8.038140 40 H 7.070584 7.188066 7.735712 2.696010 5.585062 41 H 3.358243 5.066156 5.008579 3.154444 4.413519 42 H 3.376724 6.941723 5.223005 6.904474 5.946610 43 H 2.129377 6.931445 3.784102 6.532511 4.530085 44 H 2.971418 5.153337 2.540536 3.534568 2.450830 45 H 4.130635 4.682882 3.704793 2.397217 3.255823 46 H 4.353264 7.438829 6.391740 2.550284 3.054000 47 H 4.501630 8.580042 6.691406 3.834941 2.508858 48 H 3.200299 7.595787 5.775260 3.651203 2.478017 36 37 38 39 40 36 H 0.000000 37 H 2.265423 0.000000 38 H 4.687058 2.449499 0.000000 39 H 6.303356 4.943679 4.291673 0.000000 40 H 4.767742 4.285826 4.942478 2.466173 0.000000 41 H 8.175039 8.840851 10.134424 7.349241 5.424909 42 H 10.993170 12.210465 13.897983 11.567976 9.468184 43 H 9.609442 11.096035 13.060475 11.488321 9.185262 44 H 5.519209 6.714525 8.683220 7.991211 5.785637 45 H 4.822456 5.496648 7.203764 6.328997 4.284397 46 H 5.801891 6.802376 8.356803 6.279076 3.962002 47 H 5.432533 6.938673 8.817810 7.490175 5.122837 48 H 6.719929 8.072671 9.855757 7.984279 5.619021 41 42 43 44 45 41 H 0.000000 42 H 4.276843 0.000000 43 H 4.940902 2.517397 0.000000 44 H 4.657780 6.246149 4.714876 0.000000 45 H 4.478830 7.181529 6.117966 1.767041 0.000000 46 H 3.370436 6.436947 6.188181 4.650991 4.331669 47 H 4.719463 6.816995 6.075787 4.766339 4.906285 48 H 3.315301 5.104490 4.706181 4.427492 4.777243 46 47 48 46 H 0.000000 47 H 1.769648 0.000000 48 H 1.768919 1.766978 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389282 0.0703872 0.0657647 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6989842791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6591304351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000446 -0.000074 -0.000220 Rot= 1.000000 -0.000007 0.000010 -0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39400128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1301 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2994 2891. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990306 A.U. after 7 cycles NFock= 7 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 -0.000029067 -0.000014919 -0.000007758 2 9 -0.000002123 0.000004835 -0.000027500 3 9 0.000039106 -0.000020824 -0.000028612 4 8 0.000020414 -0.000027587 -0.000020846 5 7 0.000029524 0.000122862 -0.000006347 6 7 0.000019381 -0.000044434 0.000017938 7 7 0.000052202 0.000047516 -0.000028944 8 7 -0.000051761 0.000019588 -0.000014597 9 7 -0.000002346 0.000019969 0.000006043 10 6 -0.000043028 -0.000037389 0.000002255 11 6 -0.000004340 -0.000050763 0.000034407 12 6 -0.000015279 -0.000066274 -0.000001803 13 6 -0.000080227 0.000074721 -0.000036044 14 6 -0.000008363 -0.000022011 -0.000024490 15 6 0.000013637 0.000013512 0.000020794 16 6 0.000105161 -0.000001997 -0.000005087 17 6 0.000006540 0.000032374 -0.000013605 18 6 0.000015809 -0.000035058 0.000028291 19 6 0.000006537 -0.000066475 -0.000014358 20 6 0.000008529 -0.000000937 -0.000014036 21 6 -0.000002111 -0.000008409 -0.000036631 22 6 0.000037814 -0.000016230 -0.000009131 23 6 -0.000025641 0.000028460 0.000010098 24 6 0.000009663 -0.000014511 0.000030210 25 6 -0.000050643 0.000028235 0.000019880 26 6 0.000024984 -0.000039273 0.000014173 27 6 -0.000002521 0.000005757 -0.000005275 28 6 -0.000064303 0.000022351 0.000080674 29 6 0.000011419 -0.000008122 -0.000018996 30 6 0.000005687 -0.000000335 -0.000010407 31 6 -0.000014564 0.000013929 0.000031913 32 1 0.000002304 -0.000000397 -0.000003000 33 1 0.000009469 -0.000004123 0.000002212 34 1 -0.000002564 0.000009896 0.000000799 35 1 -0.000000081 0.000013696 0.000013365 36 1 0.000002987 0.000011934 -0.000003819 37 1 -0.000000076 0.000001586 0.000002570 38 1 0.000005518 -0.000002412 -0.000006372 39 1 -0.000013083 -0.000001769 0.000003702 40 1 -0.000004707 -0.000000993 -0.000002431 41 1 0.000008908 -0.000011769 -0.000008245 42 1 -0.000005575 0.000002204 0.000005510 43 1 0.000002639 0.000004888 0.000001561 44 1 0.000009371 0.000013425 0.000017305 45 1 0.000019270 0.000002722 -0.000003669 46 1 -0.000015186 -0.000002516 -0.000002106 47 1 -0.000022765 -0.000003858 -0.000001447 48 1 -0.000006522 0.000008924 0.000011853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122862 RMS 0.000027630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060911 RMS 0.000016710 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -9.24D-07 DEPred=-9.38D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 1.03D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00370 0.00421 0.00699 0.00785 Eigenvalues --- 0.01089 0.01207 0.01348 0.01664 0.01699 Eigenvalues --- 0.01799 0.01843 0.01892 0.02109 0.02120 Eigenvalues --- 0.02147 0.02187 0.02192 0.02225 0.02227 Eigenvalues --- 0.02237 0.02256 0.02257 0.02263 0.02269 Eigenvalues --- 0.02281 0.02296 0.02300 0.02315 0.02317 Eigenvalues --- 0.02324 0.02412 0.02487 0.02555 0.02625 Eigenvalues --- 0.03642 0.03791 0.04549 0.05006 0.05175 Eigenvalues --- 0.05472 0.05624 0.05696 0.05938 0.06971 Eigenvalues --- 0.07047 0.07736 0.08369 0.09606 0.12752 Eigenvalues --- 0.15751 0.15862 0.15878 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16010 0.16020 0.16106 0.16176 0.17025 Eigenvalues --- 0.18838 0.19452 0.20954 0.22010 0.22388 Eigenvalues --- 0.22549 0.22920 0.23428 0.23553 0.23758 Eigenvalues --- 0.23972 0.24422 0.24605 0.24983 0.25000 Eigenvalues --- 0.25006 0.25169 0.25444 0.26153 0.26779 Eigenvalues --- 0.29088 0.29401 0.30085 0.30716 0.31024 Eigenvalues --- 0.31290 0.33456 0.34821 0.34908 0.34980 Eigenvalues --- 0.35049 0.35111 0.35299 0.35417 0.35832 Eigenvalues --- 0.35950 0.35959 0.35995 0.36008 0.36043 Eigenvalues --- 0.36232 0.36294 0.36457 0.36476 0.37424 Eigenvalues --- 0.39115 0.39916 0.41314 0.42159 0.42919 Eigenvalues --- 0.43559 0.44396 0.45066 0.46095 0.46812 Eigenvalues --- 0.47227 0.47309 0.47543 0.47815 0.48245 Eigenvalues --- 0.48357 0.48921 0.49297 0.50087 0.52888 Eigenvalues --- 0.53127 0.53739 0.54559 0.56643 0.60195 Eigenvalues --- 0.64290 0.66868 1.28573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.02762688D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10294 0.25037 -0.26438 -0.10198 -0.08317 RFO-DIIS coefs: -0.02352 0.02492 0.10350 -0.00379 -0.00486 Iteration 1 RMS(Cart)= 0.00142870 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27120 0.00001 0.00014 -0.00007 0.00007 3.27128 R2 3.23503 -0.00001 -0.00009 0.00003 -0.00006 3.23497 R3 2.56206 -0.00001 -0.00010 0.00005 -0.00005 2.56200 R4 2.53984 0.00005 0.00004 0.00004 0.00008 2.53992 R5 2.65503 0.00002 0.00001 0.00003 0.00004 2.65507 R6 1.83806 -0.00000 -0.00004 0.00000 -0.00003 1.83803 R7 2.54861 -0.00001 -0.00004 0.00004 -0.00000 2.54861 R8 2.53717 -0.00004 0.00000 -0.00008 -0.00007 2.53709 R9 2.72573 0.00005 0.00007 0.00005 0.00012 2.72586 R10 2.49245 -0.00001 -0.00005 0.00002 -0.00003 2.49242 R11 2.56230 0.00001 0.00011 -0.00005 0.00006 2.56236 R12 2.49187 0.00003 -0.00002 0.00008 0.00006 2.49193 R13 2.45971 -0.00002 -0.00000 -0.00003 -0.00003 2.45968 R14 2.60081 0.00002 0.00006 0.00001 0.00007 2.60088 R15 2.19100 -0.00001 0.00006 -0.00005 0.00001 2.19101 R16 2.03608 -0.00000 -0.00001 0.00001 -0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00002 0.00001 2.03570 R18 2.92502 0.00002 0.00013 -0.00007 0.00007 2.92508 R19 2.05274 0.00000 -0.00006 0.00006 0.00000 2.05275 R20 2.05482 -0.00000 -0.00005 0.00003 -0.00002 2.05480 R21 2.94857 -0.00002 0.00015 -0.00014 0.00001 2.94858 R22 2.86660 -0.00004 0.00004 -0.00016 -0.00012 2.86648 R23 2.88953 -0.00002 -0.00001 -0.00004 -0.00005 2.88948 R24 2.83391 -0.00002 0.00000 -0.00006 -0.00006 2.83385 R25 2.05902 0.00000 -0.00006 0.00006 -0.00000 2.05901 R26 2.05674 -0.00001 -0.00000 -0.00002 -0.00002 2.05671 R27 2.05662 0.00002 -0.00004 0.00008 0.00005 2.05667 R28 2.05702 -0.00001 0.00002 -0.00004 -0.00002 2.05700 R29 2.58397 0.00000 -0.00000 0.00000 0.00000 2.58397 R30 2.03358 -0.00001 0.00000 -0.00002 -0.00002 2.03356 R31 2.77038 0.00000 0.00002 -0.00000 0.00002 2.77040 R32 2.69659 0.00002 -0.00011 0.00013 0.00001 2.69660 R33 2.64354 -0.00002 0.00009 -0.00010 -0.00001 2.64353 R34 2.64249 -0.00004 0.00010 -0.00017 -0.00007 2.64242 R35 2.60985 0.00003 -0.00001 0.00006 0.00005 2.60990 R36 2.04202 0.00000 -0.00003 0.00003 -0.00000 2.04202 R37 2.64332 -0.00004 0.00009 -0.00015 -0.00006 2.64326 R38 2.04120 -0.00001 -0.00001 -0.00001 -0.00002 2.04118 R39 2.64097 -0.00003 0.00006 -0.00010 -0.00004 2.64093 R40 2.61213 0.00003 -0.00002 0.00008 0.00006 2.61219 R41 2.04146 -0.00001 0.00000 -0.00003 -0.00003 2.04143 R42 2.04026 0.00000 -0.00003 0.00002 -0.00001 2.04025 R43 2.62877 -0.00001 0.00007 -0.00007 0.00000 2.62877 R44 2.62672 0.00003 -0.00006 0.00005 -0.00001 2.62671 R45 2.61251 -0.00004 0.00000 -0.00008 -0.00008 2.61243 R46 2.03735 0.00001 0.00002 0.00001 0.00003 2.03738 R47 2.61188 -0.00001 0.00008 -0.00006 0.00001 2.61189 R48 2.62293 -0.00000 -0.00006 0.00003 -0.00003 2.62290 R49 2.04021 -0.00001 0.00002 -0.00003 -0.00001 2.04021 R50 2.60856 0.00001 0.00005 -0.00000 0.00004 2.60860 R51 2.04057 0.00000 -0.00002 0.00001 -0.00000 2.04057 A1 1.56215 -0.00001 -0.00003 -0.00001 -0.00004 1.56211 A2 1.85442 -0.00001 -0.00005 0.00001 -0.00003 1.85438 A3 1.91569 0.00002 0.00009 -0.00004 0.00006 1.91574 A4 2.12774 -0.00006 -0.00020 0.00001 -0.00019 2.12755 A5 2.23717 0.00003 0.00011 -0.00001 0.00010 2.23728 A6 1.78492 -0.00003 -0.00013 0.00006 -0.00006 1.78486 A7 1.78544 -0.00004 -0.00013 0.00004 -0.00009 1.78535 A8 1.95793 0.00001 -0.00010 0.00012 0.00002 1.95795 A9 2.01138 0.00003 0.00015 -0.00007 0.00008 2.01145 A10 2.12123 -0.00001 -0.00007 0.00008 0.00001 2.12124 A11 2.15055 -0.00002 -0.00008 -0.00001 -0.00008 2.15047 A12 1.92732 0.00001 0.00002 0.00000 0.00002 1.92734 A13 2.13899 -0.00001 -0.00007 -0.00005 -0.00012 2.13887 A14 2.21680 -0.00000 0.00005 0.00005 0.00010 2.21690 A15 1.97129 0.00003 -0.00009 0.00016 0.00007 1.97136 A16 1.87796 -0.00001 0.00012 -0.00008 0.00004 1.87800 A17 1.88590 -0.00002 -0.00009 -0.00012 -0.00021 1.88569 A18 1.93262 0.00001 0.00006 0.00005 0.00011 1.93272 A19 1.89601 -0.00001 0.00017 -0.00014 0.00003 1.89605 A20 1.89839 0.00000 -0.00018 0.00012 -0.00006 1.89833 A21 1.91360 -0.00001 0.00016 -0.00017 -0.00001 1.91358 A22 1.92804 -0.00000 -0.00006 -0.00011 -0.00017 1.92787 A23 1.86770 -0.00003 0.00000 -0.00018 -0.00018 1.86752 A24 1.90066 0.00000 0.00005 0.00007 0.00012 1.90078 A25 1.93934 0.00004 -0.00009 0.00024 0.00015 1.93949 A26 1.91458 0.00000 -0.00006 0.00014 0.00008 1.91466 A27 1.94169 0.00002 -0.00009 0.00021 0.00012 1.94181 A28 1.91626 -0.00001 -0.00013 0.00006 -0.00008 1.91618 A29 1.87960 -0.00000 0.00011 -0.00013 -0.00002 1.87959 A30 1.91624 -0.00001 0.00028 -0.00022 0.00007 1.91631 A31 1.91165 -0.00000 -0.00010 0.00009 -0.00000 1.91165 A32 1.89756 0.00000 -0.00008 -0.00002 -0.00010 1.89746 A33 1.91836 0.00001 0.00014 0.00001 0.00015 1.91851 A34 1.92613 0.00000 -0.00012 0.00010 -0.00002 1.92610 A35 1.92884 -0.00001 -0.00003 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-3.07587 D42 -3.08315 0.00003 -0.00052 0.00043 -0.00010 -3.08325 D43 -0.95835 0.00002 -0.00032 0.00033 0.00001 -0.95834 D44 1.10500 0.00002 -0.00042 0.00027 -0.00016 1.10485 D45 1.07415 -0.00002 -0.00040 -0.00001 -0.00041 1.07373 D46 -3.08424 -0.00003 -0.00020 -0.00010 -0.00030 -3.08454 D47 -1.02089 -0.00003 -0.00030 -0.00017 -0.00047 -1.02136 D48 0.08612 -0.00001 -0.00017 -0.00015 -0.00032 0.08580 D49 -3.06227 -0.00001 -0.00038 0.00012 -0.00026 -3.06253 D50 2.17470 -0.00002 -0.00003 -0.00033 -0.00036 2.17434 D51 -0.97368 -0.00002 -0.00023 -0.00007 -0.00030 -0.97398 D52 -2.00591 0.00001 -0.00006 0.00000 -0.00006 -2.00597 D53 1.12889 0.00000 -0.00027 0.00027 0.00000 1.12889 D54 1.01989 -0.00000 0.00074 0.00005 0.00079 1.02068 D55 3.11389 -0.00000 0.00078 0.00010 0.00087 3.11476 D56 -1.07406 -0.00001 0.00059 0.00012 0.00071 -1.07335 D57 -1.10491 0.00000 0.00078 -0.00002 0.00076 -1.10415 D58 0.98908 0.00001 0.00081 0.00003 0.00085 0.98993 D59 3.08433 0.00000 0.00063 0.00005 0.00068 3.08501 D60 3.09585 0.00001 0.00076 0.00008 0.00084 3.09669 D61 -1.09335 0.00001 0.00080 0.00013 0.00092 -1.09243 D62 1.00190 0.00000 0.00061 0.00015 0.00076 1.00265 D63 2.29530 0.00001 0.00028 0.00100 0.00129 2.29659 D64 -0.85507 -0.00000 0.00066 -0.00002 0.00064 -0.85444 D65 -1.84795 0.00002 0.00027 0.00116 0.00143 -1.84652 D66 1.28486 0.00001 0.00064 0.00014 0.00078 1.28564 D67 0.24310 0.00001 0.00027 0.00114 0.00141 0.24451 D68 -2.90728 0.00001 0.00064 0.00011 0.00076 -2.90652 D69 -0.01027 0.00001 -0.00036 0.00077 0.00041 -0.00986 D70 3.13974 0.00000 -0.00028 0.00043 0.00014 3.13988 D71 3.11412 0.00000 -0.00010 0.00023 0.00012 3.11425 D72 -0.01905 -0.00000 -0.00003 -0.00011 -0.00014 -0.01920 D73 2.94623 0.00001 0.00103 0.00026 0.00129 2.94752 D74 -0.19415 0.00001 0.00099 0.00027 0.00127 -0.19288 D75 -0.20420 0.00001 0.00096 0.00061 0.00157 -0.20263 D76 2.93861 0.00002 0.00092 0.00063 0.00154 2.94016 D77 3.13780 0.00000 0.00000 -0.00002 -0.00002 3.13778 D78 -0.01759 0.00000 0.00013 -0.00013 -0.00001 -0.01759 D79 -0.00500 0.00000 0.00004 -0.00004 -0.00000 -0.00500 D80 3.12280 -0.00000 0.00017 -0.00015 0.00002 3.12281 D81 -3.14059 -0.00000 0.00002 0.00005 0.00007 -3.14052 D82 -0.00590 0.00000 -0.00004 0.00004 0.00000 -0.00590 D83 0.00219 0.00000 -0.00002 0.00007 0.00005 0.00224 D84 3.13688 0.00000 -0.00008 0.00006 -0.00002 3.13686 D85 0.00458 -0.00000 -0.00004 -0.00002 -0.00007 0.00451 D86 3.13882 -0.00000 0.00006 -0.00005 0.00001 3.13883 D87 -3.12339 -0.00000 -0.00017 0.00008 -0.00009 -3.12348 D88 0.01085 0.00000 -0.00007 0.00006 -0.00001 0.01084 D89 3.13775 0.00000 0.00007 0.00002 0.00009 3.13784 D90 -0.00133 0.00000 0.00002 0.00007 0.00009 -0.00124 D91 0.00349 0.00000 -0.00003 0.00005 0.00001 0.00350 D92 -3.13560 0.00000 -0.00008 0.00009 0.00001 -3.13558 D93 -3.14051 -0.00000 -0.00004 0.00000 -0.00004 -3.14055 D94 0.00365 -0.00000 -0.00000 -0.00002 -0.00002 0.00363 D95 -0.00143 -0.00000 0.00000 -0.00004 -0.00004 -0.00147 D96 -3.14045 -0.00000 0.00005 -0.00006 -0.00002 -3.14047 D97 0.00098 0.00000 -0.00000 -0.00003 -0.00003 0.00094 D98 -3.13367 -0.00000 0.00006 -0.00002 0.00004 -3.13363 D99 3.13999 -0.00000 -0.00005 -0.00001 -0.00006 3.13993 D100 0.00534 -0.00000 0.00001 0.00001 0.00002 0.00536 D101 3.13375 -0.00000 -0.00008 0.00010 0.00002 3.13378 D102 -0.00912 -0.00000 0.00012 -0.00002 0.00010 -0.00902 D103 -0.00139 0.00000 0.00012 -0.00015 -0.00003 -0.00142 D104 3.13893 0.00000 0.00032 -0.00028 0.00004 3.13897 D105 0.02855 -0.00000 0.00028 -0.00030 -0.00002 0.02853 D106 -3.13405 0.00000 0.00006 0.00003 0.00010 -3.13395 D107 -3.11962 -0.00001 0.00008 -0.00004 0.00004 -3.11958 D108 0.00097 0.00000 -0.00014 0.00029 0.00016 0.00112 D109 3.14134 -0.00000 -0.00005 0.00000 -0.00005 3.14129 D110 -0.00119 -0.00000 -0.00006 -0.00007 -0.00013 -0.00132 D111 0.00104 -0.00000 -0.00025 0.00013 -0.00013 0.00091 D112 -3.14150 -0.00000 -0.00026 0.00005 -0.00020 3.14148 D113 -3.13837 0.00000 -0.00000 0.00009 0.00009 -3.13828 D114 -0.00098 0.00000 0.00008 -0.00005 0.00003 -0.00096 D115 0.00417 0.00000 -0.00000 0.00017 0.00017 0.00433 D116 3.14155 0.00000 0.00008 0.00003 0.00011 -3.14153 D117 -0.00447 0.00000 -0.00001 -0.00003 -0.00004 -0.00451 D118 3.13438 0.00000 0.00003 -0.00010 -0.00007 3.13431 D119 3.14138 0.00000 -0.00009 0.00011 0.00002 3.14140 D120 -0.00295 0.00000 -0.00005 0.00004 -0.00001 -0.00296 D121 3.12279 0.00001 -0.00013 0.00013 0.00000 3.12279 D122 0.00202 -0.00000 0.00008 -0.00020 -0.00012 0.00190 D123 -0.01613 0.00001 -0.00017 0.00020 0.00003 -0.01610 D124 -3.13690 -0.00000 0.00004 -0.00013 -0.00009 -3.13699 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.007873 0.000006 NO RMS Displacement 0.001429 0.000004 NO Predicted change in Energy=-3.089059D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900870 8.107158 6.708491 2 9 0 -1.698140 11.029637 3.031932 3 9 0 2.323838 9.169310 -0.072415 4 8 0 1.177989 8.316897 4.494326 5 7 0 1.077191 11.288828 4.980530 6 7 0 2.363202 11.074244 5.325526 7 7 0 2.154039 13.028392 4.211366 8 7 0 -0.480511 7.325312 6.511505 9 7 0 3.576107 4.009792 12.026074 10 6 0 2.964822 12.144643 4.843984 11 6 0 0.973413 12.450224 4.315030 12 6 0 0.045476 10.314917 5.240830 13 6 0 0.063743 9.134138 4.240141 14 6 0 -1.257478 8.318854 4.395977 15 6 0 -1.260211 7.088715 3.487828 16 6 0 -1.427526 7.895842 5.824605 17 6 0 -2.168824 7.378698 8.073760 18 6 0 -0.876525 7.028779 7.795837 19 6 0 2.819587 4.520635 11.311230 20 6 0 0.069348 6.384920 8.712360 21 6 0 -0.206506 6.274881 10.079366 22 6 0 0.688794 5.662598 10.934341 23 6 0 1.889120 5.150089 10.431292 24 6 0 2.178097 5.257218 9.068178 25 6 0 1.272878 5.869264 8.221561 26 6 0 0.193563 9.629543 2.812332 27 6 0 1.222831 9.171659 1.996203 28 6 0 1.319706 9.627407 0.694648 29 6 0 0.425846 10.532120 0.153488 30 6 0 -0.603225 10.998889 0.959482 31 6 0 -0.697335 10.541502 2.258512 32 1 0 4.025324 12.295315 4.960250 33 1 0 0.033214 12.824632 3.945830 34 1 0 0.991584 7.854655 5.329561 35 1 0 -2.084759 8.973889 4.124453 36 1 0 -2.725062 7.237641 8.984101 37 1 0 -1.122204 6.681363 10.484269 38 1 0 0.468994 5.584190 11.988975 39 1 0 3.104986 4.860093 8.680669 40 1 0 1.489862 5.947038 7.166799 41 1 0 1.939265 8.465254 2.383618 42 1 0 0.536688 10.863130 -0.868154 43 1 0 -1.327983 11.711486 0.594860 44 1 0 -0.909543 10.831526 5.208757 45 1 0 0.197642 9.922933 6.243591 46 1 0 -0.409557 6.451965 3.723361 47 1 0 -2.175452 6.516709 3.627931 48 1 0 -1.194798 7.386089 2.442766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848147 0.000000 3 F 8.625917 5.410555 0.000000 4 O 4.645817 4.215409 4.784841 0.000000 5 N 5.379019 3.400981 5.619496 3.013126 0.000000 6 N 6.198924 4.664447 5.724342 3.114255 1.348664 7 N 7.483735 4.497262 5.768200 4.819847 2.185703 8 N 2.551123 5.226095 7.390041 2.793363 4.525459 9 N 9.328254 12.569427 13.212200 9.001630 10.434014 10 C 7.360980 5.125425 5.782253 4.238711 2.077069 11 C 6.292929 3.286579 5.642492 4.142269 1.342572 12 C 3.963481 2.903489 5.893550 2.414941 1.442462 13 C 3.992039 2.856032 4.869025 1.405005 2.493580 14 C 2.844868 3.066455 5.789269 2.437453 3.822712 15 C 3.755218 3.991302 5.463480 2.909689 5.033146 16 C 1.731085 4.206296 7.104175 2.955611 4.300979 17 C 1.711872 6.242670 9.473673 4.989361 5.949269 18 C 2.538345 6.275086 8.759771 4.096371 5.467265 19 C 8.171413 11.459657 12.306231 7.973496 9.429855 20 C 3.975399 7.547495 9.487246 4.770056 6.244248 21 C 4.688245 8.631281 10.855369 6.105681 7.265376 22 C 6.059651 9.846351 11.667008 6.982722 8.200804 23 C 6.748889 10.108810 11.254821 6.766236 8.249495 24 C 6.283804 9.207730 9.943649 5.593029 7.368934 25 C 4.971692 7.898648 8.988040 4.460067 6.317773 26 C 5.203194 2.363690 3.615474 2.349731 2.869687 27 C 6.351672 3.613432 2.343374 2.640691 3.661943 28 C 7.502715 4.066515 1.344069 4.021824 4.603033 29 C 7.740514 3.611688 2.347479 4.931106 4.929218 30 C 6.833183 2.344107 3.602759 4.781310 4.367686 31 C 5.530272 1.355754 4.055073 3.669410 3.334189 32 H 8.280651 6.170769 6.163982 4.914489 3.115271 33 H 6.204491 2.656088 5.895306 4.683058 2.125837 34 H 4.137198 4.753338 5.717041 0.972641 3.452926 35 H 2.845086 2.359910 6.089961 3.348727 4.011202 36 H 2.442411 7.131769 10.547191 6.046213 6.848200 37 H 4.410560 8.647341 11.380187 6.621576 7.507144 38 H 6.753137 10.704110 12.718910 8.008753 9.057103 39 H 7.106562 9.645804 9.787545 5.760927 7.689709 40 H 4.914742 7.286515 7.967734 3.585472 5.786605 41 H 6.500744 4.497454 2.583736 2.248697 3.931881 42 H 8.764573 4.498095 2.587688 5.970826 5.889012 43 H 7.269226 2.557588 4.499301 5.745343 5.019721 44 H 3.692800 2.323725 6.411591 3.345379 2.051420 45 H 3.621319 3.890185 6.706758 2.569117 2.057815 46 H 4.225791 4.805581 5.409559 2.567618 5.214033 47 H 3.541978 4.577070 6.400974 3.903445 5.931470 48 H 4.650488 3.725039 4.678335 3.271914 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259158 0.000000 8 N 4.852602 6.690038 0.000000 9 N 9.811980 12.017782 7.606529 0.000000 10 C 1.318933 1.355945 6.154421 10.868850 0.000000 11 C 2.201349 1.318674 5.762215 11.724978 2.082998 12 C 2.440412 3.587308 3.290747 9.912592 3.468136 13 C 3.198373 4.419885 2.954177 9.960742 4.224220 14 C 4.643873 5.818271 2.462978 10.007493 5.715347 15 C 5.691283 6.889149 3.131538 10.284521 6.726996 16 C 4.972015 6.463220 1.301604 8.865435 6.189237 17 C 6.461355 8.094706 2.300846 7.744323 7.713625 18 C 5.741433 7.617618 1.376324 6.843618 7.045669 19 C 8.887448 11.101034 6.464845 1.159432 9.998594 20 C 6.222715 8.290996 2.455697 5.377665 7.518146 21 C 7.227468 9.252865 3.729359 4.819591 8.480605 22 C 7.971722 10.079695 4.867584 3.501460 9.180940 23 C 7.835127 10.041181 5.070649 2.586413 9.016593 24 C 6.919501 9.164079 4.228686 3.501378 8.117843 25 C 6.055381 8.252952 2.849340 4.820458 7.324690 26 C 3.620861 4.165686 4.409958 11.310006 4.258311 27 C 4.000584 4.544061 5.167042 11.523068 4.470238 28 C 4.962585 4.962874 6.509704 12.847184 5.124438 29 C 5.549525 5.067978 7.178404 13.907667 5.572018 30 C 5.278987 4.721878 6.658467 13.739860 5.397505 31 C 4.365464 4.257769 5.336556 12.503231 4.760895 32 H 2.094538 2.144747 6.885482 10.898511 1.077443 33 H 3.224324 2.147073 6.090084 12.471721 3.140603 34 H 3.499586 5.419337 1.960678 8.142851 4.746941 35 H 5.063441 5.866341 3.315032 10.914361 6.005804 36 H 7.348138 8.950834 3.340574 7.705669 8.578697 37 H 7.619585 9.506200 4.075450 5.620372 8.852346 38 H 8.839133 10.897097 5.825439 3.483426 10.015968 39 H 7.100909 9.359492 4.861931 3.483776 8.234348 40 H 5.517360 7.702032 2.492272 5.631863 6.780951 41 H 3.954917 4.920266 4.918763 10.747434 4.543465 42 H 6.460836 5.753757 8.246831 14.915342 6.337715 43 H 6.034080 5.190167 7.413732 14.630066 6.055646 44 H 3.283810 3.899557 3.764938 10.636396 4.107072 45 H 2.618781 4.195391 2.698019 8.934000 3.814733 46 H 5.623219 7.075279 2.922587 9.528104 6.711842 47 H 6.652243 7.841359 3.441171 10.483027 7.718474 48 H 5.879810 6.795457 4.131409 11.225004 6.761074 11 12 13 14 15 11 C 0.000000 12 C 2.505536 0.000000 13 C 3.439409 1.547886 0.000000 14 C 4.695918 2.528979 1.560320 0.000000 15 C 5.866781 3.896949 2.550016 1.529047 0.000000 16 C 5.365232 2.891790 2.503554 1.499611 2.477897 17 C 7.051389 4.642197 4.771013 3.903912 4.684063 18 C 6.703011 4.263432 4.237879 3.656291 4.325477 19 C 10.734690 8.838504 8.881407 8.880859 9.189419 20 C 7.545977 5.243755 5.249665 4.912406 5.436800 21 C 8.529634 6.308472 6.507299 6.130520 6.724656 22 C 9.485154 7.380650 7.566677 7.320783 7.828345 23 C 9.567610 7.550852 7.585183 7.507808 7.866909 24 C 8.705344 6.691561 6.543008 6.557915 6.805634 25 C 7.658962 5.491366 5.288962 5.199835 5.505618 26 C 3.289758 2.527700 1.516877 2.516219 3.004257 27 C 4.023451 3.636043 2.525896 3.555014 3.567786 28 C 4.603844 4.771174 3.793583 4.696171 4.571956 29 C 4.614909 5.106164 4.334305 5.072558 5.081107 30 C 3.981439 4.383899 3.832083 4.406828 4.702512 31 C 3.265560 3.081774 2.546912 3.134116 3.708070 32 H 3.123214 4.454200 5.119152 6.636161 7.563966 33 H 1.077248 2.824154 3.702337 4.708562 5.897750 34 H 4.706257 2.637401 1.919584 2.478979 3.008193 35 H 4.633966 2.753644 2.157574 1.089583 2.153845 36 H 7.915174 5.581898 5.820593 4.936974 5.690078 37 H 8.702349 6.485355 6.812614 6.306106 7.009648 38 H 10.309525 8.252067 8.532924 8.253042 8.804729 39 H 9.011798 7.137801 6.872766 7.025148 7.140539 40 H 7.119743 4.987382 4.555958 4.566272 4.732986 41 H 4.532461 3.895042 2.722437 3.780236 3.653872 42 H 5.438290 6.153171 5.413665 6.115836 6.037353 43 H 4.436420 5.042007 4.676291 5.095431 5.453794 44 H 2.639025 1.086266 2.183261 2.663680 4.134392 45 H 3.272365 1.087353 2.157300 2.846774 4.213355 46 H 6.183995 4.175185 2.772206 2.157929 1.088365 47 H 6.752337 4.686187 3.498532 2.163400 1.088341 48 H 5.818245 4.236210 2.805380 2.165413 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.423976 0.000000 18 C 2.222872 1.367378 0.000000 19 C 7.715766 6.598029 5.684190 0.000000 20 C 3.586454 2.530775 1.466031 4.218234 0.000000 21 C 4.713958 3.015222 2.496356 3.708383 1.398896 22 C 5.964528 4.392482 3.763891 2.446713 2.417159 23 C 6.305622 5.195341 4.257216 1.426980 2.791255 24 C 5.521198 4.938144 3.753398 2.446497 2.417672 25 C 4.140603 3.761056 2.479041 3.709065 1.398308 26 C 3.835027 6.191106 5.722270 10.258080 6.734489 27 C 4.827915 7.187123 6.529547 10.533347 7.362283 28 C 6.071413 8.466276 7.874210 11.876051 8.738468 29 C 6.522769 8.911066 8.507354 12.898184 9.517387 30 C 5.829047 8.134484 7.910260 12.682354 9.046999 31 C 4.499968 6.781277 6.559977 11.426779 7.714735 32 H 7.059464 8.499090 7.733374 10.111103 8.041197 33 H 5.473255 7.179622 7.017271 11.444185 8.011929 34 H 2.469587 4.212522 3.202253 7.087853 3.801838 35 H 2.117701 4.260133 4.326933 9.774142 5.691383 36 H 3.478398 1.076113 2.207416 6.598544 2.934230 37 H 4.825002 2.718868 2.721896 4.570594 2.155768 38 H 6.851276 5.050470 4.634616 2.667541 3.396629 39 H 6.157641 5.875779 4.619368 2.667684 3.397234 40 H 3.756391 4.032147 2.676871 4.580295 2.144378 41 H 4.847669 7.101740 6.267714 9.799859 6.919346 42 H 7.579971 9.970902 9.579361 13.920355 10.585794 43 H 6.474510 8.684124 8.601490 13.555488 9.809111 44 H 3.043980 4.660048 4.599452 9.538026 5.745065 45 H 2.631694 3.927188 3.455348 7.857505 4.316111 46 H 2.745227 4.783286 4.139545 8.469543 5.012381 47 H 2.699403 4.528627 4.395551 9.379115 5.559489 48 H 3.427951 5.714620 5.374415 10.147698 6.473656 21 22 23 24 25 21 C 0.000000 22 C 1.381098 0.000000 23 C 2.404299 1.398751 0.000000 24 C 2.782889 2.421760 1.397521 0.000000 25 C 2.409261 2.782631 2.404138 1.382311 0.000000 26 C 8.013963 9.052564 8.999387 7.886140 6.675655 27 C 8.704704 9.617121 9.368442 8.139301 7.047227 28 C 10.081750 10.998594 10.731861 9.484271 8.413100 29 C 10.818827 11.832505 11.693618 10.505554 9.357002 30 C 10.278421 11.386093 11.407692 10.317630 9.086837 31 C 8.922484 10.049629 10.126767 9.086435 7.827483 32 H 8.964338 9.529697 9.249320 8.355963 7.714029 33 H 8.976468 10.028150 10.217838 9.386412 8.258074 34 H 5.147015 6.025808 5.843622 4.704440 3.519172 35 H 6.802461 8.064231 8.377911 7.511725 6.139928 36 H 2.910264 4.235399 5.267154 5.288678 4.293884 37 H 1.080590 2.126067 3.378709 3.863352 3.393488 38 H 2.140084 1.080145 2.152110 3.399853 3.862758 39 H 3.863154 3.400153 2.151072 1.080276 2.141455 40 H 3.386472 3.862251 3.383999 2.136530 1.079654 41 H 8.284118 9.084790 8.703901 7.418347 6.423770 42 H 11.893384 12.898355 12.733633 11.526108 10.397288 43 H 10.989552 12.147481 12.253860 11.213710 9.953020 44 H 6.706721 7.877487 8.208904 7.449937 6.201934 45 H 5.308935 6.355691 6.570995 5.802533 4.636888 46 H 6.361713 7.336737 7.209379 6.057264 4.837761 47 H 6.749537 7.894113 8.042022 7.080677 5.780277 48 H 7.780050 8.867085 8.850243 7.733344 6.464106 26 27 28 29 30 26 C 0.000000 27 C 1.391084 0.000000 28 C 2.398497 1.382438 0.000000 29 C 2.817455 2.425208 1.382152 0.000000 30 C 2.437834 2.783530 2.376713 1.387980 0.000000 31 C 1.389995 2.373249 2.711032 2.385949 1.380413 32 H 5.138315 5.137779 5.712570 6.258599 6.253825 33 H 3.393984 4.308184 4.737878 4.448779 3.557621 34 H 3.181745 3.591552 4.973201 5.854964 5.614909 35 H 2.709667 3.938110 4.876580 4.949726 4.038887 36 H 7.233969 8.255726 9.528178 9.937885 9.112832 37 H 8.323558 9.151394 10.510888 11.133275 10.470526 38 H 10.032523 10.643951 12.026352 12.828197 12.333626 39 H 8.103173 8.173996 9.470535 10.585958 10.538139 40 H 5.848300 6.099554 7.447336 8.446398 8.272424 41 H 2.141690 1.078136 2.141745 3.396447 3.861570 42 H 3.896852 3.396528 2.140673 1.079632 2.158260 43 H 3.400996 3.862788 3.370994 2.159081 1.079823 44 H 2.899045 4.197938 5.176547 5.237238 4.263588 45 H 3.443782 4.433479 5.668962 6.124749 5.451686 46 H 3.360168 3.611717 4.716661 5.485395 5.324571 47 H 3.995894 4.610816 5.522384 5.912870 5.448161 48 H 2.664059 3.038520 3.795017 4.214830 3.949989 31 32 33 34 35 31 C 0.000000 32 H 5.716533 0.000000 33 H 2.931455 4.152850 0.000000 34 H 4.416212 5.390679 5.247271 0.000000 35 H 2.804299 7.004537 4.398402 3.488389 0.000000 36 H 7.762778 9.345542 8.012911 5.248794 5.200070 37 H 9.096387 9.408946 9.045768 5.693481 6.828576 38 H 10.982585 10.348413 10.830793 7.055205 8.936578 39 H 9.379773 8.364871 9.761576 4.966266 8.038401 40 H 7.069951 7.183178 7.732902 2.694946 5.585304 41 H 3.358290 5.065574 5.007765 3.154284 4.413840 42 H 3.376729 6.942048 5.222588 6.904312 5.947045 43 H 2.129394 6.932199 3.784303 6.532452 4.530472 44 H 2.972052 5.153382 2.540915 3.534210 2.451054 45 H 4.130916 4.682554 3.704943 2.396574 3.255885 46 H 4.353494 7.439274 6.391903 2.551591 3.054059 47 H 4.501011 8.580034 6.690976 3.836113 2.508484 48 H 3.199695 7.595255 5.774510 3.651494 2.478146 36 37 38 39 40 36 H 0.000000 37 H 2.264752 0.000000 38 H 4.686700 2.449457 0.000000 39 H 6.303513 4.943595 4.291580 0.000000 40 H 4.768000 4.285758 4.942389 2.466146 0.000000 41 H 8.174923 8.841685 10.135339 7.349078 5.424223 42 H 10.993186 12.211331 13.898833 11.567741 9.467681 43 H 9.609708 11.097066 13.061345 11.487955 9.184743 44 H 5.519542 6.715660 8.683677 7.989282 5.783537 45 H 4.823214 5.498464 7.204704 6.326480 4.281342 46 H 5.801228 6.802232 8.357348 6.281797 3.964847 47 H 5.432345 6.938718 8.818715 7.493835 5.126659 48 H 6.719585 8.072650 9.856224 7.986253 5.620922 41 42 43 44 45 41 H 0.000000 42 H 4.276804 0.000000 43 H 4.940909 2.517363 0.000000 44 H 4.657935 6.246714 4.715662 0.000000 45 H 4.478557 7.181633 6.118384 1.766998 0.000000 46 H 3.371233 6.437062 6.188181 4.651553 4.332190 47 H 4.719750 6.816294 6.074820 4.766465 4.906691 48 H 3.315184 5.103925 4.705481 4.427541 4.777106 46 47 48 46 H 0.000000 47 H 1.769656 0.000000 48 H 1.768931 1.766952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389228 0.0703929 0.0657578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6743052835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6344520284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000783 -0.000540 0.000557 Rot= 1.000000 0.000018 0.000005 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39400128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1994. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1994. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2905 2704. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990334 A.U. after 7 cycles NFock= 7 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 0.000001532 0.000021313 0.000010034 2 9 -0.000001432 0.000005004 0.000001063 3 9 0.000015972 -0.000010206 -0.000017130 4 8 0.000032186 -0.000015154 -0.000004886 5 7 -0.000004241 0.000034896 -0.000004781 6 7 0.000015739 -0.000021189 0.000011498 7 7 0.000028877 0.000003051 -0.000000874 8 7 -0.000029104 0.000034732 0.000001130 9 7 -0.000038645 -0.000015474 -0.000011351 10 6 -0.000013355 -0.000002675 -0.000012142 11 6 -0.000003575 -0.000034257 0.000000980 12 6 -0.000005567 -0.000033122 -0.000007735 13 6 -0.000050763 0.000032880 -0.000022168 14 6 0.000025665 0.000012445 -0.000004349 15 6 -0.000008151 0.000009939 0.000011149 16 6 0.000032257 -0.000047112 0.000001736 17 6 -0.000011890 -0.000012182 -0.000009547 18 6 0.000010480 -0.000000721 0.000017816 19 6 0.000061798 0.000012330 0.000003897 20 6 0.000001761 0.000003902 -0.000008439 21 6 0.000004241 -0.000006596 -0.000004839 22 6 -0.000001830 -0.000001732 -0.000021232 23 6 -0.000030144 -0.000012638 0.000005405 24 6 -0.000009758 -0.000006317 0.000004337 25 6 -0.000016319 0.000006847 0.000009585 26 6 0.000017893 -0.000007731 0.000003144 27 6 0.000007242 -0.000008880 0.000005940 28 6 -0.000043095 0.000016460 0.000028587 29 6 0.000022126 -0.000006779 -0.000015238 30 6 0.000001999 -0.000001166 0.000006020 31 6 -0.000012845 0.000009114 0.000001807 32 1 0.000005376 -0.000002013 -0.000000197 33 1 0.000016363 0.000011627 0.000010405 34 1 -0.000005003 -0.000004224 0.000002508 35 1 -0.000003960 0.000014417 0.000005034 36 1 -0.000000128 0.000008402 0.000002991 37 1 -0.000000124 0.000000036 0.000004056 38 1 -0.000000695 -0.000002208 0.000000910 39 1 -0.000003756 -0.000005885 -0.000003046 40 1 0.000002006 -0.000001377 -0.000005445 41 1 -0.000002255 0.000001507 -0.000004647 42 1 -0.000002319 0.000001215 0.000003955 43 1 0.000000576 0.000005235 0.000001894 44 1 0.000001364 0.000014266 -0.000000077 45 1 0.000011035 -0.000007979 -0.000001213 46 1 -0.000004415 0.000003871 0.000001915 47 1 -0.000008874 0.000002723 0.000002297 48 1 -0.000004243 0.000001406 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061798 RMS 0.000015349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041823 RMS 0.000008216 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.80D-07 DEPred=-3.09D-07 R= 9.07D-01 Trust test= 9.07D-01 RLast= 5.61D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00351 0.00424 0.00521 0.00789 Eigenvalues --- 0.01086 0.01213 0.01365 0.01672 0.01730 Eigenvalues --- 0.01838 0.01875 0.01928 0.02118 0.02121 Eigenvalues --- 0.02183 0.02191 0.02224 0.02227 0.02235 Eigenvalues --- 0.02246 0.02255 0.02261 0.02264 0.02281 Eigenvalues --- 0.02293 0.02299 0.02314 0.02317 0.02323 Eigenvalues --- 0.02382 0.02473 0.02555 0.02632 0.02963 Eigenvalues --- 0.03741 0.04548 0.04940 0.05081 0.05357 Eigenvalues --- 0.05478 0.05667 0.05707 0.05969 0.07073 Eigenvalues --- 0.07141 0.07822 0.08167 0.09641 0.12780 Eigenvalues --- 0.15686 0.15859 0.15923 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16011 0.16098 0.16152 0.16254 0.16983 Eigenvalues --- 0.18926 0.19674 0.20893 0.22012 0.22302 Eigenvalues --- 0.22473 0.22954 0.23273 0.23538 0.23792 Eigenvalues --- 0.23854 0.24394 0.24603 0.24990 0.25007 Eigenvalues --- 0.25015 0.25268 0.25513 0.26238 0.26333 Eigenvalues --- 0.29159 0.29474 0.30112 0.30806 0.31060 Eigenvalues --- 0.31535 0.33438 0.34529 0.34895 0.34982 Eigenvalues --- 0.35045 0.35050 0.35134 0.35422 0.35832 Eigenvalues --- 0.35940 0.35951 0.35995 0.36015 0.36040 Eigenvalues --- 0.36242 0.36335 0.36463 0.36503 0.37102 Eigenvalues --- 0.38982 0.40232 0.41241 0.42159 0.42920 Eigenvalues --- 0.43390 0.44132 0.45080 0.46105 0.46483 Eigenvalues --- 0.47267 0.47323 0.47550 0.47830 0.48362 Eigenvalues --- 0.48414 0.48966 0.49317 0.50050 0.52919 Eigenvalues --- 0.53204 0.53858 0.54508 0.56462 0.60205 Eigenvalues --- 0.64242 0.67051 1.28780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.07001094D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16198 0.06004 -0.01864 -0.13845 -0.04815 RFO-DIIS coefs: -0.16844 0.04956 0.04650 0.08095 -0.02537 Iteration 1 RMS(Cart)= 0.00148689 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00001 0.00005 -0.00001 0.00004 3.27132 R2 3.23497 -0.00000 -0.00003 -0.00000 -0.00003 3.23494 R3 2.56200 0.00000 -0.00004 0.00002 -0.00002 2.56198 R4 2.53992 0.00003 0.00002 0.00004 0.00006 2.53998 R5 2.65507 0.00003 0.00000 0.00006 0.00007 2.65514 R6 1.83803 0.00000 -0.00004 0.00003 -0.00001 1.83801 R7 2.54861 0.00001 -0.00009 0.00011 0.00002 2.54862 R8 2.53709 -0.00001 0.00003 -0.00009 -0.00005 2.53704 R9 2.72586 0.00001 0.00004 0.00002 0.00005 2.72591 R10 2.49242 0.00000 -0.00004 0.00003 -0.00001 2.49241 R11 2.56236 -0.00001 0.00006 -0.00005 0.00001 2.56237 R12 2.49193 0.00001 -0.00008 0.00013 0.00004 2.49198 R13 2.45968 -0.00003 -0.00001 -0.00003 -0.00004 2.45963 R14 2.60088 0.00000 0.00003 0.00000 0.00003 2.60091 R15 2.19101 -0.00002 0.00002 -0.00002 -0.00001 2.19100 R16 2.03607 -0.00000 -0.00003 0.00003 -0.00000 2.03607 R17 2.03570 -0.00001 0.00001 -0.00001 0.00000 2.03571 R18 2.92508 -0.00002 0.00008 -0.00012 -0.00004 2.92504 R19 2.05275 0.00001 -0.00000 0.00002 0.00002 2.05276 R20 2.05480 0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94858 -0.00002 -0.00006 0.00002 -0.00004 2.94854 R22 2.86648 -0.00001 -0.00009 0.00001 -0.00008 2.86640 R23 2.88948 -0.00001 -0.00001 -0.00003 -0.00004 2.88944 R24 2.83385 0.00001 -0.00011 0.00010 -0.00000 2.83385 R25 2.05901 0.00001 -0.00000 0.00002 0.00002 2.05903 R26 2.05671 -0.00000 -0.00001 -0.00000 -0.00001 2.05670 R27 2.05667 0.00000 0.00002 0.00000 0.00003 2.05669 R28 2.05700 0.00000 -0.00002 0.00001 -0.00001 2.05699 R29 2.58397 0.00000 0.00001 -0.00001 0.00001 2.58398 R30 2.03356 0.00000 -0.00002 0.00001 -0.00001 2.03355 R31 2.77040 -0.00001 0.00004 -0.00005 -0.00001 2.77039 R32 2.69660 0.00001 -0.00001 0.00003 0.00003 2.69663 R33 2.64353 -0.00001 0.00000 -0.00001 -0.00001 2.64352 R34 2.64242 -0.00001 -0.00003 -0.00001 -0.00005 2.64237 R35 2.60990 -0.00001 0.00004 -0.00003 0.00001 2.60991 R36 2.04202 0.00000 -0.00001 0.00001 0.00000 2.04202 R37 2.64326 -0.00001 -0.00004 -0.00000 -0.00004 2.64322 R38 2.04118 0.00000 -0.00002 0.00001 -0.00001 2.04117 R39 2.64093 -0.00001 -0.00003 -0.00000 -0.00003 2.64090 R40 2.61219 -0.00000 0.00004 -0.00002 0.00002 2.61221 R41 2.04143 0.00000 -0.00002 0.00001 -0.00001 2.04141 R42 2.04025 0.00001 -0.00002 0.00002 0.00000 2.04025 R43 2.62877 -0.00001 0.00001 -0.00001 -0.00000 2.62877 R44 2.62671 0.00001 -0.00004 0.00004 0.00000 2.62671 R45 2.61243 -0.00001 -0.00005 0.00000 -0.00004 2.61239 R46 2.03738 -0.00000 0.00002 -0.00002 0.00000 2.03738 R47 2.61189 -0.00001 0.00003 -0.00003 -0.00001 2.61188 R48 2.62290 0.00001 -0.00002 0.00002 -0.00000 2.62290 R49 2.04021 -0.00000 0.00000 -0.00001 -0.00001 2.04020 R50 2.60860 0.00000 0.00002 -0.00000 0.00002 2.60862 R51 2.04057 0.00000 -0.00001 0.00001 0.00000 2.04057 A1 1.56211 0.00000 -0.00009 0.00008 -0.00001 1.56210 A2 1.85438 -0.00000 0.00011 -0.00013 -0.00002 1.85436 A3 1.91574 0.00000 0.00019 -0.00016 0.00002 1.91576 A4 2.12755 -0.00002 -0.00024 0.00015 -0.00010 2.12745 A5 2.23728 0.00002 0.00005 0.00001 0.00006 2.23734 A6 1.78486 -0.00001 -0.00033 0.00031 -0.00003 1.78483 A7 1.78535 -0.00001 -0.00027 0.00024 -0.00004 1.78531 A8 1.95795 0.00001 -0.00002 0.00006 0.00003 1.95798 A9 2.01145 0.00001 0.00037 -0.00034 0.00003 2.01148 A10 2.12124 -0.00000 -0.00018 0.00020 0.00002 2.12125 A11 2.15047 -0.00001 -0.00019 0.00014 -0.00005 2.15042 A12 1.92734 0.00000 0.00005 -0.00004 0.00001 1.92735 A13 2.13887 0.00001 -0.00002 -0.00001 -0.00003 2.13884 A14 2.21690 -0.00001 -0.00003 0.00005 0.00002 2.21692 A15 1.97136 0.00000 0.00008 -0.00009 -0.00001 1.97135 A16 1.87800 -0.00000 -0.00002 0.00001 -0.00001 1.87800 A17 1.88569 -0.00000 -0.00009 0.00001 -0.00008 1.88561 A18 1.93272 0.00001 0.00002 0.00005 0.00007 1.93279 A19 1.89605 -0.00001 0.00007 -0.00006 0.00000 1.89605 A20 1.89833 0.00000 -0.00007 0.00010 0.00003 1.89836 A21 1.91358 -0.00000 0.00010 -0.00012 -0.00002 1.91356 A22 1.92787 0.00000 -0.00019 0.00013 -0.00006 1.92781 A23 1.86752 -0.00001 -0.00002 -0.00003 -0.00005 1.86747 A24 1.90078 -0.00001 0.00004 -0.00001 0.00003 1.90081 A25 1.93949 0.00001 0.00008 -0.00004 0.00004 1.93953 A26 1.91466 0.00001 -0.00001 0.00007 0.00006 1.91472 A27 1.94181 0.00000 0.00003 0.00003 0.00006 1.94187 A28 1.91618 0.00001 -0.00031 0.00036 0.00005 1.91623 A29 1.87959 -0.00000 0.00006 -0.00009 -0.00003 1.87956 A30 1.91631 -0.00001 0.00012 -0.00013 -0.00001 1.91629 A31 1.91165 0.00000 0.00006 -0.00006 0.00000 1.91165 A32 1.89746 -0.00000 0.00003 -0.00010 -0.00007 1.89739 A33 1.91851 -0.00000 0.00011 -0.00006 0.00005 1.91856 A34 1.92610 -0.00000 -0.00001 -0.00000 -0.00001 1.92609 A35 1.92872 0.00000 -0.00010 0.00006 -0.00003 1.92868 A36 1.89856 0.00000 0.00000 -0.00000 0.00000 1.89856 A37 1.89720 0.00000 0.00003 -0.00001 0.00002 1.89721 A38 1.89411 -0.00000 -0.00004 0.00001 -0.00002 1.89409 A39 1.98591 -0.00001 0.00007 -0.00008 -0.00001 1.98590 A40 2.15137 -0.00002 -0.00022 0.00001 -0.00021 2.15117 A41 2.14587 0.00002 0.00015 0.00007 0.00022 2.14608 A42 1.92938 -0.00000 0.00010 -0.00007 0.00003 1.92941 A43 2.10530 0.00000 -0.00008 0.00004 -0.00004 2.10526 A44 2.24838 0.00000 -0.00002 0.00004 0.00001 2.24839 A45 1.98938 -0.00001 -0.00007 0.00002 -0.00005 1.98933 A46 2.08560 -0.00001 0.00008 -0.00005 0.00003 2.08564 A47 2.20817 0.00001 -0.00002 0.00003 0.00001 2.20819 A48 2.11559 0.00001 0.00003 0.00000 0.00003 2.11562 A49 2.09191 -0.00000 0.00005 -0.00002 0.00003 2.09194 A50 2.07569 -0.00000 -0.00008 0.00002 -0.00006 2.07563 A51 2.10829 0.00000 0.00004 -0.00002 0.00003 2.10831 A52 2.09865 0.00000 0.00000 0.00002 0.00003 2.09867 A53 2.07617 -0.00000 -0.00005 -0.00001 -0.00005 2.07612 A54 2.08989 0.00001 0.00001 0.00001 0.00003 2.08992 A55 2.09983 -0.00000 0.00001 -0.00001 -0.00001 2.09983 A56 2.09344 -0.00000 -0.00002 -0.00000 -0.00002 2.09342 A57 2.09371 0.00001 0.00001 0.00002 0.00003 2.09374 A58 2.09491 -0.00000 0.00003 -0.00001 0.00002 2.09493 A59 2.09456 -0.00001 -0.00004 -0.00001 -0.00005 2.09451 A60 2.08969 0.00000 0.00001 0.00001 0.00002 2.08971 A61 2.09338 -0.00000 -0.00001 0.00000 -0.00001 2.09337 A62 2.10012 -0.00000 -0.00000 -0.00001 -0.00001 2.10010 A63 2.10825 0.00000 0.00005 -0.00001 0.00004 2.10828 A64 2.08210 0.00000 -0.00004 0.00004 -0.00000 2.08210 A65 2.09281 -0.00001 -0.00000 -0.00003 -0.00003 2.09278 A66 2.10373 -0.00001 0.00001 -0.00001 0.00001 2.10373 A67 2.13466 0.00001 -0.00002 -0.00000 -0.00002 2.13464 A68 2.04478 0.00000 0.00001 0.00001 0.00002 2.04479 A69 2.08943 -0.00001 -0.00000 -0.00003 -0.00003 2.08941 A70 2.09038 0.00001 0.00005 0.00001 0.00007 2.09045 A71 2.10337 -0.00000 -0.00005 0.00001 -0.00004 2.10333 A72 2.06838 -0.00000 -0.00002 -0.00001 -0.00003 2.06835 A73 2.07464 -0.00001 0.00002 -0.00004 -0.00002 2.07462 A74 2.14016 0.00001 0.00000 0.00005 0.00005 2.14021 A75 2.06264 -0.00001 -0.00000 -0.00003 -0.00003 2.06261 A76 2.09994 0.00000 0.00000 0.00003 0.00003 2.09998 A77 2.12060 0.00000 -0.00000 -0.00000 -0.00000 2.12059 A78 2.07782 0.00000 -0.00001 0.00002 0.00001 2.07783 A79 2.12171 -0.00000 0.00001 -0.00001 -0.00000 2.12171 A80 2.08365 -0.00000 -0.00000 -0.00001 -0.00001 2.08364 A81 2.07380 0.00001 -0.00001 0.00002 0.00001 2.07381 A82 2.05767 0.00000 0.00001 -0.00000 0.00001 2.05768 A83 2.15153 -0.00001 -0.00000 -0.00002 -0.00002 2.15151 A84 3.14185 -0.00003 0.00009 -0.00032 -0.00023 3.14162 A85 3.14081 0.00004 -0.00044 0.00080 0.00036 3.14117 D1 0.00080 -0.00001 -0.00031 -0.00006 -0.00038 0.00043 D2 3.13375 -0.00001 -0.00012 -0.00027 -0.00039 3.13336 D3 0.00510 0.00001 0.00023 0.00013 0.00037 0.00546 D4 -3.12067 0.00000 0.00011 -0.00009 0.00002 -3.12065 D5 1.24555 -0.00001 -0.00078 0.00027 -0.00051 1.24504 D6 -0.84924 0.00001 -0.00077 0.00027 -0.00050 -0.84974 D7 -2.93251 0.00000 -0.00063 0.00013 -0.00050 -2.93301 D8 0.00644 -0.00000 0.00010 -0.00007 0.00004 0.00647 D9 3.07627 -0.00000 -0.00004 -0.00016 -0.00020 3.07607 D10 -0.00814 0.00000 -0.00010 0.00005 -0.00005 -0.00820 D11 -3.13754 0.00001 -0.00010 0.00000 -0.00010 -3.13764 D12 -3.07222 0.00000 0.00007 0.00014 0.00021 -3.07201 D13 0.08157 0.00001 0.00007 0.00009 0.00016 0.08173 D14 -1.34725 0.00001 -0.00018 0.00011 -0.00007 -1.34732 D15 2.79737 -0.00000 -0.00025 0.00010 -0.00014 2.79723 D16 0.75049 -0.00000 -0.00011 -0.00002 -0.00013 0.75037 D17 1.70839 0.00001 -0.00035 -0.00000 -0.00035 1.70804 D18 -0.43017 -0.00000 -0.00042 -0.00001 -0.00043 -0.43059 D19 -2.47705 -0.00000 -0.00028 -0.00013 -0.00041 -2.47746 D20 -0.00289 0.00000 -0.00008 0.00007 -0.00001 -0.00290 D21 3.13057 -0.00000 0.00008 -0.00018 -0.00009 3.13048 D22 -0.00176 -0.00000 0.00002 -0.00004 -0.00002 -0.00178 D23 -3.13507 0.00000 -0.00014 0.00021 0.00006 -3.13500 D24 0.00584 0.00000 0.00005 -0.00000 0.00004 0.00589 D25 3.13455 -0.00001 0.00005 0.00004 0.00009 3.13465 D26 -0.00650 0.00001 0.00030 -0.00003 0.00027 -0.00622 D27 -3.13947 0.00000 0.00010 0.00019 0.00029 -3.13918 D28 0.01065 0.00000 -0.00011 0.00013 0.00002 0.01067 D29 -3.13846 -0.00000 -0.00005 0.00006 0.00001 -3.13845 D30 1.25066 -0.00001 0.00020 -0.00021 -0.00001 1.25065 D31 -2.92127 -0.00002 0.00005 -0.00012 -0.00008 -2.92135 D32 -0.81021 -0.00000 0.00011 -0.00007 0.00004 -0.81018 D33 -2.92483 -0.00000 0.00024 -0.00023 0.00002 -2.92482 D34 -0.81359 -0.00001 0.00009 -0.00014 -0.00005 -0.81363 D35 1.29747 0.00000 0.00015 -0.00009 0.00007 1.29754 D36 -0.84114 0.00000 0.00022 -0.00012 0.00010 -0.84105 D37 1.27010 -0.00000 0.00007 -0.00004 0.00003 1.27013 D38 -2.90202 0.00001 0.00013 0.00002 0.00015 -2.90188 D39 -0.98077 0.00001 -0.00010 0.00012 0.00002 -0.98075 D40 1.14413 -0.00000 -0.00014 0.00022 0.00008 1.14421 D41 -3.07587 0.00000 -0.00023 0.00024 0.00001 -3.07586 D42 -3.08325 0.00002 -0.00013 0.00020 0.00007 -3.08318 D43 -0.95834 0.00001 -0.00017 0.00029 0.00012 -0.95822 D44 1.10485 0.00001 -0.00026 0.00031 0.00005 1.10490 D45 1.07373 -0.00000 -0.00025 0.00021 -0.00004 1.07370 D46 -3.08454 -0.00001 -0.00029 0.00030 0.00002 -3.08453 D47 -1.02136 -0.00001 -0.00038 0.00032 -0.00006 -1.02142 D48 0.08580 -0.00000 -0.00025 0.00001 -0.00024 0.08556 D49 -3.06253 -0.00000 -0.00022 0.00001 -0.00021 -3.06273 D50 2.17434 -0.00001 -0.00009 -0.00018 -0.00027 2.17407 D51 -0.97398 -0.00001 -0.00006 -0.00018 -0.00024 -0.97422 D52 -2.00597 -0.00000 -0.00000 -0.00016 -0.00017 -2.00613 D53 1.12889 -0.00001 0.00003 -0.00017 -0.00014 1.12876 D54 1.02068 0.00000 0.00041 0.00001 0.00042 1.02110 D55 3.11476 -0.00000 0.00048 -0.00004 0.00044 3.11520 D56 -1.07335 0.00000 0.00037 0.00002 0.00039 -1.07296 D57 -1.10415 -0.00000 0.00070 -0.00037 0.00033 -1.10382 D58 0.98993 -0.00000 0.00077 -0.00042 0.00035 0.99028 D59 3.08501 -0.00000 0.00066 -0.00036 0.00029 3.08530 D60 3.09669 0.00000 0.00055 -0.00013 0.00042 3.09710 D61 -1.09243 0.00000 0.00062 -0.00017 0.00044 -1.09198 D62 1.00265 0.00000 0.00051 -0.00012 0.00039 1.00304 D63 2.29659 0.00001 0.00050 0.00042 0.00092 2.29751 D64 -0.85444 0.00001 0.00072 0.00019 0.00091 -0.85353 D65 -1.84652 0.00001 0.00041 0.00061 0.00102 -1.84550 D66 1.28564 0.00001 0.00063 0.00038 0.00100 1.28665 D67 0.24451 0.00000 0.00058 0.00039 0.00097 0.24548 D68 -2.90652 0.00001 0.00080 0.00016 0.00096 -2.90556 D69 -0.00986 -0.00001 -0.00012 -0.00018 -0.00030 -0.01016 D70 3.13988 -0.00001 -0.00020 -0.00010 -0.00029 3.13959 D71 3.11425 0.00000 0.00001 0.00007 0.00008 3.11433 D72 -0.01920 0.00000 -0.00006 0.00015 0.00009 -0.01911 D73 2.94752 0.00001 0.00104 0.00023 0.00127 2.94879 D74 -0.19288 0.00001 0.00102 0.00024 0.00127 -0.19162 D75 -0.20263 0.00001 0.00112 0.00015 0.00127 -0.20136 D76 2.94016 0.00001 0.00110 0.00016 0.00126 2.94142 D77 3.13778 0.00000 0.00001 0.00001 0.00002 3.13780 D78 -0.01759 0.00000 0.00004 -0.00000 0.00004 -0.01755 D79 -0.00500 0.00000 0.00003 0.00000 0.00003 -0.00497 D80 3.12281 0.00000 0.00006 -0.00001 0.00005 3.12286 D81 -3.14052 -0.00000 0.00004 -0.00004 0.00000 -3.14051 D82 -0.00590 0.00000 -0.00002 0.00004 0.00002 -0.00588 D83 0.00224 -0.00000 0.00002 -0.00003 -0.00001 0.00224 D84 3.13686 0.00000 -0.00004 0.00005 0.00001 3.13687 D85 0.00451 0.00000 -0.00006 0.00003 -0.00003 0.00448 D86 3.13883 -0.00000 0.00000 -0.00002 -0.00001 3.13882 D87 -3.12348 0.00000 -0.00010 0.00005 -0.00005 -3.12353 D88 0.01084 -0.00000 -0.00003 -0.00000 -0.00003 0.01081 D89 3.13784 -0.00000 0.00004 -0.00005 -0.00000 3.13784 D90 -0.00124 -0.00000 0.00005 -0.00004 0.00000 -0.00124 D91 0.00350 -0.00000 -0.00002 0.00000 -0.00002 0.00348 D92 -3.13558 -0.00000 -0.00002 0.00001 -0.00001 -3.13560 D93 -3.14055 0.00000 0.00001 0.00002 0.00003 -3.14052 D94 0.00363 0.00000 0.00001 -0.00001 -0.00000 0.00363 D95 -0.00147 0.00000 0.00000 0.00001 0.00002 -0.00145 D96 -3.14047 -0.00000 0.00000 -0.00002 -0.00001 -3.14049 D97 0.00094 -0.00000 -0.00004 0.00002 -0.00002 0.00093 D98 -3.13363 -0.00000 0.00003 -0.00006 -0.00004 -3.13367 D99 3.13993 0.00000 -0.00004 0.00005 0.00002 3.13995 D100 0.00536 -0.00000 0.00003 -0.00003 -0.00000 0.00536 D101 3.13378 -0.00000 0.00003 -0.00002 0.00000 3.13378 D102 -0.00902 -0.00000 0.00008 -0.00007 0.00002 -0.00900 D103 -0.00142 0.00000 -0.00000 -0.00002 -0.00002 -0.00145 D104 3.13897 -0.00000 0.00005 -0.00006 -0.00001 3.13896 D105 0.02853 -0.00000 0.00004 -0.00006 -0.00002 0.02850 D106 -3.13395 0.00000 0.00005 -0.00000 0.00005 -3.13390 D107 -3.11958 -0.00000 0.00007 -0.00006 0.00001 -3.11958 D108 0.00112 -0.00000 0.00008 -0.00000 0.00008 0.00120 D109 3.14129 -0.00000 -0.00001 -0.00001 -0.00003 3.14127 D110 -0.00132 0.00000 -0.00011 0.00007 -0.00004 -0.00136 D111 0.00091 0.00000 -0.00007 0.00003 -0.00004 0.00087 D112 3.14148 0.00000 -0.00016 0.00011 -0.00006 3.14143 D113 -3.13828 -0.00000 0.00004 0.00000 0.00004 -3.13824 D114 -0.00096 0.00000 -0.00001 0.00004 0.00002 -0.00093 D115 0.00433 -0.00000 0.00014 -0.00008 0.00006 0.00439 D116 -3.14153 0.00000 0.00008 -0.00004 0.00004 -3.14149 D117 -0.00451 0.00000 -0.00005 0.00005 -0.00000 -0.00452 D118 3.13431 0.00000 -0.00007 0.00005 -0.00002 3.13429 D119 3.14140 0.00000 0.00000 0.00001 0.00001 3.14142 D120 -0.00296 0.00000 -0.00002 0.00001 -0.00000 -0.00296 D121 3.12279 0.00000 -0.00004 0.00005 0.00001 3.12279 D122 0.00190 -0.00000 -0.00006 -0.00001 -0.00007 0.00183 D123 -0.01610 0.00000 -0.00002 0.00005 0.00002 -0.01608 D124 -3.13699 -0.00000 -0.00004 -0.00001 -0.00005 -3.13704 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.008944 0.000006 NO RMS Displacement 0.001487 0.000004 NO Predicted change in Energy=-1.235500D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901273 8.106190 6.708065 2 9 0 -1.698170 11.029884 3.032460 3 9 0 2.323062 9.169727 -0.072950 4 8 0 1.177730 8.316224 4.493586 5 7 0 1.078079 11.288050 4.980569 6 7 0 2.364074 11.072836 5.325271 7 7 0 2.155565 13.027138 4.211213 8 7 0 -0.480454 7.325663 6.511603 9 7 0 3.576265 4.011460 12.027107 10 6 0 2.966064 12.142976 4.843627 11 6 0 0.974689 12.449472 4.315109 12 6 0 0.046072 10.314416 5.240907 13 6 0 0.063654 9.133916 4.239909 14 6 0 -1.257723 8.318963 4.395930 15 6 0 -1.261122 7.089026 3.487548 16 6 0 -1.427586 7.895707 5.824506 17 6 0 -2.169352 7.377488 8.073251 18 6 0 -0.876702 7.028527 7.795743 19 6 0 2.819948 4.522163 11.311955 20 6 0 0.069275 6.385105 8.712460 21 6 0 -0.207645 6.273185 10.079093 22 6 0 0.687791 5.661345 10.934253 23 6 0 1.889332 5.151148 10.431814 24 6 0 2.179367 5.260146 9.069089 25 6 0 1.274010 5.871751 8.222280 26 6 0 0.193305 9.629585 2.812221 27 6 0 1.222382 9.171748 1.995829 28 6 0 1.319070 9.627774 0.694381 29 6 0 0.425222 10.532669 0.153518 30 6 0 -0.603646 10.999400 0.959791 31 6 0 -0.697566 10.541794 2.258769 32 1 0 4.026647 12.293218 4.959712 33 1 0 0.034575 12.824251 3.946067 34 1 0 0.991591 7.854194 5.328989 35 1 0 -2.084893 8.974317 4.124796 36 1 0 -2.725829 7.235901 8.983359 37 1 0 -1.124324 6.677822 10.483625 38 1 0 0.467133 5.581501 11.988597 39 1 0 3.107198 4.864826 8.682006 40 1 0 1.491890 5.950963 7.167808 41 1 0 1.938820 8.465163 2.382912 42 1 0 0.535907 10.863860 -0.868078 43 1 0 -1.328392 11.712149 0.595438 44 1 0 -0.908772 10.831398 5.209307 45 1 0 0.198486 9.922127 6.243509 46 1 0 -0.410850 6.451722 3.722934 47 1 0 -2.176713 6.517516 3.627507 48 1 0 -1.195550 7.386609 2.442559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848249 0.000000 3 F 8.625946 5.410551 0.000000 4 O 4.646105 4.215405 4.784716 0.000000 5 N 5.379937 3.401373 5.619193 3.013110 0.000000 6 N 6.199756 4.664831 5.724011 3.114164 1.348673 7 N 7.484758 4.497750 5.767298 4.819607 2.185706 8 N 2.551114 5.225756 7.390306 2.793417 4.524777 9 N 9.328318 12.569074 13.213237 9.002105 10.432804 10 C 7.361889 5.125854 5.781556 4.238478 2.077050 11 C 6.293919 3.287034 5.641800 4.142079 1.342545 12 C 3.964297 2.903707 5.893393 2.414935 1.442491 13 C 3.992344 2.855985 4.868979 1.405040 2.493578 14 C 2.844731 3.066291 5.789362 2.437411 3.822729 15 C 3.754524 3.991050 5.463775 2.909661 5.033168 16 C 1.731107 4.206163 7.104258 2.955647 4.300998 17 C 1.711855 6.242723 9.473886 4.989808 5.950042 18 C 2.538364 6.274914 8.760112 4.096717 5.467167 19 C 8.171501 11.459226 12.307023 7.973828 9.428562 20 C 3.975410 7.547201 9.487735 4.770408 6.243683 21 C 4.688216 8.631506 10.856261 6.106648 7.266148 22 C 6.059646 9.846439 11.667964 6.983596 8.201128 23 C 6.748961 10.108420 11.255540 6.766582 8.248381 24 C 6.283893 9.206849 9.943961 5.592684 7.366442 25 C 4.971775 7.897748 8.988214 4.459582 6.315329 26 C 5.203340 2.363688 3.615459 2.349681 2.869681 27 C 6.351780 3.613433 2.343362 2.640589 3.661726 28 C 7.502726 4.066480 1.344100 4.021704 4.602825 29 C 7.740507 3.611693 2.347487 4.931033 4.929224 30 C 6.833184 2.344113 3.602760 4.781260 4.367857 31 C 5.530346 1.355742 4.055081 3.669374 3.334368 32 H 8.281547 6.171211 6.163285 4.914274 3.115261 33 H 6.205476 2.656470 5.894508 4.682829 2.125796 34 H 4.137601 4.753301 5.717026 0.972634 3.452571 35 H 2.844890 2.359684 6.090100 3.348701 4.011247 36 H 2.442365 7.131872 10.547404 6.046729 6.849231 37 H 4.410514 8.648098 11.381359 6.623018 7.509221 38 H 6.753091 10.704476 12.720093 8.009922 9.058169 39 H 7.106659 9.644525 9.787558 5.760022 7.686077 40 H 4.914900 7.285124 7.967426 3.583939 5.782712 41 H 6.500946 4.497489 2.583663 2.248641 3.931588 42 H 8.764524 4.498095 2.587709 5.970748 5.889020 43 H 7.269188 2.557596 4.499308 5.745303 5.019993 44 H 3.693656 2.324050 6.411563 3.345422 2.051446 45 H 3.622422 3.890407 6.706533 2.569061 2.057778 46 H 4.224982 4.805571 5.410228 2.567851 5.214272 47 H 3.541004 4.576522 6.401217 3.903554 5.931479 48 H 4.649927 3.724791 4.678454 3.271598 5.179974 6 7 8 9 10 6 N 0.000000 7 N 2.259181 0.000000 8 N 4.851807 6.689336 0.000000 9 N 9.810558 12.016200 7.606687 0.000000 10 C 1.318929 1.355950 6.153628 10.867211 0.000000 11 C 2.201351 1.318697 5.761549 11.723616 2.082990 12 C 2.440379 3.587352 3.290068 9.911712 3.468115 13 C 3.198336 4.419739 2.954053 9.960846 4.224086 14 C 4.643802 5.818210 2.463101 10.007841 5.715233 15 C 5.691223 6.889022 3.132148 10.285708 6.726847 16 C 4.971928 6.463225 1.301580 8.865560 6.189150 17 C 6.462116 8.095604 2.300828 7.744368 7.714457 18 C 5.741280 7.617535 1.376342 6.843686 7.045525 19 C 8.885917 11.099394 6.464955 1.159429 9.996869 20 C 6.222055 8.290382 2.455732 5.377737 7.517468 21 C 7.228361 9.253792 3.729493 4.819557 8.481566 22 C 7.972128 10.080106 4.867708 3.501390 9.181383 23 C 7.833808 10.039820 5.070745 2.586424 9.015145 24 C 6.916477 9.161097 4.228681 3.501487 8.114602 25 C 6.052452 8.250173 2.849284 4.820557 7.321652 26 C 3.620861 4.165455 4.409925 11.310256 4.258162 27 C 4.000348 4.543434 5.167195 11.523710 4.469740 28 C 4.962397 4.962208 6.509844 12.847902 5.123971 29 C 5.549591 5.067678 7.178467 13.908176 5.571902 30 C 5.279221 4.721940 6.658389 13.740031 5.397665 31 C 4.365671 4.257855 5.336407 12.503253 4.761036 32 H 2.094545 2.144723 6.884688 10.896717 1.077443 33 H 3.224318 2.147106 6.089475 12.470448 3.140602 34 H 3.499054 5.418821 1.960826 8.143214 4.746343 35 H 5.063420 5.866371 3.314987 10.914448 6.005771 36 H 7.349203 8.952084 3.340560 7.705700 8.579884 37 H 7.621920 9.508661 4.075686 5.620263 8.854871 38 H 8.840422 10.898442 5.825589 3.483276 10.017395 39 H 7.096428 9.355049 4.861853 3.483958 8.229492 40 H 5.512643 7.697674 2.492096 5.631969 6.776137 41 H 3.954526 4.919480 4.919089 10.748357 4.542758 42 H 6.460917 5.753457 8.246910 14.915930 6.337617 43 H 6.034430 5.190470 7.413587 14.630083 6.055995 44 H 3.283787 3.899696 3.764254 10.635296 4.107106 45 H 2.618600 4.195412 2.697121 8.932826 3.814621 46 H 5.623378 7.075380 2.923233 9.529494 6.711920 47 H 6.652224 7.841207 3.442151 10.484768 7.718348 48 H 5.879560 6.795122 4.131852 11.226104 6.760709 11 12 13 14 15 11 C 0.000000 12 C 2.505573 0.000000 13 C 3.439266 1.547866 0.000000 14 C 4.695881 2.528972 1.560298 0.000000 15 C 5.866694 3.896944 2.550031 1.529024 0.000000 16 C 5.365257 2.891783 2.503579 1.499609 2.477865 17 C 7.052209 4.642825 4.771360 3.903862 4.683671 18 C 6.702918 4.263304 4.238030 3.656382 4.325736 19 C 10.733269 8.837545 8.881400 8.881131 9.190499 20 C 7.545397 5.243253 5.249734 4.912551 5.437386 21 C 8.530413 6.309038 6.507954 6.130759 6.724870 22 C 9.485465 7.380857 7.567202 7.321040 7.828790 23 C 9.566410 7.549998 7.585199 7.508056 7.867882 24 C 8.702758 6.689662 6.542425 6.558076 6.807009 25 C 7.656500 5.489416 5.288285 5.199949 5.506935 26 C 3.289529 2.527685 1.516835 2.516217 3.004308 27 C 4.022921 3.635923 2.525862 3.555088 3.568018 28 C 4.603287 4.771048 3.793511 4.696202 4.572134 29 C 4.614639 5.106165 4.334262 5.072560 5.081160 30 C 3.981459 4.383982 3.832035 4.406769 4.702431 31 C 3.265610 3.081858 2.546859 3.134041 3.707978 32 H 3.123200 4.454179 5.119045 6.636047 7.563821 33 H 1.077249 2.824184 3.702129 4.708506 5.897616 34 H 4.705829 2.637131 1.919597 2.479117 3.008505 35 H 4.634001 2.753648 2.157540 1.089593 2.153836 36 H 7.916294 5.582708 5.820997 4.936888 5.689542 37 H 8.704503 6.486966 6.813786 6.306438 7.009486 38 H 10.310628 8.252824 8.533735 8.253328 8.804961 39 H 9.008010 7.135102 6.871719 7.025243 7.142246 40 H 7.115898 4.984281 4.554519 4.566301 4.734826 41 H 4.531849 3.894916 2.722483 3.780410 3.654258 42 H 5.438026 6.153172 5.413618 6.115831 6.037397 43 H 4.436641 5.042141 4.676242 5.095336 5.453631 44 H 2.639163 1.086276 2.183298 2.663771 4.134484 45 H 3.272414 1.087350 2.157283 2.846792 4.213341 46 H 6.184125 4.175335 2.772469 2.157940 1.088358 47 H 6.752202 4.686180 3.498547 2.163383 1.088356 48 H 5.817987 4.236087 2.805199 2.165365 1.088511 16 17 18 19 20 16 C 0.000000 17 C 2.423969 0.000000 18 C 2.222893 1.367381 0.000000 19 C 7.715856 6.598121 5.684261 0.000000 20 C 3.586473 2.530783 1.466026 4.218309 0.000000 21 C 4.714058 3.015159 2.496370 3.708415 1.398891 22 C 5.964621 4.392464 3.763916 2.446730 2.417179 23 C 6.305699 5.195414 4.257272 1.426995 2.791315 24 C 5.521197 4.938238 3.753417 2.446510 2.417686 25 C 4.140572 3.761143 2.479037 3.709098 1.398284 26 C 3.835034 6.191327 5.722405 10.258192 6.734602 27 C 4.827979 7.187371 6.529821 10.533806 7.362620 28 C 6.071437 8.466440 7.874442 11.876564 8.738792 29 C 6.522773 8.911182 8.507504 12.898512 9.517588 30 C 5.829000 8.134556 7.910287 12.682386 9.047012 31 C 4.499910 6.781386 6.559971 11.426681 7.714677 32 H 7.059365 8.499937 7.733232 10.109224 8.040504 33 H 5.473298 7.180402 7.017182 11.442870 8.011386 34 H 2.469752 4.213049 3.202674 7.088103 3.802205 35 H 2.117656 4.259965 4.326856 9.774170 5.691320 36 H 3.478381 1.076109 2.207421 6.598665 2.934254 37 H 4.825204 2.718734 2.721951 4.570588 2.155779 38 H 6.851389 5.050402 4.634630 2.667542 3.396637 39 H 6.157581 5.875886 4.619363 2.667689 3.397227 40 H 3.756305 4.032306 2.676877 4.580301 2.144356 41 H 4.847838 7.102118 6.268160 9.800584 6.919900 42 H 7.579968 9.970987 9.579512 13.920746 10.586014 43 H 6.474428 8.684134 8.601438 13.555381 9.809022 44 H 3.043997 4.660551 4.599186 9.536882 5.744404 45 H 2.631739 3.928078 3.455196 7.856260 4.315430 46 H 2.745077 4.782743 4.139746 8.470803 5.013016 47 H 2.699519 4.528162 4.396061 9.380767 5.560463 48 H 3.427912 5.714286 5.374613 10.148668 6.474137 21 22 23 24 25 21 C 0.000000 22 C 1.381105 0.000000 23 C 2.404307 1.398731 0.000000 24 C 2.782837 2.421693 1.397505 0.000000 25 C 2.409192 2.782575 2.404149 1.382324 0.000000 26 C 8.014587 9.053113 8.999506 7.885737 6.675176 27 C 8.705504 9.617908 9.368880 8.139255 7.047080 28 C 10.082506 10.999366 10.732333 9.484304 8.413025 29 C 10.819462 11.833131 11.693920 10.505424 9.356790 30 C 10.278891 11.386507 11.407727 10.317215 9.086370 31 C 8.922921 10.049976 10.126687 9.085869 7.826869 32 H 8.965382 9.530207 9.247767 8.352457 7.710810 33 H 8.977145 10.028392 10.216729 9.384092 8.255873 34 H 5.147936 6.026597 5.843905 4.704067 3.518660 35 H 6.802487 8.064259 8.377922 7.511659 6.139831 36 H 2.910104 4.235329 5.267251 5.288847 4.294049 37 H 1.080591 2.126041 3.378689 3.863300 3.393440 38 H 2.140084 1.080142 2.152075 3.399785 3.862699 39 H 3.863096 3.400087 2.151048 1.080269 2.141454 40 H 3.386417 3.862196 3.383992 2.136521 1.079655 41 H 8.285124 9.085807 8.704595 7.418555 6.423859 42 H 11.894020 12.899002 12.733986 11.526052 10.397141 43 H 10.989909 12.147770 12.253766 11.213183 9.952460 44 H 6.706989 7.877402 8.207875 7.448045 6.200051 45 H 5.309559 6.355845 6.569864 5.800161 4.634418 46 H 6.361912 7.337222 7.210507 6.058916 4.839342 47 H 6.749807 7.894742 8.043524 7.082883 5.782425 48 H 7.780252 8.867490 8.851101 7.734521 6.465191 26 27 28 29 30 26 C 0.000000 27 C 1.391083 0.000000 28 C 2.398456 1.382416 0.000000 29 C 2.817454 2.425217 1.382148 0.000000 30 C 2.437831 2.783535 2.376687 1.387979 0.000000 31 C 1.389995 2.373261 2.711008 2.385963 1.380423 32 H 5.138207 5.137323 5.712146 6.258538 6.254035 33 H 3.393625 4.307563 4.737178 4.448301 3.557422 34 H 3.181729 3.591542 4.973170 5.854956 5.614891 35 H 2.709689 3.938216 4.876649 4.949766 4.038850 36 H 7.234225 8.255995 9.528348 9.938003 9.112916 37 H 8.324631 9.152561 10.511977 11.134273 10.471416 38 H 10.033337 10.644985 12.027362 12.829066 12.334292 39 H 8.102350 8.173559 9.470228 10.585487 10.537361 40 H 5.847198 6.098809 7.446748 8.445714 8.271485 41 H 2.141730 1.078137 2.141703 3.396433 3.861576 42 H 3.896846 3.396535 2.140685 1.079628 2.158253 43 H 3.400994 3.862794 3.370974 2.159081 1.079824 44 H 2.899130 4.197940 5.176538 5.237345 4.263768 45 H 3.443740 4.433308 5.668789 6.124718 5.451753 46 H 3.360538 3.612324 4.717209 5.485788 5.324801 47 H 3.995829 4.610984 5.522448 5.912708 5.447801 48 H 2.663928 3.038534 3.795031 4.214772 3.949837 31 32 33 34 35 31 C 0.000000 32 H 5.716710 0.000000 33 H 2.931316 4.152844 0.000000 34 H 4.416186 5.390071 5.246887 0.000000 35 H 2.804231 7.004506 4.398417 3.488482 0.000000 36 H 7.762918 9.346771 8.013975 5.249373 5.199859 37 H 9.097288 9.411630 9.047723 5.694841 6.828711 38 H 10.983196 10.350001 10.831751 7.056243 8.936633 39 H 9.378815 8.359538 9.758205 4.965363 8.038276 40 H 7.068813 7.178084 7.729519 2.693296 5.585156 41 H 3.358324 5.064871 5.007120 3.154345 4.414030 42 H 3.376737 6.942008 5.222113 6.904302 5.947079 43 H 2.129399 6.932602 3.784331 6.532430 4.530384 44 H 2.972231 5.153405 2.541091 3.534041 2.451158 45 H 4.130987 4.682417 3.705054 2.396187 3.255934 46 H 4.353697 7.439360 6.391973 2.552093 3.054079 47 H 4.500681 8.579929 6.690753 3.836652 2.508306 48 H 3.199525 7.594881 5.774227 3.651534 2.478239 36 37 38 39 40 36 H 0.000000 37 H 2.264303 0.000000 38 H 4.686523 2.449407 0.000000 39 H 6.303730 4.943537 4.291516 0.000000 40 H 4.768274 4.285736 4.942331 2.466112 0.000000 41 H 8.175325 8.843018 10.136595 7.348885 5.423668 42 H 10.993263 12.212306 13.899717 11.567370 9.467097 43 H 9.609727 11.097852 13.061884 11.487074 9.183752 44 H 5.520214 6.716925 8.684084 7.986716 5.780791 45 H 4.824334 5.500356 7.205501 6.323225 4.277542 46 H 5.800529 6.801993 8.357591 6.283892 3.967158 47 H 5.431644 6.938268 8.818950 7.496603 5.129655 48 H 6.719117 8.072558 9.856458 7.987723 5.622401 41 42 43 44 45 41 H 0.000000 42 H 4.276781 0.000000 43 H 4.940917 2.517357 0.000000 44 H 4.657935 6.246820 4.715887 0.000000 45 H 4.478361 7.181601 6.118516 1.767022 0.000000 46 H 3.372025 6.437445 6.188312 4.651751 4.332240 47 H 4.720165 6.816105 6.074315 4.766481 4.906772 48 H 3.315285 5.103875 4.705295 4.427607 4.776966 46 47 48 46 H 0.000000 47 H 1.769663 0.000000 48 H 1.768934 1.766948 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389349 0.0704000 0.0657521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6849544130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6451008714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000140 -0.000475 0.000620 Rot= 1.000000 0.000019 -0.000005 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= 39400128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3559 3310. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990346 A.U. after 7 cycles NFock= 7 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 -0.000005986 -0.000009879 -0.000000112 2 9 0.000002396 0.000010802 0.000008095 3 9 0.000000432 -0.000003816 -0.000006817 4 8 0.000027545 -0.000010616 -0.000003822 5 7 -0.000005853 -0.000007941 0.000000256 6 7 0.000011483 -0.000010533 0.000007736 7 7 0.000011176 -0.000015996 0.000003746 8 7 -0.000016140 0.000010670 -0.000001925 9 7 -0.000022191 -0.000008233 -0.000011910 10 6 -0.000002568 0.000012979 -0.000010072 11 6 0.000002391 -0.000014188 -0.000009721 12 6 0.000002174 -0.000001824 -0.000003003 13 6 -0.000031999 -0.000001358 -0.000004332 14 6 0.000031708 0.000032290 0.000006269 15 6 -0.000020731 0.000001775 0.000004283 16 6 0.000009387 -0.000012390 0.000018088 17 6 -0.000001716 0.000009843 0.000005450 18 6 -0.000002767 -0.000003385 0.000001438 19 6 0.000025167 0.000000764 0.000003771 20 6 -0.000004181 0.000002479 -0.000006300 21 6 0.000002207 -0.000005663 0.000012156 22 6 -0.000018308 0.000007361 -0.000013032 23 6 -0.000006544 -0.000010892 0.000000491 24 6 -0.000011803 0.000000793 -0.000010495 25 6 0.000007580 -0.000007200 -0.000000482 26 6 0.000011596 0.000000888 -0.000003355 27 6 0.000006380 -0.000010506 0.000011819 28 6 -0.000017886 0.000009233 -0.000005345 29 6 0.000017356 -0.000003610 -0.000006371 30 6 -0.000001841 0.000001524 0.000012894 31 6 -0.000008991 0.000002199 -0.000016245 32 1 0.000006780 -0.000006164 -0.000000932 33 1 0.000017111 0.000016918 0.000012344 34 1 -0.000009049 0.000000390 0.000000476 35 1 -0.000001296 0.000005808 0.000003715 36 1 0.000000424 0.000010801 0.000006698 37 1 0.000000398 -0.000001265 0.000003523 38 1 -0.000003599 -0.000001231 0.000003291 39 1 0.000000167 -0.000007032 -0.000006656 40 1 0.000002952 -0.000004831 -0.000001500 41 1 -0.000006104 0.000003714 -0.000000525 42 1 -0.000000310 0.000000831 0.000001699 43 1 0.000000833 0.000004852 0.000001733 44 1 0.000000385 0.000008386 -0.000004294 45 1 0.000004883 -0.000006573 -0.000002263 46 1 0.000000707 0.000004396 0.000002617 47 1 -0.000000289 0.000006302 0.000002318 48 1 -0.000003464 -0.000000871 -0.000005396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032290 RMS 0.000009646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020693 RMS 0.000005637 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.20D-07 DEPred=-1.24D-07 R= 9.73D-01 Trust test= 9.73D-01 RLast= 4.05D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00321 0.00424 0.00467 0.00788 Eigenvalues --- 0.01095 0.01231 0.01363 0.01673 0.01743 Eigenvalues --- 0.01845 0.01882 0.01928 0.02120 0.02122 Eigenvalues --- 0.02183 0.02192 0.02224 0.02227 0.02234 Eigenvalues --- 0.02247 0.02256 0.02261 0.02267 0.02281 Eigenvalues --- 0.02297 0.02301 0.02314 0.02317 0.02333 Eigenvalues --- 0.02394 0.02504 0.02559 0.02740 0.03717 Eigenvalues --- 0.03759 0.04551 0.04970 0.05123 0.05395 Eigenvalues --- 0.05529 0.05667 0.05697 0.06033 0.06964 Eigenvalues --- 0.07209 0.07791 0.08098 0.09676 0.12721 Eigenvalues --- 0.15642 0.15854 0.15947 0.15972 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16011 0.16099 0.16165 0.16452 0.16894 Eigenvalues --- 0.18957 0.19928 0.21065 0.22015 0.22341 Eigenvalues --- 0.22551 0.22957 0.23227 0.23559 0.23842 Eigenvalues --- 0.23948 0.24351 0.24600 0.24990 0.25014 Eigenvalues --- 0.25121 0.25232 0.25597 0.25817 0.26231 Eigenvalues --- 0.29376 0.29589 0.30048 0.30929 0.31140 Eigenvalues --- 0.31632 0.33522 0.34553 0.34886 0.34983 Eigenvalues --- 0.35052 0.35105 0.35189 0.35465 0.35833 Eigenvalues --- 0.35950 0.35990 0.36001 0.36016 0.36037 Eigenvalues --- 0.36262 0.36343 0.36451 0.36490 0.37300 Eigenvalues --- 0.38974 0.40550 0.41205 0.42159 0.42924 Eigenvalues --- 0.43307 0.43979 0.45094 0.46102 0.46712 Eigenvalues --- 0.47287 0.47484 0.47691 0.47869 0.48388 Eigenvalues --- 0.48443 0.48955 0.50036 0.50713 0.53102 Eigenvalues --- 0.53537 0.53928 0.54502 0.56430 0.60236 Eigenvalues --- 0.64255 0.66764 1.28672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.37544583D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.66435 -0.26601 -0.49116 -0.01484 0.14500 RFO-DIIS coefs: -0.00676 -0.07848 0.03988 0.00801 0.00000 Iteration 1 RMS(Cart)= 0.00172316 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27132 0.00001 0.00001 0.00002 0.00003 3.27135 R2 3.23494 0.00000 -0.00002 -0.00000 -0.00003 3.23491 R3 2.56198 0.00001 -0.00002 0.00000 -0.00001 2.56197 R4 2.53998 0.00001 0.00006 -0.00001 0.00005 2.54003 R5 2.65514 0.00002 0.00004 0.00005 0.00009 2.65523 R6 1.83801 0.00000 -0.00001 0.00000 -0.00001 1.83801 R7 2.54862 0.00001 -0.00001 0.00003 0.00002 2.54864 R8 2.53704 0.00000 -0.00004 0.00002 -0.00003 2.53701 R9 2.72591 -0.00001 0.00006 -0.00003 0.00002 2.72594 R10 2.49241 0.00001 -0.00001 0.00001 0.00000 2.49242 R11 2.56237 -0.00002 0.00000 -0.00002 -0.00002 2.56236 R12 2.49198 -0.00000 0.00003 -0.00001 0.00002 2.49199 R13 2.45963 -0.00002 -0.00003 -0.00002 -0.00005 2.45958 R14 2.60091 -0.00000 0.00003 -0.00001 0.00002 2.60093 R15 2.19100 -0.00002 -0.00001 -0.00000 -0.00001 2.19099 R16 2.03607 0.00000 -0.00001 0.00001 -0.00000 2.03607 R17 2.03571 -0.00001 -0.00000 -0.00001 -0.00001 2.03570 R18 2.92504 -0.00001 -0.00002 -0.00004 -0.00005 2.92499 R19 2.05276 0.00001 0.00002 0.00001 0.00002 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94854 -0.00002 -0.00003 -0.00006 -0.00009 2.94844 R22 2.86640 0.00001 -0.00010 0.00007 -0.00003 2.86637 R23 2.88944 0.00000 -0.00005 0.00003 -0.00001 2.88942 R24 2.83385 0.00002 -0.00002 0.00006 0.00004 2.83389 R25 2.05903 0.00000 0.00001 0.00001 0.00002 2.05905 R26 2.05670 0.00000 -0.00001 0.00001 -0.00000 2.05670 R27 2.05669 -0.00000 0.00004 -0.00003 0.00001 2.05670 R28 2.05699 0.00000 -0.00001 0.00002 0.00001 2.05700 R29 2.58398 0.00000 0.00001 0.00000 0.00001 2.58399 R30 2.03355 0.00000 -0.00002 0.00001 -0.00000 2.03355 R31 2.77039 -0.00001 0.00000 -0.00001 -0.00001 2.77038 R32 2.69663 0.00000 0.00004 -0.00002 0.00002 2.69665 R33 2.64352 0.00001 -0.00002 0.00003 0.00001 2.64353 R34 2.64237 0.00001 -0.00006 0.00006 -0.00000 2.64237 R35 2.60991 -0.00002 0.00002 -0.00005 -0.00002 2.60989 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00001 -0.00006 0.00005 -0.00001 2.64321 R38 2.04117 0.00000 -0.00001 0.00001 0.00001 2.04118 R39 2.64090 0.00000 -0.00004 0.00003 -0.00001 2.64089 R40 2.61221 -0.00001 0.00004 -0.00004 -0.00000 2.61221 R41 2.04141 0.00001 -0.00002 0.00002 0.00000 2.04142 R42 2.04025 0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62877 -0.00000 -0.00002 0.00002 -0.00000 2.62876 R44 2.62671 0.00001 0.00003 -0.00003 0.00000 2.62671 R45 2.61239 0.00001 -0.00006 0.00005 -0.00001 2.61238 R46 2.03738 -0.00001 0.00001 -0.00003 -0.00001 2.03737 R47 2.61188 -0.00001 -0.00002 0.00000 -0.00002 2.61186 R48 2.62290 0.00001 0.00000 0.00001 0.00001 2.62291 R49 2.04020 -0.00000 -0.00001 0.00000 -0.00001 2.04019 R50 2.60862 -0.00001 0.00002 -0.00002 0.00000 2.60862 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 -0.00001 0.00001 -0.00000 1.56209 A2 1.85436 -0.00001 -0.00003 -0.00005 -0.00009 1.85428 A3 1.91576 -0.00000 0.00005 -0.00004 0.00002 1.91578 A4 2.12745 -0.00001 -0.00012 0.00006 -0.00006 2.12739 A5 2.23734 0.00001 0.00005 -0.00002 0.00004 2.23737 A6 1.78483 -0.00000 -0.00009 0.00005 -0.00004 1.78479 A7 1.78531 0.00001 -0.00009 0.00006 -0.00002 1.78529 A8 1.95798 0.00001 0.00006 -0.00002 0.00003 1.95802 A9 2.01148 0.00000 0.00010 -0.00006 0.00004 2.01152 A10 2.12125 -0.00000 -0.00002 0.00002 -0.00000 2.12125 A11 2.15042 -0.00000 -0.00008 0.00005 -0.00004 2.15038 A12 1.92735 -0.00000 0.00002 -0.00002 0.00001 1.92736 A13 2.13884 0.00001 -0.00001 0.00006 0.00006 2.13889 A14 2.21692 -0.00001 -0.00001 -0.00005 -0.00006 2.21686 A15 1.97135 0.00000 0.00003 -0.00005 -0.00002 1.97134 A16 1.87800 0.00000 -0.00002 -0.00001 -0.00003 1.87796 A17 1.88561 -0.00000 -0.00011 0.00009 -0.00002 1.88559 A18 1.93279 0.00000 0.00010 -0.00006 0.00004 1.93283 A19 1.89605 -0.00001 -0.00003 0.00001 -0.00002 1.89603 A20 1.89836 0.00000 0.00003 0.00002 0.00006 1.89841 A21 1.91356 -0.00000 -0.00006 0.00006 -0.00000 1.91356 A22 1.92781 -0.00000 -0.00013 0.00009 -0.00004 1.92777 A23 1.86747 -0.00000 -0.00018 0.00022 0.00004 1.86750 A24 1.90081 -0.00001 0.00010 -0.00013 -0.00003 1.90078 A25 1.93953 0.00000 0.00013 -0.00013 -0.00000 1.93953 A26 1.91472 0.00001 0.00014 -0.00010 0.00004 1.91476 A27 1.94187 -0.00001 0.00006 -0.00005 0.00001 1.94188 A28 1.91623 0.00002 0.00001 0.00011 0.00012 1.91635 A29 1.87956 0.00000 0.00001 -0.00001 -0.00000 1.87955 A30 1.91629 -0.00001 -0.00005 -0.00003 -0.00008 1.91622 A31 1.91165 0.00000 0.00002 -0.00002 -0.00000 1.91165 A32 1.89739 -0.00000 -0.00005 0.00001 -0.00005 1.89735 A33 1.91856 -0.00001 0.00006 -0.00008 -0.00002 1.91855 A34 1.92609 0.00000 0.00000 -0.00001 -0.00000 1.92609 A35 1.92868 0.00001 -0.00006 0.00009 0.00003 1.92872 A36 1.89856 0.00000 -0.00000 0.00000 -0.00000 1.89856 A37 1.89721 -0.00000 0.00002 -0.00002 -0.00001 1.89721 A38 1.89409 -0.00000 -0.00002 0.00001 -0.00001 1.89408 A39 1.98590 -0.00000 -0.00002 0.00000 -0.00001 1.98589 A40 2.15117 0.00000 -0.00017 0.00005 -0.00013 2.15104 A41 2.14608 0.00000 0.00019 -0.00005 0.00014 2.14622 A42 1.92941 -0.00001 0.00005 -0.00003 0.00002 1.92943 A43 2.10526 0.00000 -0.00007 0.00002 -0.00005 2.10520 A44 2.24839 0.00000 0.00002 0.00002 0.00003 2.24843 A45 1.98933 0.00000 -0.00008 0.00004 -0.00004 1.98929 A46 2.08564 -0.00001 0.00005 -0.00004 0.00000 2.08564 A47 2.20819 0.00001 0.00003 0.00000 0.00003 2.20822 A48 2.11562 -0.00000 0.00005 -0.00004 0.00001 2.11563 A49 2.09194 0.00000 0.00004 0.00000 0.00004 2.09198 A50 2.07563 0.00000 -0.00009 0.00004 -0.00005 2.07558 A51 2.10831 -0.00000 0.00004 -0.00002 0.00002 2.10834 A52 2.09867 0.00000 0.00002 0.00003 0.00006 2.09873 A53 2.07612 -0.00000 -0.00006 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-0.00000 0.00000 0.00001 0.00002 -0.00092 D115 0.00439 -0.00000 0.00010 -0.00011 -0.00002 0.00437 D116 -3.14149 -0.00000 0.00004 -0.00005 -0.00000 -3.14149 D117 -0.00452 0.00000 -0.00003 0.00004 0.00001 -0.00451 D118 3.13429 -0.00000 -0.00006 0.00005 -0.00001 3.13428 D119 3.14142 -0.00000 0.00003 -0.00003 -0.00000 3.14141 D120 -0.00296 -0.00000 -0.00001 -0.00002 -0.00002 -0.00298 D121 3.12279 -0.00000 -0.00002 -0.00008 -0.00010 3.12270 D122 0.00183 0.00000 -0.00009 0.00009 -0.00001 0.00183 D123 -0.01608 -0.00000 0.00001 -0.00009 -0.00008 -0.01615 D124 -3.13704 0.00000 -0.00006 0.00008 0.00001 -3.13702 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.010687 0.000006 NO RMS Displacement 0.001723 0.000004 NO Predicted change in Energy=-6.659481D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901903 8.104903 6.707548 2 9 0 -1.697968 11.030348 3.033086 3 9 0 2.321916 9.169707 -0.073778 4 8 0 1.177436 8.315597 4.493002 5 7 0 1.079024 11.287161 4.980671 6 7 0 2.364913 11.071055 5.325252 7 7 0 2.157541 13.025741 4.211611 8 7 0 -0.480546 7.325953 6.511651 9 7 0 3.576828 4.013682 12.027929 10 6 0 2.967511 12.140932 4.843778 11 6 0 0.976310 12.448773 4.315469 12 6 0 0.046482 10.314021 5.240809 13 6 0 0.063524 9.133693 4.239643 14 6 0 -1.257999 8.319107 4.395877 15 6 0 -1.261978 7.089299 3.487336 16 6 0 -1.427775 7.895602 5.824409 17 6 0 -2.169902 7.376488 8.072828 18 6 0 -0.876982 7.028259 7.795614 19 6 0 2.820471 4.524004 11.312558 20 6 0 0.069152 6.385289 8.712479 21 6 0 -0.208996 6.271096 10.078681 22 6 0 0.686640 5.659811 10.934008 23 6 0 1.889636 5.152412 10.432223 24 6 0 2.180877 5.263630 9.069942 25 6 0 1.275310 5.874667 8.222949 26 6 0 0.193006 9.629547 2.812020 27 6 0 1.221768 9.171600 1.995293 28 6 0 1.318215 9.627863 0.693915 29 6 0 0.424490 10.533093 0.153433 30 6 0 -0.604061 10.999930 0.960065 31 6 0 -0.697774 10.542097 2.258979 32 1 0 4.028187 12.290526 4.959839 33 1 0 0.036407 12.824349 3.946710 34 1 0 0.991373 7.853772 5.328531 35 1 0 -2.085063 8.974735 4.125037 36 1 0 -2.726528 7.234623 8.982800 37 1 0 -1.126854 6.673449 10.482814 38 1 0 0.464987 5.578224 11.988013 39 1 0 3.109824 4.870481 8.683316 40 1 0 1.494227 5.955569 7.168824 41 1 0 1.938139 8.464771 2.382034 42 1 0 0.534996 10.864454 -0.868123 43 1 0 -1.328710 11.712949 0.596043 44 1 0 -0.908082 10.831548 5.209243 45 1 0 0.198686 9.921477 6.243341 46 1 0 -0.411914 6.451654 3.722542 47 1 0 -2.177765 6.518110 3.627348 48 1 0 -1.196431 7.386961 2.442364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848645 0.000000 3 F 8.626034 5.410550 0.000000 4 O 4.646462 4.215349 4.784853 0.000000 5 N 5.381139 3.401577 5.619239 3.012922 0.000000 6 N 6.200658 4.665049 5.724203 3.113727 1.348684 7 N 7.486142 4.498385 5.767198 4.819257 2.185706 8 N 2.551099 5.225425 7.390608 2.793428 4.524083 9 N 9.328371 12.568384 13.214034 9.002149 10.431029 10 C 7.362961 5.126275 5.781637 4.237995 2.077028 11 C 6.295379 3.287583 5.641668 4.141873 1.342530 12 C 3.965413 2.903493 5.893377 2.414947 1.442503 13 C 3.992834 2.855859 4.869007 1.405087 2.493550 14 C 2.844667 3.066202 5.789397 2.437373 3.822696 15 C 3.753741 3.991027 5.463874 2.909624 5.033129 16 C 1.731125 4.206082 7.104375 2.955701 4.301001 17 C 1.711842 6.242788 9.474135 4.990165 5.950657 18 C 2.538376 6.274743 8.760484 4.096964 5.467002 19 C 8.171568 11.458554 12.307711 7.973837 9.426861 20 C 3.975423 7.546840 9.488216 4.770573 6.242962 21 C 4.688190 8.631797 10.857250 6.107535 7.267022 22 C 6.059627 9.846502 11.668969 6.984314 8.201418 23 C 6.749018 10.107832 11.256179 6.766632 8.246918 24 C 6.283979 9.205656 9.944090 5.591938 7.363365 25 C 4.971871 7.896588 8.988234 4.458725 6.312368 26 C 5.203666 2.363661 3.615459 2.349737 2.869801 27 C 6.351995 3.613421 2.343370 2.640692 3.661756 28 C 7.502838 4.066453 1.344126 4.021806 4.602908 29 C 7.740634 3.611716 2.347482 4.931133 4.929428 30 C 6.833361 2.344137 3.602761 4.781320 4.368129 31 C 5.530630 1.355736 4.055088 3.669410 3.334627 32 H 8.282517 6.171652 6.163455 4.913734 3.115243 33 H 6.207179 2.657293 5.894427 4.682864 2.125811 34 H 4.137916 4.753131 5.717252 0.972631 3.452079 35 H 2.844855 2.359606 6.090117 3.348695 4.011343 36 H 2.442317 7.131939 10.547650 6.047124 6.849987 37 H 4.410498 8.649114 11.382747 6.624518 7.511711 38 H 6.753026 10.704893 12.721388 8.010991 9.059351 39 H 7.106757 9.642817 9.787279 5.758618 7.681634 40 H 4.915116 7.283393 7.966870 3.581914 5.778086 41 H 6.501199 4.497480 2.583646 2.248802 3.931524 42 H 8.764599 4.498120 2.587709 5.970851 5.889231 43 H 7.269348 2.557630 4.499313 5.745351 5.020303 44 H 3.695245 2.323596 6.411311 3.345504 2.051443 45 H 3.623408 3.890068 6.706657 2.569141 2.057771 46 H 4.224162 4.805593 5.410515 2.567864 5.214203 47 H 3.539762 4.576422 6.401283 3.903548 5.931442 48 H 4.649287 3.724883 4.678452 3.271501 5.179986 6 7 8 9 10 6 N 0.000000 7 N 2.259202 0.000000 8 N 4.850770 6.688592 0.000000 9 N 9.808218 12.013593 7.606758 0.000000 10 C 1.318930 1.355940 6.152635 10.864414 0.000000 11 C 2.201360 1.318706 5.760983 11.721583 2.082969 12 C 2.440359 3.587372 3.289582 9.910733 3.468089 13 C 3.198174 4.419698 2.953972 9.960684 4.223933 14 C 4.643538 5.818270 2.463186 10.008020 5.715058 15 C 5.690928 6.889051 3.132591 10.286652 6.726627 16 C 4.971634 6.463276 1.301554 8.865609 6.188942 17 C 6.462472 8.096284 2.300815 7.744430 7.714901 18 C 5.740799 7.617296 1.376352 6.843727 7.045061 19 C 8.883650 11.096957 6.465009 1.159423 9.994214 20 C 6.220951 8.289438 2.455741 5.377781 7.516299 21 C 7.229087 9.254633 3.729634 4.819539 8.482298 22 C 7.972221 10.080233 4.867813 3.501370 9.181405 23 C 7.831819 10.037784 5.070792 2.586427 9.012876 24 C 6.912507 9.157199 4.228618 3.501534 8.110273 25 C 6.048664 8.246637 2.849177 4.820594 7.317678 26 C 3.620975 4.165619 4.409930 11.310224 4.258283 27 C 4.000417 4.543362 5.167375 11.524071 4.469722 28 C 4.962627 4.962280 6.510021 12.848356 5.124164 29 C 5.549987 5.068093 7.178563 13.908401 5.572382 30 C 5.279652 4.722595 6.658338 13.739910 5.398263 31 C 4.365991 4.258412 5.336289 12.502992 4.761488 32 H 2.094545 2.144692 6.883588 10.893474 1.077443 33 H 3.224338 2.147077 6.089213 12.468703 3.140567 34 H 3.498219 5.418185 1.960844 8.143267 4.745508 35 H 5.063335 5.866671 3.314948 10.914430 6.005822 36 H 7.349737 8.952955 3.340561 7.705814 8.580526 37 H 7.624422 9.511406 4.075980 5.620175 8.857534 38 H 8.841566 10.899664 5.825730 3.483237 10.018575 39 H 7.090741 9.349398 4.861711 3.484055 8.223245 40 H 5.506818 7.692361 2.491898 5.631968 6.770163 41 H 3.954414 4.919139 4.919419 10.748990 4.542460 42 H 6.461360 5.753913 8.247022 14.916232 6.338165 43 H 6.034923 5.191309 7.413469 14.629800 6.056726 44 H 3.283796 3.899717 3.764073 10.634482 4.107100 45 H 2.618579 4.195413 2.696310 8.931704 3.814596 46 H 5.623017 7.075302 2.923737 9.530647 6.711599 47 H 6.651926 7.841269 3.442726 10.486052 7.718140 48 H 5.879350 6.795233 4.132228 11.227024 6.760579 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439286 1.547838 0.000000 14 C 4.696035 2.528886 1.560250 0.000000 15 C 5.866831 3.896867 2.549994 1.529017 0.000000 16 C 5.365436 2.891847 2.503663 1.499629 2.477807 17 C 7.052976 4.643467 4.771715 3.903853 4.683326 18 C 6.702841 4.263338 4.238199 3.656457 4.325877 19 C 10.731363 8.836597 8.881223 8.881284 9.191367 20 C 7.544699 5.242894 5.249764 4.912641 5.437800 21 C 8.531310 6.309954 6.508694 6.130989 6.724884 22 C 9.485725 7.381327 7.567738 7.321246 7.829016 23 C 9.564818 7.549186 7.585073 7.508198 7.868651 24 C 8.699556 6.687627 6.541587 6.558102 6.808217 25 C 7.653540 5.487353 5.287382 5.199945 5.508103 26 C 3.289675 2.527645 1.516820 2.516201 3.004312 27 C 4.022851 3.635904 2.525880 3.555107 3.568075 28 C 4.603269 4.770992 3.793500 4.696194 4.572188 29 C 4.614854 5.106102 4.334250 5.072556 5.081220 30 C 3.981891 4.383886 3.831989 4.406728 4.702445 31 C 3.266055 3.081760 2.546803 3.133986 3.707965 32 H 3.123173 4.454155 5.118871 6.635811 7.563523 33 H 1.077245 2.824277 3.702362 4.708974 5.898103 34 H 4.705376 2.636919 1.919578 2.479124 3.008656 35 H 4.634351 2.753565 2.157505 1.089604 2.153834 36 H 7.917218 5.583437 5.821373 4.936856 5.689126 37 H 8.707112 6.489152 6.815202 6.306837 7.009130 38 H 10.311829 8.253949 8.534622 8.253585 8.804957 39 H 9.003359 7.132113 6.870309 7.025171 7.143810 40 H 7.111369 4.980894 4.552744 4.566212 4.736598 41 H 4.531618 3.894957 2.722563 3.780486 3.654363 42 H 5.438240 6.153103 5.413603 6.115825 6.037461 43 H 4.437193 5.042024 4.676184 5.095282 5.453638 44 H 2.639163 1.086289 2.183313 2.663900 4.134566 45 H 3.272402 1.087349 2.157239 2.846514 4.213115 46 H 6.184187 4.175302 2.772502 2.157921 1.088358 47 H 6.752367 4.686094 3.498507 2.163376 1.088359 48 H 5.818184 4.236013 2.805132 2.165386 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.423967 0.000000 18 C 2.222904 1.367388 0.000000 19 C 7.715895 6.598207 5.684307 0.000000 20 C 3.586472 2.530808 1.466022 4.218359 0.000000 21 C 4.714156 3.015043 2.496376 3.708431 1.398897 22 C 5.964689 4.392399 3.763919 2.446751 2.417189 23 C 6.305732 5.195489 4.257310 1.427004 2.791356 24 C 5.521153 4.938388 3.753443 2.446519 2.417702 25 C 4.140512 3.761315 2.479063 3.709110 1.398282 26 C 3.835099 6.191583 5.722568 10.258132 6.734684 27 C 4.828082 7.187647 6.530113 10.534107 7.362923 28 C 6.071504 8.466640 7.874704 11.876941 8.739097 29 C 6.522823 8.911332 8.507680 12.898680 9.517763 30 C 5.828997 8.134654 7.910335 12.682238 9.046992 31 C 4.499904 6.781525 6.559992 11.426407 7.714589 32 H 7.059063 8.500281 7.732643 10.106161 8.039160 33 H 5.473768 7.181353 7.017336 11.441261 8.010937 34 H 2.469802 4.213386 3.202924 7.088126 3.802373 35 H 2.117646 4.259888 4.326820 9.774136 5.691265 36 H 3.478373 1.076107 2.207445 6.598820 2.934325 37 H 4.825447 2.718500 2.722016 4.570555 2.155818 38 H 6.851481 5.050254 4.634619 2.667569 3.396640 39 H 6.157476 5.876075 4.619377 2.667711 3.397231 40 H 3.756231 4.032626 2.676969 4.580266 2.144381 41 H 4.848018 7.102499 6.268598 9.801143 6.920397 42 H 7.580010 9.971107 9.579688 13.920980 10.586211 43 H 6.474393 8.684170 8.601407 13.555085 9.808900 44 H 3.044387 4.661518 4.599488 9.536125 5.744290 45 H 2.631549 3.928638 3.455043 7.855153 4.314863 46 H 2.744961 4.782345 4.139889 8.471864 5.013512 47 H 2.699453 4.527600 4.396218 9.381966 5.561011 48 H 3.427895 5.714007 5.374756 10.149500 6.474519 21 22 23 24 25 21 C 0.000000 22 C 1.381094 0.000000 23 C 2.404309 1.398728 0.000000 24 C 2.782811 2.421662 1.397498 0.000000 25 C 2.409163 2.782542 2.404151 1.382322 0.000000 26 C 8.015308 9.053683 8.999488 7.885077 6.674478 27 C 8.706386 9.618713 9.369189 8.138966 7.046725 28 C 10.083357 11.000174 10.732699 9.484121 8.412769 29 C 10.820188 11.833782 11.694097 10.505059 9.356384 30 C 10.279451 11.386937 11.407619 10.316546 9.085695 31 C 8.923457 10.050346 10.126466 9.085046 7.826040 32 H 8.966036 9.530111 9.245165 8.347621 7.706457 33 H 8.978107 10.028746 10.215427 9.381403 8.253435 34 H 5.148754 6.027246 5.843962 4.703393 3.517830 35 H 6.802586 8.064314 8.377887 7.511500 6.139659 36 H 2.909863 4.235205 5.267390 5.289143 4.294364 37 H 1.080590 2.125982 3.378657 3.863274 3.393440 38 H 2.140064 1.080145 2.152074 3.399763 3.862669 39 H 3.863073 3.400070 2.151051 1.080272 2.141440 40 H 3.386414 3.862161 3.383960 2.136473 1.079653 41 H 8.286180 9.086821 8.705149 7.418513 6.423727 42 H 11.894746 12.899675 12.734218 11.525766 10.396809 43 H 10.990357 12.148071 12.253523 11.212398 9.951691 44 H 6.708045 7.878004 8.207273 7.446367 6.198411 45 H 5.310491 6.356277 6.568868 5.797783 4.631915 46 H 6.361940 7.337512 7.211448 6.060417 4.840796 47 H 6.749575 7.894858 8.044577 7.084724 5.784229 48 H 7.780329 8.867752 8.851828 7.735602 6.466197 26 27 28 29 30 26 C 0.000000 27 C 1.391082 0.000000 28 C 2.398430 1.382412 0.000000 29 C 2.817457 2.425235 1.382138 0.000000 30 C 2.437828 2.783548 2.376667 1.387987 0.000000 31 C 1.389996 2.373275 2.710989 2.385976 1.380425 32 H 5.138341 5.137336 5.712428 6.259133 6.254723 33 H 3.393936 4.307630 4.737217 4.448529 3.557914 34 H 3.181760 3.591689 4.973318 5.855063 5.614911 35 H 2.709684 3.938235 4.876625 4.949744 4.038791 36 H 7.234491 8.256280 9.528544 9.938135 9.112995 37 H 8.325960 9.153949 10.513299 11.135512 10.472559 38 H 10.034243 10.646103 12.028475 12.830029 12.335048 39 H 8.101151 8.172761 9.469587 10.584663 10.536208 40 H 5.845770 6.097746 7.445882 8.444748 8.270252 41 H 2.141747 1.078129 2.141690 3.396432 3.861581 42 H 3.896846 3.396552 2.140690 1.079624 2.158257 43 H 3.400991 3.862809 3.370960 2.159091 1.079826 44 H 2.898944 4.197757 5.176238 5.236987 4.263367 45 H 3.443721 4.433387 5.668834 6.124707 5.451649 46 H 3.360652 3.612535 4.717439 5.486005 5.324943 47 H 3.995792 4.611012 5.522451 5.912690 5.447720 48 H 2.663901 3.038501 3.795017 4.214823 3.949893 31 32 33 34 35 31 C 0.000000 32 H 5.717198 0.000000 33 H 2.931915 4.152795 0.000000 34 H 4.416159 5.389153 5.246716 0.000000 35 H 2.804170 7.004513 4.399087 3.488469 0.000000 36 H 7.763053 9.347328 8.015051 5.249743 5.199743 37 H 9.098461 9.414311 9.050270 5.696198 6.829012 38 H 10.983904 10.351165 10.832939 7.057188 8.936747 39 H 9.377480 8.352529 9.754247 4.964115 8.038013 40 H 7.067367 7.171628 7.725761 2.691228 5.584919 41 H 3.358342 5.064561 5.007066 3.154605 4.414100 42 H 3.376744 6.942709 5.222297 6.904420 5.947049 43 H 2.129397 6.933445 3.784933 6.532417 4.530307 44 H 2.971879 5.153404 2.541122 3.534022 2.451233 45 H 4.130853 4.682398 3.705066 2.395962 3.255618 46 H 4.353787 7.438940 6.392377 2.552322 3.054074 47 H 4.500586 8.579637 6.691277 3.836854 2.508245 48 H 3.199558 7.594686 5.774783 3.651624 2.478322 36 37 38 39 40 36 H 0.000000 37 H 2.263606 0.000000 38 H 4.686228 2.449306 0.000000 39 H 6.304114 4.943513 4.291513 0.000000 40 H 4.768779 4.285784 4.942298 2.466020 0.000000 41 H 8.175725 8.844527 10.137907 7.348328 5.422777 42 H 10.993356 12.213518 13.900696 11.566652 9.466244 43 H 9.609733 11.098898 13.062510 11.485814 9.182474 44 H 5.521263 6.719241 8.685301 7.984176 5.778081 45 H 4.825007 5.502715 7.206664 6.319870 4.273566 46 H 5.800068 6.801589 8.357622 6.285859 3.969424 47 H 5.430966 6.937288 8.818631 7.499073 5.132449 48 H 6.718757 8.072346 9.856533 7.989116 5.623872 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940923 2.517365 0.000000 44 H 4.657866 6.246434 4.715443 0.000000 45 H 4.478546 7.181590 6.118356 1.767067 0.000000 46 H 3.372291 6.437674 6.188436 4.651875 4.332082 47 H 4.720271 6.816086 6.074212 4.766575 4.906510 48 H 3.315244 5.103932 4.705377 4.427634 4.776771 46 47 48 46 H 0.000000 47 H 1.769664 0.000000 48 H 1.768933 1.766948 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704099 0.0657481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6891592008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6493060020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000312 -0.000579 0.000696 Rot= 1.000000 0.000022 -0.000010 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3447 3299. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2748 2632. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990352 A.U. after 7 cycles NFock= 7 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 0.000000553 0.000006104 0.000002890 2 9 -0.000003706 0.000014644 -0.000003663 3 9 -0.000011856 0.000001139 0.000003915 4 8 0.000007426 0.000004579 -0.000015659 5 7 -0.000007433 -0.000032189 0.000004974 6 7 0.000004432 0.000006183 -0.000003089 7 7 0.000001324 -0.000022794 0.000007066 8 7 -0.000000044 0.000003496 0.000002101 9 7 -0.000007080 -0.000011123 -0.000004676 10 6 0.000018862 0.000014699 -0.000004998 11 6 0.000004477 0.000001649 -0.000009054 12 6 0.000008185 0.000019714 0.000006807 13 6 -0.000011445 -0.000018019 0.000012925 14 6 0.000016967 0.000027484 0.000006914 15 6 -0.000022078 -0.000006352 -0.000003951 16 6 -0.000014390 -0.000007776 0.000006573 17 6 -0.000001646 -0.000005358 0.000003530 18 6 -0.000004494 0.000010276 -0.000000484 19 6 -0.000000786 0.000003796 -0.000004440 20 6 -0.000004289 0.000001268 -0.000002243 21 6 0.000000060 -0.000001821 0.000012670 22 6 -0.000015884 0.000005514 -0.000002200 23 6 0.000003444 -0.000011826 -0.000000043 24 6 -0.000008502 -0.000000807 -0.000011114 25 6 0.000010252 -0.000007875 -0.000005864 26 6 0.000011444 -0.000001488 -0.000002683 27 6 -0.000002987 -0.000005920 0.000011937 28 6 0.000007902 -0.000000477 -0.000022762 29 6 0.000003837 -0.000001669 0.000004077 30 6 -0.000004607 0.000004580 0.000011948 31 6 0.000001980 0.000004346 -0.000018024 32 1 0.000008480 -0.000008786 -0.000001118 33 1 0.000010642 0.000009459 0.000005809 34 1 -0.000006668 0.000002314 -0.000000765 35 1 0.000002858 0.000000169 0.000004227 36 1 0.000000053 0.000006144 0.000004146 37 1 0.000000562 0.000000244 0.000001053 38 1 -0.000002460 -0.000001590 0.000001695 39 1 -0.000001223 -0.000006934 -0.000005479 40 1 -0.000000615 -0.000005060 0.000000815 41 1 -0.000003713 -0.000000824 0.000003837 42 1 0.000001122 0.000000709 -0.000000006 43 1 0.000002235 0.000004346 0.000001493 44 1 0.000007845 -0.000003564 0.000001822 45 1 0.000002769 -0.000001157 -0.000000969 46 1 0.000001052 0.000003816 0.000001807 47 1 0.000001393 0.000006432 0.000001491 48 1 -0.000004251 0.000000301 -0.000003235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032189 RMS 0.000008369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035958 RMS 0.000005675 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= -6.60D-08 DEPred=-6.66D-08 R= 9.91D-01 Trust test= 9.91D-01 RLast= 4.67D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00316 0.00389 0.00498 0.00789 Eigenvalues --- 0.01079 0.01224 0.01362 0.01678 0.01756 Eigenvalues --- 0.01843 0.01884 0.01934 0.02119 0.02122 Eigenvalues --- 0.02183 0.02192 0.02224 0.02227 0.02235 Eigenvalues --- 0.02246 0.02256 0.02261 0.02269 0.02281 Eigenvalues --- 0.02298 0.02303 0.02316 0.02318 0.02330 Eigenvalues --- 0.02393 0.02506 0.02564 0.02695 0.03647 Eigenvalues --- 0.03950 0.04554 0.04961 0.05252 0.05466 Eigenvalues --- 0.05640 0.05696 0.05838 0.05964 0.06931 Eigenvalues --- 0.07311 0.07924 0.08179 0.09650 0.12726 Eigenvalues --- 0.15624 0.15841 0.15936 0.15965 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16022 0.16096 0.16167 0.16257 0.16849 Eigenvalues --- 0.18982 0.19624 0.21137 0.22016 0.22364 Eigenvalues --- 0.22523 0.22957 0.23439 0.23572 0.23853 Eigenvalues --- 0.24039 0.24336 0.24605 0.24990 0.25017 Eigenvalues --- 0.25069 0.25255 0.25687 0.25867 0.26455 Eigenvalues --- 0.29660 0.29697 0.30235 0.30955 0.31260 Eigenvalues --- 0.33367 0.33793 0.34683 0.34979 0.35031 Eigenvalues --- 0.35103 0.35169 0.35301 0.35827 0.35897 Eigenvalues --- 0.35950 0.35994 0.36009 0.36031 0.36069 Eigenvalues --- 0.36281 0.36401 0.36488 0.36522 0.37210 Eigenvalues --- 0.39059 0.40625 0.41317 0.42161 0.42921 Eigenvalues --- 0.43491 0.43985 0.45645 0.46100 0.46721 Eigenvalues --- 0.47282 0.47519 0.47718 0.47875 0.48405 Eigenvalues --- 0.48810 0.49475 0.50093 0.50719 0.53138 Eigenvalues --- 0.53394 0.53794 0.54567 0.56753 0.60297 Eigenvalues --- 0.64334 0.66879 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.50893953D-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: 1.23695 -0.01941 -0.32696 0.17780 -0.06838 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065434 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27135 0.00000 0.00002 0.00001 0.00002 3.27137 R2 3.23491 0.00000 -0.00001 0.00001 -0.00000 3.23491 R3 2.56197 0.00001 -0.00001 0.00001 0.00000 2.56197 R4 2.54003 -0.00001 0.00002 -0.00002 0.00000 2.54003 R5 2.65523 -0.00001 0.00004 -0.00002 0.00002 2.65525 R6 1.83801 -0.00000 -0.00000 -0.00001 -0.00001 1.83800 R7 2.54864 0.00001 0.00001 0.00001 0.00002 2.54866 R8 2.53701 0.00001 -0.00002 0.00002 0.00000 2.53702 R9 2.72594 -0.00001 0.00002 -0.00002 -0.00000 2.72593 R10 2.49242 0.00001 -0.00000 0.00001 0.00001 2.49242 R11 2.56236 -0.00001 -0.00000 -0.00002 -0.00002 2.56234 R12 2.49199 -0.00000 0.00001 -0.00001 -0.00000 2.49199 R13 2.45958 -0.00000 -0.00002 0.00000 -0.00002 2.45956 R14 2.60093 -0.00000 0.00001 -0.00001 0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 0.00000 -0.00000 2.19099 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 -0.00002 0.00004 0.00001 2.92500 R19 2.05279 -0.00001 0.00001 -0.00002 -0.00001 2.05278 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94844 -0.00000 -0.00004 -0.00001 -0.00005 2.94840 R22 2.86637 0.00002 -0.00002 0.00005 0.00003 2.86640 R23 2.88942 0.00001 -0.00001 0.00004 0.00004 2.88946 R24 2.83389 0.00001 0.00001 0.00002 0.00003 2.83392 R25 2.05905 -0.00001 0.00001 -0.00002 -0.00000 2.05905 R26 2.05670 0.00000 -0.00000 0.00001 0.00001 2.05671 R27 2.05670 -0.00001 0.00001 -0.00002 -0.00001 2.05669 R28 2.05700 0.00000 -0.00000 0.00001 0.00001 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 0.00000 2.58399 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 -0.00000 0.00000 0.00000 2.77038 R32 2.69665 -0.00001 0.00001 -0.00001 -0.00000 2.69664 R33 2.64353 0.00001 -0.00000 0.00002 0.00002 2.64355 R34 2.64237 0.00001 -0.00001 0.00003 0.00002 2.64239 R35 2.60989 -0.00001 -0.00000 -0.00002 -0.00002 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64321 0.00001 -0.00001 0.00002 0.00001 2.64323 R38 2.04118 0.00000 -0.00000 0.00001 0.00001 2.04118 R39 2.64089 0.00001 -0.00001 0.00001 0.00001 2.64090 R40 2.61221 -0.00001 0.00000 -0.00002 -0.00001 2.61220 R41 2.04142 0.00000 -0.00000 0.00001 0.00001 2.04143 R42 2.04025 -0.00000 -0.00000 -0.00001 -0.00001 2.04024 R43 2.62876 -0.00000 -0.00000 -0.00001 -0.00001 2.62876 R44 2.62671 0.00002 -0.00001 0.00004 0.00003 2.62674 R45 2.61238 0.00001 -0.00001 0.00002 0.00002 2.61240 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03737 R47 2.61186 -0.00001 -0.00000 -0.00001 -0.00001 2.61185 R48 2.62291 0.00000 0.00000 0.00000 0.00001 2.62292 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60862 -0.00001 0.00000 -0.00002 -0.00001 2.60861 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 -0.00001 0.00000 -0.00001 1.56209 A2 1.85428 -0.00001 -0.00001 -0.00006 -0.00007 1.85421 A3 1.91578 -0.00001 0.00001 -0.00003 -0.00002 1.91576 A4 2.12739 0.00001 -0.00003 0.00005 0.00001 2.12741 A5 2.23737 -0.00000 0.00001 -0.00001 0.00000 2.23737 A6 1.78479 0.00001 -0.00002 0.00004 0.00002 1.78481 A7 1.78529 0.00001 -0.00002 0.00004 0.00002 1.78531 A8 1.95802 0.00000 0.00001 -0.00001 0.00000 1.95802 A9 2.01152 -0.00001 0.00002 -0.00004 -0.00002 2.01150 A10 2.12125 0.00000 -0.00000 0.00001 0.00000 2.12126 A11 2.15038 0.00001 -0.00002 0.00004 0.00002 2.15040 A12 1.92736 -0.00000 0.00000 -0.00001 -0.00000 1.92736 A13 2.13889 0.00001 0.00000 0.00004 0.00004 2.13893 A14 2.21686 -0.00001 -0.00001 -0.00003 -0.00004 2.21682 A15 1.97134 -0.00000 -0.00000 0.00002 0.00002 1.97135 A16 1.87796 0.00000 -0.00002 0.00004 0.00002 1.87798 A17 1.88559 0.00000 -0.00001 -0.00000 -0.00001 1.88558 A18 1.93283 -0.00000 0.00001 -0.00001 0.00000 1.93284 A19 1.89603 -0.00000 0.00000 -0.00003 -0.00003 1.89600 A20 1.89841 -0.00000 0.00002 -0.00002 0.00000 1.89842 A21 1.91356 -0.00000 0.00001 -0.00004 -0.00003 1.91353 A22 1.92777 0.00000 -0.00000 -0.00001 -0.00001 1.92775 A23 1.86750 -0.00001 0.00003 -0.00013 -0.00009 1.86741 A24 1.90078 -0.00000 -0.00002 0.00004 0.00002 1.90081 A25 1.93953 0.00001 -0.00001 0.00009 0.00007 1.93960 A26 1.91476 0.00001 -0.00001 0.00005 0.00004 1.91480 A27 1.94188 -0.00000 0.00002 -0.00001 0.00001 1.94189 A28 1.91635 0.00001 0.00004 0.00005 0.00009 1.91644 A29 1.87955 0.00000 -0.00002 0.00004 0.00002 1.87957 A30 1.91622 -0.00001 -0.00002 -0.00005 -0.00007 1.91614 A31 1.91165 0.00000 0.00000 -0.00001 -0.00001 1.91164 A32 1.89735 -0.00000 -0.00002 -0.00001 -0.00003 1.89731 A33 1.91855 -0.00001 0.00001 -0.00005 -0.00005 1.91850 A34 1.92609 0.00000 -0.00000 0.00002 0.00002 1.92611 A35 1.92872 0.00001 0.00000 0.00004 0.00004 1.92876 A36 1.89856 0.00000 -0.00000 0.00000 0.00000 1.89856 A37 1.89721 -0.00000 0.00000 -0.00002 -0.00002 1.89719 A38 1.89408 -0.00000 -0.00001 0.00001 -0.00000 1.89408 A39 1.98589 -0.00000 -0.00000 0.00000 -0.00000 1.98589 A40 2.15104 0.00001 -0.00007 0.00003 -0.00004 2.15100 A41 2.14622 -0.00000 0.00007 -0.00003 0.00004 2.14626 A42 1.92943 -0.00000 0.00001 -0.00001 0.00000 1.92944 A43 2.10520 0.00000 -0.00001 0.00001 -0.00001 2.10520 A44 2.24843 0.00000 0.00000 0.00000 0.00000 2.24843 A45 1.98929 0.00000 -0.00002 0.00002 -0.00000 1.98929 A46 2.08564 -0.00000 0.00001 -0.00001 0.00001 2.08565 A47 2.20822 -0.00000 0.00001 -0.00001 -0.00000 2.20822 A48 2.11563 -0.00001 0.00000 -0.00002 -0.00002 2.11560 A49 2.09198 0.00000 0.00002 0.00001 0.00003 2.09201 A50 2.07558 0.00000 -0.00002 0.00001 -0.00000 2.07557 A51 2.10834 -0.00000 0.00001 -0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00001 0.00000 0.00001 2.09874 A53 2.07604 -0.00000 -0.00002 0.00000 -0.00002 2.07602 A54 2.08994 -0.00000 0.00001 -0.00001 -0.00000 2.08994 A55 2.09981 -0.00000 -0.00000 -0.00000 -0.00000 2.09980 A56 2.09342 0.00000 -0.00001 0.00001 0.00001 2.09342 A57 2.09376 -0.00000 0.00001 -0.00001 0.00000 2.09377 A58 2.09494 -0.00000 0.00000 -0.00001 -0.00000 2.09493 A59 2.09448 0.00000 -0.00002 0.00002 0.00000 2.09448 A60 2.08972 -0.00000 0.00001 -0.00000 0.00000 2.08972 A61 2.09338 0.00000 -0.00000 0.00001 0.00001 2.09339 A62 2.10008 -0.00000 -0.00001 -0.00000 -0.00001 2.10007 A63 2.10831 -0.00000 0.00001 -0.00001 -0.00000 2.10831 A64 2.08215 0.00001 0.00001 0.00003 0.00003 2.08218 A65 2.09270 -0.00000 -0.00002 -0.00001 -0.00003 2.09267 A66 2.10378 -0.00003 0.00004 -0.00010 -0.00006 2.10371 A67 2.13458 0.00004 -0.00005 0.00012 0.00007 2.13465 A68 2.04481 -0.00001 0.00001 -0.00002 -0.00001 2.04480 A69 2.08937 0.00000 -0.00002 0.00002 0.00000 2.08937 A70 2.09049 -0.00001 0.00003 -0.00004 -0.00002 2.09047 A71 2.10332 0.00000 -0.00001 0.00002 0.00001 2.10334 A72 2.06834 0.00000 -0.00001 0.00001 0.00000 2.06834 A73 2.07459 0.00000 -0.00001 0.00001 -0.00000 2.07459 A74 2.14026 -0.00000 0.00002 -0.00002 0.00000 2.14026 A75 2.06258 0.00000 -0.00001 0.00001 -0.00000 2.06258 A76 2.10000 -0.00000 0.00001 -0.00001 -0.00000 2.10000 A77 2.12059 -0.00000 -0.00000 0.00000 0.00000 2.12060 A78 2.07784 0.00000 0.00000 0.00000 0.00000 2.07784 A79 2.12172 -0.00000 0.00000 -0.00000 -0.00000 2.12172 A80 2.08363 -0.00000 -0.00000 0.00000 -0.00000 2.08362 A81 2.07378 0.00002 -0.00002 0.00005 0.00003 2.07381 A82 2.05772 -0.00002 0.00003 -0.00005 -0.00003 2.05769 A83 2.15150 -0.00000 -0.00000 0.00000 0.00000 2.15150 A84 3.14152 -0.00000 -0.00004 -0.00007 -0.00012 3.14140 A85 3.14131 0.00001 0.00035 -0.00018 0.00017 3.14148 D1 0.00058 -0.00000 -0.00010 0.00004 -0.00006 0.00052 D2 3.13320 -0.00000 -0.00018 -0.00002 -0.00020 3.13300 D3 0.00528 0.00000 0.00009 -0.00002 0.00007 0.00535 D4 -3.12094 -0.00000 -0.00002 -0.00004 -0.00006 -3.12100 D5 1.24470 -0.00000 -0.00020 -0.00000 -0.00020 1.24450 D6 -0.85002 0.00000 -0.00018 -0.00002 -0.00020 -0.85022 D7 -2.93334 -0.00000 -0.00019 0.00001 -0.00018 -2.93352 D8 0.00647 -0.00000 0.00002 -0.00004 -0.00002 0.00645 D9 3.07598 0.00000 -0.00006 0.00005 -0.00001 3.07597 D10 -0.00820 0.00000 -0.00003 0.00006 0.00003 -0.00817 D11 -3.13744 0.00001 0.00000 0.00015 0.00015 -3.13729 D12 -3.07191 -0.00000 0.00006 -0.00004 0.00002 -3.07190 D13 0.08204 0.00000 0.00009 0.00005 0.00014 0.08218 D14 -1.34713 0.00000 -0.00007 0.00007 -0.00001 -1.34714 D15 2.79741 0.00000 -0.00007 0.00003 -0.00004 2.79737 D16 0.75050 -0.00000 -0.00008 0.00003 -0.00004 0.75046 D17 1.70812 0.00000 -0.00017 0.00017 0.00000 1.70812 D18 -0.43053 0.00000 -0.00017 0.00014 -0.00003 -0.43055 D19 -2.47743 0.00000 -0.00017 0.00014 -0.00003 -2.47747 D20 -0.00289 -0.00000 -0.00000 0.00001 0.00001 -0.00289 D21 3.13044 0.00000 -0.00002 0.00006 0.00004 3.13048 D22 -0.00179 0.00000 -0.00002 0.00002 0.00001 -0.00178 D23 -3.13497 -0.00000 0.00000 -0.00003 -0.00002 -3.13499 D24 0.00589 -0.00000 0.00003 -0.00005 -0.00002 0.00587 D25 3.13444 -0.00000 -0.00001 -0.00014 -0.00015 3.13429 D26 -0.00630 0.00000 0.00009 -0.00005 0.00004 -0.00626 D27 -3.13894 0.00000 0.00016 0.00001 0.00017 -3.13877 D28 0.01060 0.00000 -0.00001 0.00003 0.00002 0.01062 D29 -3.13834 0.00000 -0.00001 0.00001 -0.00000 -3.13834 D30 1.25033 -0.00000 0.00002 0.00003 0.00006 1.25039 D31 -2.92175 -0.00000 0.00002 0.00002 0.00004 -2.92171 D32 -0.81054 0.00001 -0.00001 0.00016 0.00015 -0.81040 D33 -2.92516 -0.00000 0.00000 0.00009 0.00010 -2.92507 D34 -0.81405 -0.00000 -0.00000 0.00008 0.00008 -0.81398 D35 1.29715 0.00001 -0.00003 0.00022 0.00018 1.29734 D36 -0.84132 -0.00000 0.00004 0.00005 0.00009 -0.84123 D37 1.26979 -0.00000 0.00003 0.00004 0.00007 1.26986 D38 -2.90219 0.00001 0.00000 0.00017 0.00017 -2.90201 D39 -0.98079 0.00001 -0.00006 0.00005 -0.00000 -0.98079 D40 1.14416 0.00000 -0.00004 0.00001 -0.00003 1.14413 D41 -3.07590 0.00000 -0.00005 0.00005 -0.00001 -3.07591 D42 -3.08317 0.00001 -0.00005 0.00008 0.00003 -3.08315 D43 -0.95822 0.00000 -0.00004 0.00004 0.00000 -0.95822 D44 1.10490 0.00000 -0.00005 0.00007 0.00002 1.10492 D45 1.07370 -0.00000 -0.00002 -0.00008 -0.00010 1.07359 D46 -3.08454 -0.00001 -0.00001 -0.00012 -0.00013 -3.08466 D47 -1.02141 -0.00001 -0.00002 -0.00009 -0.00011 -1.02152 D48 0.08553 0.00000 -0.00002 0.00005 0.00004 0.08557 D49 -3.06275 0.00000 -0.00001 0.00002 0.00001 -3.06274 D50 2.17406 -0.00000 0.00001 -0.00002 -0.00001 2.17405 D51 -0.97422 -0.00000 0.00001 -0.00005 -0.00004 -0.97426 D52 -2.00615 0.00000 -0.00003 0.00011 0.00009 -2.00607 D53 1.12875 0.00000 -0.00002 0.00009 0.00006 1.12881 D54 1.02126 0.00000 0.00011 -0.00030 -0.00019 1.02107 D55 3.11535 0.00000 0.00011 -0.00032 -0.00021 3.11514 D56 -1.07281 0.00000 0.00010 -0.00027 -0.00017 -1.07297 D57 -1.10377 -0.00001 0.00005 -0.00032 -0.00026 -1.10403 D58 0.99032 -0.00001 0.00005 -0.00033 -0.00028 0.99004 D59 3.08535 -0.00000 0.00005 -0.00029 -0.00024 3.08511 D60 3.09727 0.00000 0.00009 -0.00026 -0.00017 3.09709 D61 -1.09184 -0.00000 0.00009 -0.00028 -0.00019 -1.09202 D62 1.00320 0.00000 0.00008 -0.00023 -0.00015 1.00305 D63 2.29869 0.00001 0.00047 0.00025 0.00071 2.29941 D64 -0.85270 0.00001 0.00039 0.00018 0.00056 -0.85213 D65 -1.84428 0.00000 0.00051 0.00023 0.00074 -1.84354 D66 1.28752 0.00000 0.00042 0.00016 0.00058 1.28811 D67 0.24662 -0.00000 0.00048 0.00018 0.00066 0.24728 D68 -2.90477 -0.00000 0.00040 0.00011 0.00051 -2.90426 D69 -0.00998 -0.00000 -0.00006 -0.00000 -0.00007 -0.01004 D70 3.13958 -0.00000 -0.00007 0.00003 -0.00004 3.13953 D71 3.11464 0.00000 0.00005 0.00002 0.00007 3.11471 D72 -0.01900 0.00000 0.00005 0.00005 0.00010 -0.01890 D73 2.95047 0.00000 0.00044 -0.00007 0.00037 2.95084 D74 -0.18992 0.00000 0.00043 -0.00008 0.00034 -0.18958 D75 -0.19948 -0.00000 0.00044 -0.00010 0.00034 -0.19913 D76 2.94331 -0.00000 0.00043 -0.00011 0.00032 2.94363 D77 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D78 -0.01739 0.00000 0.00001 0.00001 0.00003 -0.01736 D79 -0.00488 0.00000 0.00001 0.00001 0.00003 -0.00485 D80 3.12302 0.00000 0.00003 0.00002 0.00005 3.12307 D81 -3.14060 -0.00000 0.00000 0.00000 0.00001 -3.14060 D82 -0.00591 -0.00000 0.00001 -0.00002 -0.00001 -0.00592 D83 0.00216 -0.00000 -0.00001 -0.00001 -0.00002 0.00214 D84 3.13685 -0.00000 -0.00000 -0.00003 -0.00003 3.13682 D85 0.00444 0.00000 -0.00001 -0.00001 -0.00002 0.00443 D86 3.13881 0.00000 -0.00000 0.00001 0.00000 3.13881 D87 -3.12363 -0.00000 -0.00002 -0.00002 -0.00004 -3.12368 D88 0.01073 -0.00000 -0.00001 -0.00000 -0.00002 0.01071 D89 3.13784 -0.00000 -0.00001 0.00002 0.00001 3.13785 D90 -0.00126 -0.00000 -0.00000 0.00000 -0.00000 -0.00126 D91 0.00344 -0.00000 -0.00001 0.00000 -0.00001 0.00344 D92 -3.13565 -0.00000 -0.00001 -0.00001 -0.00002 -3.13567 D93 -3.14052 0.00000 0.00001 -0.00002 -0.00000 -3.14052 D94 0.00361 0.00000 0.00000 -0.00001 -0.00001 0.00360 D95 -0.00142 0.00000 0.00001 -0.00000 0.00001 -0.00141 D96 -3.14048 0.00000 -0.00000 0.00001 0.00001 -3.14048 D97 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13370 0.00000 -0.00001 0.00002 0.00001 -3.13369 D99 3.14000 0.00000 0.00001 -0.00001 0.00000 3.14000 D100 0.00535 0.00000 -0.00000 0.00001 0.00001 0.00536 D101 3.13378 -0.00000 -0.00000 -0.00002 -0.00002 3.13376 D102 -0.00901 -0.00000 -0.00000 -0.00003 -0.00003 -0.00904 D103 -0.00146 -0.00000 -0.00000 0.00001 0.00001 -0.00145 D104 3.13894 -0.00000 -0.00000 -0.00001 -0.00001 3.13893 D105 0.02859 0.00000 0.00001 0.00005 0.00007 0.02866 D106 -3.13391 -0.00000 0.00001 -0.00002 -0.00001 -3.13391 D107 -3.11948 0.00000 0.00002 0.00003 0.00004 -3.11943 D108 0.00121 -0.00000 0.00001 -0.00004 -0.00003 0.00118 D109 3.14127 0.00000 -0.00001 0.00002 0.00001 3.14128 D110 -0.00134 0.00000 -0.00001 0.00003 0.00002 -0.00132 D111 0.00087 0.00000 -0.00001 0.00004 0.00003 0.00090 D112 3.14145 0.00000 -0.00001 0.00004 0.00004 3.14149 D113 -3.13824 -0.00000 0.00001 -0.00002 -0.00002 -3.13825 D114 -0.00092 -0.00000 0.00001 -0.00002 -0.00001 -0.00093 D115 0.00437 -0.00000 0.00001 -0.00003 -0.00002 0.00435 D116 -3.14149 -0.00000 0.00001 -0.00002 -0.00002 -3.14151 D117 -0.00451 -0.00000 0.00000 -0.00000 0.00000 -0.00451 D118 3.13428 0.00000 -0.00000 0.00000 -0.00000 3.13428 D119 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D120 -0.00298 -0.00000 -0.00001 -0.00000 -0.00001 -0.00299 D121 3.12270 -0.00000 -0.00002 -0.00003 -0.00005 3.12265 D122 0.00183 0.00000 -0.00001 0.00004 0.00003 0.00186 D123 -0.01615 -0.00000 -0.00001 -0.00003 -0.00005 -0.01620 D124 -3.13702 0.00000 -0.00001 0.00003 0.00003 -3.13699 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003798 0.000006 NO RMS Displacement 0.000654 0.000004 NO Predicted change in Energy=-2.218133D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902291 8.104100 6.707385 2 9 0 -1.697729 11.030915 3.033094 3 9 0 2.321534 9.169182 -0.073923 4 8 0 1.177243 8.315384 4.492737 5 7 0 1.079380 11.286948 4.980704 6 7 0 2.365320 11.070643 5.325006 7 7 0 2.157993 13.025461 4.211630 8 7 0 -0.480568 7.326217 6.511746 9 7 0 3.576986 4.014416 12.028246 10 6 0 2.967978 12.140489 4.843530 11 6 0 0.976697 12.448660 4.315668 12 6 0 0.046758 10.313920 5.240926 13 6 0 0.063421 9.133696 4.239618 14 6 0 -1.258181 8.319311 4.395963 15 6 0 -1.262493 7.089579 3.487289 16 6 0 -1.427913 7.895592 5.824455 17 6 0 -2.170243 7.375640 8.072613 18 6 0 -0.877110 7.028066 7.795572 19 6 0 2.820714 4.524683 11.312749 20 6 0 0.069134 6.385314 8.712478 21 6 0 -0.209445 6.270330 10.078534 22 6 0 0.686274 5.659269 10.933920 23 6 0 1.889792 5.152873 10.432353 24 6 0 2.181459 5.264869 9.070223 25 6 0 1.275810 5.875681 8.223166 26 6 0 0.192887 9.629582 2.811987 27 6 0 1.221494 9.171376 1.995215 28 6 0 1.317991 9.627602 0.693819 29 6 0 0.424481 10.533058 0.153376 30 6 0 -0.603923 11.000155 0.960052 31 6 0 -0.697706 10.542346 2.258963 32 1 0 4.028705 12.289908 4.959370 33 1 0 0.036777 12.824510 3.947236 34 1 0 0.991243 7.853681 5.328343 35 1 0 -2.085196 8.975079 4.125321 36 1 0 -2.726962 7.233382 8.982468 37 1 0 -1.127726 6.671867 10.482516 38 1 0 0.464276 5.577068 11.987808 39 1 0 3.110803 4.872491 8.683756 40 1 0 1.495087 5.957153 7.169163 41 1 0 1.937712 8.464390 2.381948 42 1 0 0.535030 10.864387 -0.868185 43 1 0 -1.328404 11.713361 0.596060 44 1 0 -0.907746 10.831568 5.209646 45 1 0 0.199141 9.921214 6.243365 46 1 0 -0.412365 6.451904 3.722210 47 1 0 -2.178243 6.518396 3.627523 48 1 0 -1.197231 7.387298 2.442312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849498 0.000000 3 F 8.626059 5.410553 0.000000 4 O 4.646709 4.215464 4.784638 0.000000 5 N 5.381975 3.401628 5.619354 3.012953 0.000000 6 N 6.201538 4.665063 5.724152 3.113784 1.348693 7 N 7.486993 4.498194 5.767461 4.819307 2.185705 8 N 2.551102 5.225637 7.390489 2.793417 4.523816 9 N 9.328350 12.568478 13.214018 9.002276 10.430513 10 C 7.363861 5.126173 5.781687 4.238067 2.077053 11 C 6.296194 3.287484 5.641992 4.141925 1.342532 12 C 3.966194 2.903763 5.893442 2.414939 1.442501 13 C 3.993168 2.856009 4.868980 1.405099 2.493567 14 C 2.844659 3.066499 5.789346 2.437349 3.822693 15 C 3.753293 3.991223 5.463719 2.909611 5.033147 16 C 1.731137 4.206513 7.104312 2.955762 4.301131 17 C 1.711841 6.243482 9.474118 4.990420 5.951326 18 C 2.538378 6.275143 8.760403 4.097105 5.467121 19 C 8.171559 11.458624 12.307593 7.973892 9.426306 20 C 3.975423 7.547107 9.488102 4.770669 6.242816 21 C 4.688153 8.632288 10.857329 6.107886 7.267420 22 C 6.059588 9.846884 11.669027 6.984614 8.201590 23 C 6.749014 10.107954 11.256064 6.766700 8.246461 24 C 6.284008 9.205559 9.943777 5.591732 7.362349 25 C 4.971919 7.896533 8.987901 4.458471 6.311415 26 C 5.203974 2.363695 3.615465 2.349679 2.869855 27 C 6.352104 3.613439 2.343379 2.640511 3.661828 28 C 7.502987 4.066456 1.344126 4.021630 4.603015 29 C 7.740948 3.611705 2.347474 4.931002 4.929538 30 C 6.833847 2.344112 3.602757 4.781256 4.368227 31 C 5.531157 1.355738 4.055089 3.669406 3.334718 32 H 8.283432 6.171519 6.163392 4.913799 3.115269 33 H 6.207964 2.657282 5.895020 4.682996 2.125835 34 H 4.138125 4.753268 5.717053 0.972626 3.451948 35 H 2.844873 2.359990 6.090205 3.348687 4.011354 36 H 2.442313 7.132716 10.547647 6.047415 6.850821 37 H 4.410441 8.649861 11.382987 6.625064 7.512671 38 H 6.752965 10.705401 12.721559 8.011415 9.059833 39 H 7.106802 9.642518 9.786800 5.758194 7.680139 40 H 4.915237 7.283145 7.966332 3.581275 5.776580 41 H 6.501142 4.497497 2.583671 2.248544 3.931552 42 H 8.764909 4.498102 2.587696 5.970707 5.889345 43 H 7.269950 2.557590 4.499308 5.745312 5.020394 44 H 3.696013 2.324046 6.411543 3.345493 2.051452 45 H 3.624375 3.890423 6.706581 2.569060 2.057757 46 H 4.223832 4.805662 5.410030 2.567708 5.214093 47 H 3.538962 4.576797 6.401200 3.903466 5.931467 48 H 4.648859 3.724979 4.678488 3.271653 5.180122 6 7 8 9 10 6 N 0.000000 7 N 2.259182 0.000000 8 N 4.850582 6.688341 0.000000 9 N 9.807746 12.012991 7.606809 0.000000 10 C 1.318934 1.355931 6.152448 10.863889 0.000000 11 C 2.201357 1.318705 5.760712 11.721000 2.082980 12 C 2.440375 3.587370 3.289289 9.910296 3.468113 13 C 3.198214 4.419712 2.953890 9.960668 4.223975 14 C 4.643567 5.818253 2.463220 10.008132 5.715080 15 C 5.690967 6.889056 3.132849 10.287134 6.726661 16 C 4.971822 6.463395 1.301544 8.865639 6.189121 17 C 6.463260 8.096993 2.300816 7.744384 7.715704 18 C 5.741034 7.617430 1.376354 6.843726 7.045290 19 C 8.883131 11.096319 6.465035 1.159421 9.993646 20 C 6.220912 8.289301 2.455747 5.377778 7.516255 21 C 7.229692 9.255113 3.729663 4.819500 8.482927 22 C 7.972583 10.080473 4.867840 3.501329 9.181788 23 C 7.831418 10.037279 5.070818 2.586422 9.012447 24 C 6.911401 9.156051 4.228635 3.501575 8.109112 25 C 6.047643 8.245606 2.849189 4.820617 7.316638 26 C 3.620965 4.165650 4.409902 11.310244 4.258280 27 C 4.000383 4.543512 5.167269 11.524074 4.469758 28 C 4.962576 4.962463 6.509950 12.848352 5.124174 29 C 5.549920 5.068192 7.178565 13.908397 5.572320 30 C 5.279602 4.722585 6.658403 13.739922 5.398170 31 C 4.365988 4.258378 5.336365 12.503030 4.761437 32 H 2.094552 2.144695 6.883432 10.892971 1.077444 33 H 3.224347 2.147054 6.088971 12.468101 3.140567 34 H 3.498134 5.418086 1.960838 8.143385 4.745445 35 H 5.063371 5.866660 3.314906 10.914427 6.005848 36 H 7.350710 8.953874 3.340565 7.705729 8.581541 37 H 7.625648 9.512525 4.076028 5.620110 8.858825 38 H 8.842299 10.900283 5.825763 3.483171 10.019367 39 H 7.089007 9.347656 4.861723 3.484140 8.221407 40 H 5.505088 7.690736 2.491936 5.631982 6.768428 41 H 3.954364 4.919312 4.919222 10.748979 4.542525 42 H 6.461279 5.754022 8.247027 14.916217 6.338088 43 H 6.034867 5.191235 7.413581 14.629814 6.056594 44 H 3.283813 3.899738 3.763699 10.633893 4.107134 45 H 2.618569 4.195402 2.695930 8.931122 3.814601 46 H 5.622921 7.075162 2.924138 9.531344 6.711488 47 H 6.651945 7.841302 3.442879 10.486407 7.718173 48 H 5.879517 6.795358 4.132508 11.227627 6.760742 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439309 1.547845 0.000000 14 C 4.696025 2.528891 1.560224 0.000000 15 C 5.866851 3.896891 2.549992 1.529035 0.000000 16 C 5.365540 2.891966 2.503735 1.499645 2.477774 17 C 7.053610 4.644032 4.771988 3.903861 4.683059 18 C 6.702923 4.263400 4.238288 3.656483 4.325923 19 C 10.730748 8.836126 8.881151 8.881357 9.191794 20 C 7.544520 5.242720 5.249773 4.912678 5.437998 21 C 8.531666 6.310207 6.508938 6.131051 6.724923 22 C 9.485855 7.381391 7.567911 7.321312 7.829163 23 C 9.564313 7.548781 7.585022 7.508267 7.869031 24 C 8.698512 6.686806 6.541304 6.558159 6.808783 25 C 7.652586 5.486555 5.287079 5.199992 5.508635 26 C 3.289774 2.527730 1.516836 2.516225 3.004293 27 C 4.023061 3.635939 2.525845 3.555052 3.567962 28 C 4.603546 4.771085 3.793491 4.696186 4.572082 29 C 4.615100 5.106257 4.334276 5.072630 5.081181 30 C 3.982045 4.384084 3.832045 4.406866 4.702472 31 C 3.266143 3.081965 2.546881 3.134133 3.708015 32 H 3.123188 4.454178 5.118906 6.635829 7.563545 33 H 1.077244 2.824322 3.702472 4.709043 5.898227 34 H 4.705269 2.636753 1.919535 2.479124 3.008764 35 H 4.634349 2.753597 2.157494 1.089602 2.153843 36 H 7.918033 5.584118 5.821689 4.936860 5.688791 37 H 8.708040 6.489856 6.815660 6.306918 7.008983 38 H 10.312279 8.254241 8.534913 8.253657 8.805012 39 H 9.001830 7.130960 6.869845 7.025223 7.144541 40 H 7.109911 4.979676 4.552179 4.566280 4.737386 41 H 4.531802 3.894897 2.722476 3.780349 3.654203 42 H 5.438503 6.153264 5.413627 6.115904 6.037419 43 H 4.437301 5.042250 4.676255 5.095466 5.453706 44 H 2.639187 1.086286 2.183321 2.663892 4.134591 45 H 3.272399 1.087346 2.157222 2.846537 4.213132 46 H 6.184074 4.175219 2.772380 2.157906 1.088363 47 H 6.752423 4.686118 3.498501 2.163402 1.088354 48 H 5.818317 4.236138 2.805255 2.165437 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423968 0.000000 18 C 2.222901 1.367389 0.000000 19 C 7.715907 6.598187 5.684307 0.000000 20 C 3.586470 2.530806 1.466023 4.218358 0.000000 21 C 4.714163 3.014989 2.496369 3.708427 1.398905 22 C 5.964693 4.392345 3.763908 2.446758 2.417190 23 C 6.305743 5.195474 4.257312 1.427001 2.791358 24 C 5.521166 4.938409 3.753457 2.446516 2.417705 25 C 4.140528 3.761360 2.479091 3.709103 1.398292 26 C 3.835189 6.191835 5.722665 10.258089 6.734714 27 C 4.828049 7.187720 6.530088 10.534025 7.362859 28 C 6.071513 8.466742 7.874703 11.876852 8.739049 29 C 6.522938 8.911577 8.507777 12.898608 9.517787 30 C 5.829210 8.135048 7.910528 12.682200 9.047092 31 C 4.500138 6.781956 6.560213 11.426398 7.714714 32 H 7.059254 8.501134 7.732919 10.105611 8.039170 33 H 5.473893 7.181912 7.017381 11.440638 8.010731 34 H 2.469858 4.213613 3.203061 7.088180 3.802467 35 H 2.117633 4.259878 4.326786 9.774103 5.691224 36 H 3.478376 1.076108 2.207449 6.598785 2.934325 37 H 4.825469 2.718413 2.722013 4.570542 2.155834 38 H 6.851485 5.050178 4.634604 2.667587 3.396643 39 H 6.157490 5.876112 4.619396 2.667718 3.397235 40 H 3.756289 4.032737 2.677043 4.580235 2.144408 41 H 4.847867 7.102418 6.268459 9.801029 6.920242 42 H 7.580127 9.971346 9.579780 13.920896 10.586230 43 H 6.474672 8.684663 8.601664 13.555061 9.809049 44 H 3.044425 4.661966 4.599411 9.535516 5.743980 45 H 2.631717 3.929386 3.455136 7.854542 4.314627 46 H 2.744996 4.782200 4.140076 8.472500 5.013886 47 H 2.699291 4.527003 4.396060 9.382279 5.561042 48 H 3.427895 5.713771 5.374841 10.150028 6.474769 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404307 1.398736 0.000000 24 C 2.782816 2.421672 1.397502 0.000000 25 C 2.409175 2.782549 2.404149 1.382316 0.000000 26 C 8.015557 9.053873 8.999465 7.884837 6.674230 27 C 8.706532 9.618825 9.369113 8.138677 7.046412 28 C 10.083512 11.000291 10.732623 9.483837 8.412476 29 C 10.820419 11.833955 11.694054 10.504806 9.356144 30 C 10.279765 11.387174 11.407621 10.316333 9.085508 31 C 8.923801 10.050608 10.126493 9.084857 7.825870 32 H 8.966777 9.530607 9.244769 8.346413 7.705395 33 H 8.978347 10.028773 10.214911 9.380449 8.252575 34 H 5.149075 6.027516 5.844029 4.703215 3.517593 35 H 6.802563 8.064284 8.377855 7.511462 6.139623 36 H 2.909763 4.235113 5.267362 5.289172 4.294424 37 H 1.080589 2.125962 3.378650 3.863278 3.393459 38 H 2.140056 1.080148 2.152087 3.399778 3.862679 39 H 3.863082 3.400088 2.151063 1.080276 2.141432 40 H 3.386436 3.862164 3.383943 2.136444 1.079649 41 H 8.286231 9.086861 8.705025 7.418179 6.423344 42 H 11.894968 12.899838 12.734164 11.525506 10.396567 43 H 10.990722 12.148346 12.253548 11.212209 9.951542 44 H 6.708099 7.877874 8.206733 7.445495 6.197584 45 H 5.310783 6.356318 6.568333 5.796746 4.630892 46 H 6.362154 7.337851 7.212034 6.061206 4.841547 47 H 6.749315 7.894745 8.044829 7.085289 5.784764 48 H 7.780439 8.867981 8.852294 7.736243 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.391079 0.000000 28 C 2.398437 1.382421 0.000000 29 C 2.817467 2.425238 1.382132 0.000000 30 C 2.437836 2.783549 2.376664 1.387991 0.000000 31 C 1.390011 2.373279 2.710990 2.385977 1.380418 32 H 5.138296 5.137304 5.712335 6.258956 6.254538 33 H 3.394219 4.308054 4.737768 4.449094 3.558376 34 H 3.181704 3.591528 4.973165 5.854960 5.614875 35 H 2.709776 3.938284 4.876748 4.949962 4.039063 36 H 7.234786 8.256381 9.528675 9.938426 9.113454 37 H 8.326410 9.154270 10.513634 11.135945 10.473098 38 H 10.034550 10.646329 12.028709 12.830323 12.335409 39 H 8.100729 8.172299 9.469126 10.584221 10.535799 40 H 5.845292 6.097197 7.445377 8.444310 8.269871 41 H 2.141733 1.078128 2.141704 3.396438 3.861580 42 H 3.896854 3.396555 2.140682 1.079624 2.158262 43 H 3.400999 3.862811 3.370957 2.159095 1.079827 44 H 2.899126 4.197912 5.176498 5.237347 4.263775 45 H 3.443753 4.433310 5.668817 6.124793 5.451827 46 H 3.360427 3.612136 4.717026 5.485681 5.324734 47 H 3.995852 4.610959 5.522448 5.912814 5.447939 48 H 2.664005 3.038595 3.795067 4.214852 3.949917 31 32 33 34 35 31 C 0.000000 32 H 5.717091 0.000000 33 H 2.932235 4.152794 0.000000 34 H 4.416171 5.389102 5.246675 0.000000 35 H 2.804416 7.004535 4.399159 3.488449 0.000000 36 H 7.763546 9.348412 8.015767 5.249995 5.199736 37 H 9.099030 9.415748 9.051021 5.696685 6.829017 38 H 10.984289 10.352117 10.833234 7.057559 8.936721 39 H 9.377098 8.350549 9.752890 4.963751 8.037970 40 H 7.066994 7.169811 7.724511 2.690594 5.584915 41 H 3.358341 5.064577 5.007427 3.154364 4.414062 42 H 3.376744 6.942497 5.222893 6.904306 5.947283 43 H 2.129390 6.933217 3.785334 6.532411 4.530629 44 H 2.972254 5.153440 2.541185 3.533845 2.451265 45 H 4.131053 4.682405 3.705091 2.395700 3.255684 46 H 4.353645 7.438814 6.392376 2.552403 3.054059 47 H 4.500791 8.579648 6.691457 3.836850 2.508336 48 H 3.199605 7.594838 5.775019 3.651863 2.478316 36 37 38 39 40 36 H 0.000000 37 H 2.263404 0.000000 38 H 4.686090 2.449277 0.000000 39 H 6.304168 4.943522 4.291537 0.000000 40 H 4.768913 4.285822 4.942305 2.465973 0.000000 41 H 8.175661 8.844730 10.138057 7.347834 5.422138 42 H 10.993642 12.213943 13.900982 11.566201 9.465813 43 H 9.610308 11.099502 13.062913 11.485421 9.182141 44 H 5.521837 6.719722 8.685372 7.983031 5.776958 45 H 4.825889 5.503566 7.206977 6.318456 4.272043 46 H 5.799861 6.801608 8.357868 6.286828 3.970471 47 H 5.430261 6.936719 8.818354 7.499901 5.133377 48 H 6.718438 8.072271 9.856674 7.989933 5.624678 41 42 43 44 45 41 H 0.000000 42 H 4.276782 0.000000 43 H 4.940923 2.517371 0.000000 44 H 4.657901 6.246816 4.715897 0.000000 45 H 4.478337 7.181680 6.118597 1.767065 0.000000 46 H 3.371834 6.437335 6.188284 4.651809 4.332005 47 H 4.720110 6.816222 6.074508 4.766627 4.906501 48 H 3.315364 5.103947 4.705388 4.427746 4.776880 46 47 48 46 H 0.000000 47 H 1.769664 0.000000 48 H 1.768930 1.766947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389136 0.0704124 0.0657459 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6654622997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6256097071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000077 -0.000284 0.000302 Rot= 1.000000 0.000010 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2829 28. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2979 2431. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990355 A.U. after 6 cycles NFock= 6 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 0.000002182 0.000001807 -0.000000366 2 9 0.000000615 0.000002025 0.000007687 3 9 -0.000010419 0.000000602 0.000004495 4 8 0.000002082 0.000003259 -0.000003286 5 7 0.000001822 -0.000022404 0.000003281 6 7 0.000001660 -0.000001661 -0.000004378 7 7 0.000000385 -0.000011109 0.000004686 8 7 0.000002005 -0.000001315 0.000003467 9 7 0.000001690 -0.000008167 -0.000004348 10 6 0.000010033 0.000003731 -0.000004812 11 6 0.000007903 0.000004640 -0.000006583 12 6 0.000009262 0.000015087 0.000001295 13 6 0.000003070 -0.000016687 0.000007186 14 6 0.000007287 0.000018340 0.000004142 15 6 -0.000012704 -0.000003344 -0.000004199 16 6 -0.000015361 0.000005732 0.000001486 17 6 0.000001823 0.000001151 0.000005125 18 6 -0.000003569 0.000004219 -0.000000536 19 6 -0.000014715 -0.000003839 -0.000000240 20 6 -0.000002472 -0.000001491 -0.000000819 21 6 -0.000000072 0.000000332 0.000004667 22 6 -0.000006770 0.000000046 0.000001437 23 6 0.000006148 -0.000006491 -0.000004163 24 6 -0.000005521 -0.000002547 -0.000004899 25 6 0.000000074 -0.000004249 -0.000004055 26 6 -0.000001304 0.000006761 -0.000001870 27 6 -0.000002809 -0.000002161 0.000002069 28 6 0.000009565 -0.000003282 -0.000016274 29 6 -0.000000987 -0.000000634 0.000004034 30 6 -0.000001332 0.000003738 0.000005627 31 6 0.000006456 0.000004671 -0.000005150 32 1 0.000006893 -0.000008408 -0.000000257 33 1 0.000009524 0.000004685 0.000002060 34 1 -0.000002048 -0.000001273 0.000002374 35 1 0.000001278 0.000005638 -0.000000190 36 1 0.000000274 0.000005969 0.000002432 37 1 0.000000806 0.000001297 -0.000000249 38 1 -0.000000605 -0.000001693 -0.000000323 39 1 -0.000003637 -0.000006048 -0.000003191 40 1 -0.000003029 -0.000003117 -0.000000950 41 1 -0.000003470 -0.000001230 0.000000768 42 1 0.000000904 0.000001029 -0.000000493 43 1 0.000002788 0.000004025 0.000001927 44 1 0.000003465 0.000001078 -0.000002086 45 1 -0.000000140 -0.000000973 0.000000203 46 1 -0.000002114 0.000003233 0.000000842 47 1 -0.000002146 0.000005986 0.000002118 48 1 -0.000004766 0.000003042 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022404 RMS 0.000005605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010282 RMS 0.000002667 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.08D-08 DEPred=-2.22D-08 R= 9.36D-01 Trust test= 9.36D-01 RLast= 1.97D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00268 0.00370 0.00508 0.00804 Eigenvalues --- 0.01069 0.01228 0.01374 0.01676 0.01752 Eigenvalues --- 0.01846 0.01895 0.01933 0.02118 0.02122 Eigenvalues --- 0.02183 0.02192 0.02219 0.02227 0.02236 Eigenvalues --- 0.02244 0.02256 0.02261 0.02269 0.02282 Eigenvalues --- 0.02297 0.02301 0.02315 0.02317 0.02335 Eigenvalues --- 0.02409 0.02504 0.02578 0.02662 0.03761 Eigenvalues --- 0.04207 0.04561 0.05000 0.05289 0.05476 Eigenvalues --- 0.05609 0.05697 0.05944 0.06213 0.07042 Eigenvalues --- 0.07459 0.08091 0.08644 0.09617 0.12731 Eigenvalues --- 0.15500 0.15727 0.15871 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16013 Eigenvalues --- 0.16023 0.16054 0.16135 0.16191 0.16855 Eigenvalues --- 0.19036 0.19471 0.21063 0.22023 0.22360 Eigenvalues --- 0.22555 0.22951 0.23448 0.23573 0.23853 Eigenvalues --- 0.23994 0.24555 0.24652 0.24989 0.25016 Eigenvalues --- 0.25035 0.25265 0.25729 0.25909 0.26576 Eigenvalues --- 0.29593 0.29711 0.30336 0.30979 0.31338 Eigenvalues --- 0.33364 0.34228 0.34804 0.34983 0.35016 Eigenvalues --- 0.35088 0.35116 0.35359 0.35833 0.35950 Eigenvalues --- 0.35966 0.35994 0.36023 0.36040 0.36158 Eigenvalues --- 0.36310 0.36439 0.36497 0.36802 0.38043 Eigenvalues --- 0.39576 0.40138 0.41323 0.42172 0.42922 Eigenvalues --- 0.43484 0.44250 0.46036 0.46108 0.46840 Eigenvalues --- 0.47221 0.47376 0.47623 0.47841 0.48276 Eigenvalues --- 0.48833 0.49356 0.50104 0.51789 0.52755 Eigenvalues --- 0.53380 0.53812 0.54596 0.56816 0.60321 Eigenvalues --- 0.64452 0.67457 1.28655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.02629613D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.63225 -0.58175 -0.25347 0.20297 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031958 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27137 -0.00000 0.00001 -0.00001 -0.00001 3.27137 R2 3.23491 0.00000 0.00000 0.00001 0.00001 3.23492 R3 2.56197 0.00000 0.00001 0.00000 0.00001 2.56198 R4 2.54003 -0.00001 -0.00001 -0.00001 -0.00002 2.54002 R5 2.65525 -0.00000 0.00001 0.00000 0.00001 2.65526 R6 1.83800 0.00000 -0.00000 0.00001 0.00001 1.83800 R7 2.54866 -0.00000 0.00001 -0.00001 0.00000 2.54866 R8 2.53702 0.00001 0.00001 0.00000 0.00001 2.53703 R9 2.72593 -0.00001 -0.00001 -0.00001 -0.00003 2.72591 R10 2.49242 0.00000 0.00001 -0.00000 0.00001 2.49243 R11 2.56234 -0.00000 -0.00001 0.00000 -0.00001 2.56232 R12 2.49199 -0.00001 -0.00001 -0.00000 -0.00001 2.49198 R13 2.45956 0.00000 -0.00000 0.00001 0.00000 2.45957 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19099 0.00000 -0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03608 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92500 -0.00000 0.00001 -0.00003 -0.00001 2.92499 R19 2.05278 0.00000 -0.00001 0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94840 -0.00000 -0.00003 -0.00000 -0.00003 2.94837 R22 2.86640 0.00000 0.00003 -0.00002 0.00001 2.86642 R23 2.88946 0.00001 0.00003 0.00000 0.00003 2.88949 R24 2.83392 0.00001 0.00002 -0.00000 0.00002 2.83394 R25 2.05905 -0.00000 -0.00001 0.00001 0.00000 2.05905 R26 2.05671 0.00000 0.00001 -0.00000 0.00001 2.05671 R27 2.05669 -0.00000 -0.00001 0.00000 -0.00001 2.05668 R28 2.05700 0.00000 0.00001 -0.00001 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00001 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 0.00000 2.77038 R32 2.69664 -0.00000 -0.00001 0.00000 -0.00001 2.69664 R33 2.64355 0.00000 0.00001 -0.00001 0.00001 2.64355 R34 2.64239 0.00000 0.00002 -0.00002 0.00000 2.64239 R35 2.60987 -0.00000 -0.00001 0.00001 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64323 0.00000 0.00002 -0.00001 0.00001 2.64323 R38 2.04118 0.00000 0.00001 -0.00000 0.00000 2.04119 R39 2.64090 0.00000 0.00001 -0.00001 0.00000 2.64090 R40 2.61220 -0.00000 -0.00001 0.00001 -0.00000 2.61220 R41 2.04143 0.00000 0.00001 -0.00001 0.00000 2.04143 R42 2.04024 -0.00000 -0.00001 0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 -0.00000 -0.00000 -0.00001 2.62875 R44 2.62674 -0.00000 0.00002 -0.00002 0.00000 2.62674 R45 2.61240 0.00001 0.00002 -0.00000 0.00001 2.61241 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61185 0.00000 -0.00001 0.00000 -0.00000 2.61185 R48 2.62292 0.00000 0.00001 0.00000 0.00001 2.62293 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60861 -0.00000 -0.00001 -0.00000 -0.00001 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 -0.00000 0.00001 0.00001 1.56209 A2 1.85421 -0.00000 -0.00005 0.00002 -0.00002 1.85418 A3 1.91576 -0.00000 -0.00001 0.00000 -0.00001 1.91575 A4 2.12741 0.00000 0.00003 -0.00001 0.00002 2.12743 A5 2.23737 -0.00000 -0.00001 0.00000 -0.00000 2.23737 A6 1.78481 0.00000 0.00001 -0.00000 0.00001 1.78482 A7 1.78531 0.00000 0.00002 -0.00000 0.00002 1.78533 A8 1.95802 0.00000 -0.00000 0.00001 0.00001 1.95803 A9 2.01150 -0.00000 -0.00002 0.00000 -0.00002 2.01149 A10 2.12126 -0.00000 -0.00000 -0.00001 -0.00001 2.12125 A11 2.15040 0.00000 0.00002 0.00000 0.00002 2.15042 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92735 A13 2.13893 0.00000 0.00003 0.00000 0.00004 2.13897 A14 2.21682 -0.00000 -0.00003 -0.00000 -0.00004 2.21678 A15 1.97135 -0.00001 0.00001 -0.00004 -0.00003 1.97132 A16 1.87798 0.00000 0.00001 -0.00000 0.00001 1.87799 A17 1.88558 0.00000 0.00001 0.00003 0.00003 1.88561 A18 1.93284 -0.00000 -0.00001 -0.00001 -0.00001 1.93282 A19 1.89600 0.00000 -0.00002 0.00001 -0.00001 1.89599 A20 1.89842 -0.00000 -0.00000 0.00001 0.00001 1.89843 A21 1.91353 -0.00000 -0.00001 0.00001 -0.00001 1.91353 A22 1.92775 0.00000 0.00000 0.00006 0.00006 1.92781 A23 1.86741 0.00000 -0.00005 0.00005 0.00000 1.86741 A24 1.90081 0.00000 0.00001 0.00000 0.00001 1.90081 A25 1.93960 -0.00001 0.00004 -0.00009 -0.00005 1.93956 A26 1.91480 -0.00000 0.00001 -0.00002 -0.00001 1.91478 A27 1.94189 -0.00000 -0.00001 0.00001 0.00000 1.94189 A28 1.91644 0.00001 0.00005 0.00001 0.00006 1.91650 A29 1.87957 -0.00000 0.00002 -0.00002 -0.00000 1.87957 A30 1.91614 -0.00000 -0.00005 -0.00001 -0.00005 1.91609 A31 1.91164 0.00000 -0.00001 -0.00001 -0.00001 1.91163 A32 1.89731 -0.00000 -0.00001 0.00001 0.00000 1.89732 A33 1.91850 -0.00000 -0.00004 0.00000 -0.00004 1.91846 A34 1.92611 0.00000 0.00001 -0.00000 0.00001 1.92612 A35 1.92876 0.00000 0.00004 -0.00002 0.00002 1.92878 A36 1.89856 0.00000 0.00000 0.00001 0.00001 1.89857 A37 1.89719 0.00000 -0.00001 0.00001 -0.00001 1.89719 A38 1.89408 -0.00000 0.00000 0.00000 0.00001 1.89409 A39 1.98589 -0.00000 0.00000 -0.00001 -0.00001 1.98588 A40 2.15100 0.00001 0.00001 0.00001 0.00002 2.15102 A41 2.14626 -0.00000 -0.00001 0.00000 -0.00001 2.14625 A42 1.92944 -0.00000 -0.00000 -0.00000 -0.00001 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00001 2.10520 A44 2.24843 0.00000 0.00000 -0.00000 0.00000 2.24843 A45 1.98929 0.00000 0.00001 -0.00001 -0.00000 1.98929 A46 2.08565 -0.00000 -0.00000 0.00001 0.00000 2.08565 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00002 0.00001 -0.00001 2.11559 A49 2.09201 0.00000 0.00001 -0.00001 0.00001 2.09201 A50 2.07557 0.00000 0.00001 -0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 0.00000 0.00000 2.10834 A52 2.09874 -0.00000 0.00001 -0.00002 -0.00001 2.09873 A53 2.07602 0.00000 -0.00000 0.00001 0.00001 2.07603 A54 2.08994 -0.00000 -0.00001 0.00000 -0.00000 2.08993 A55 2.09980 0.00000 -0.00000 0.00001 0.00001 2.09981 A56 2.09342 0.00000 0.00001 -0.00001 -0.00000 2.09342 A57 2.09377 -0.00000 -0.00000 0.00000 -0.00000 2.09377 A58 2.09493 0.00000 -0.00001 0.00001 0.00000 2.09494 A59 2.09448 0.00000 0.00001 -0.00001 0.00000 2.09448 A60 2.08972 0.00000 -0.00000 0.00001 0.00000 2.08973 A61 2.09339 -0.00000 0.00001 -0.00001 -0.00000 2.09339 A62 2.10007 -0.00000 -0.00001 0.00000 -0.00000 2.10007 A63 2.10831 -0.00000 -0.00001 -0.00000 -0.00001 2.10830 A64 2.08218 0.00000 0.00002 -0.00001 0.00001 2.08220 A65 2.09267 -0.00000 -0.00002 0.00001 -0.00000 2.09267 A66 2.10371 0.00001 -0.00004 0.00004 0.00000 2.10371 A67 2.13465 -0.00001 0.00005 -0.00005 -0.00001 2.13464 A68 2.04480 0.00000 -0.00001 0.00001 0.00001 2.04481 A69 2.08937 -0.00000 0.00001 -0.00001 -0.00000 2.08937 A70 2.09047 -0.00000 -0.00002 0.00001 -0.00002 2.09046 A71 2.10334 0.00000 0.00002 0.00000 0.00002 2.10336 A72 2.06834 0.00000 0.00001 -0.00000 0.00000 2.06834 A73 2.07459 0.00000 -0.00000 0.00001 0.00001 2.07460 A74 2.14026 -0.00000 -0.00001 -0.00000 -0.00001 2.14025 A75 2.06258 0.00000 0.00000 0.00001 0.00001 2.06259 A76 2.10000 -0.00000 -0.00001 -0.00000 -0.00001 2.09999 A77 2.12060 -0.00000 0.00000 -0.00000 0.00000 2.12060 A78 2.07784 -0.00000 0.00000 -0.00001 -0.00001 2.07784 A79 2.12172 0.00000 -0.00000 0.00000 0.00000 2.12172 A80 2.08362 0.00000 -0.00000 0.00000 0.00000 2.08363 A81 2.07381 -0.00001 0.00001 -0.00002 -0.00001 2.07380 A82 2.05769 0.00001 -0.00002 0.00003 0.00001 2.05771 A83 2.15150 0.00000 0.00000 -0.00000 0.00000 2.15150 A84 3.14140 0.00001 -0.00003 0.00012 0.00009 3.14149 A85 3.14148 -0.00000 0.00004 -0.00009 -0.00004 3.14144 D1 0.00052 0.00000 0.00005 -0.00003 0.00001 0.00053 D2 3.13300 0.00000 -0.00006 0.00000 -0.00005 3.13294 D3 0.00535 -0.00000 -0.00004 0.00005 0.00001 0.00536 D4 -3.12100 -0.00000 -0.00005 0.00001 -0.00005 -3.12105 D5 1.24450 0.00000 -0.00004 0.00001 -0.00003 1.24447 D6 -0.85022 -0.00000 -0.00004 -0.00003 -0.00007 -0.85029 D7 -2.93352 -0.00000 -0.00003 -0.00006 -0.00009 -2.93361 D8 0.00645 0.00000 -0.00002 0.00005 0.00003 0.00648 D9 3.07597 0.00000 0.00003 0.00002 0.00005 3.07602 D10 -0.00817 -0.00000 0.00003 -0.00007 -0.00004 -0.00822 D11 -3.13729 0.00000 0.00013 -0.00005 0.00008 -3.13721 D12 -3.07190 -0.00000 -0.00003 -0.00004 -0.00006 -3.07196 D13 0.08218 0.00000 0.00007 -0.00002 0.00006 0.08223 D14 -1.34714 -0.00000 0.00002 0.00000 0.00002 -1.34711 D15 2.79737 0.00000 0.00001 0.00004 0.00006 2.79743 D16 0.75046 -0.00000 0.00000 0.00001 0.00002 0.75047 D17 1.70812 0.00000 0.00008 -0.00003 0.00005 1.70817 D18 -0.43055 0.00000 0.00007 0.00001 0.00008 -0.43048 D19 -2.47747 -0.00000 0.00006 -0.00002 0.00004 -2.47743 D20 -0.00289 -0.00000 0.00001 -0.00002 -0.00001 -0.00290 D21 3.13048 -0.00000 0.00004 -0.00007 -0.00003 3.13045 D22 -0.00178 -0.00000 0.00001 -0.00002 -0.00001 -0.00179 D23 -3.13499 0.00000 -0.00003 0.00003 0.00001 -3.13499 D24 0.00587 0.00000 -0.00002 0.00006 0.00003 0.00590 D25 3.13429 -0.00000 -0.00012 0.00003 -0.00009 3.13419 D26 -0.00626 -0.00000 -0.00004 0.00001 -0.00003 -0.00630 D27 -3.13877 -0.00000 0.00006 -0.00003 0.00004 -3.13873 D28 0.01062 0.00000 0.00001 0.00003 0.00004 0.01066 D29 -3.13834 0.00000 0.00000 0.00003 0.00003 -3.13831 D30 1.25039 -0.00000 0.00002 -0.00021 -0.00018 1.25020 D31 -2.92171 0.00000 0.00002 -0.00013 -0.00011 -2.92182 D32 -0.81040 -0.00000 0.00007 -0.00022 -0.00015 -0.81055 D33 -2.92507 -0.00000 0.00004 -0.00024 -0.00020 -2.92527 D34 -0.81398 0.00000 0.00004 -0.00017 -0.00013 -0.81411 D35 1.29734 -0.00000 0.00008 -0.00025 -0.00017 1.29717 D36 -0.84123 -0.00000 0.00002 -0.00022 -0.00020 -0.84143 D37 1.26986 0.00000 0.00002 -0.00015 -0.00013 1.26973 D38 -2.90201 -0.00000 0.00006 -0.00023 -0.00017 -2.90218 D39 -0.98079 -0.00000 -0.00001 -0.00005 -0.00006 -0.98086 D40 1.14413 -0.00000 -0.00004 -0.00005 -0.00008 1.14405 D41 -3.07591 0.00000 -0.00001 -0.00004 -0.00005 -3.07596 D42 -3.08315 -0.00000 0.00000 -0.00010 -0.00009 -3.08324 D43 -0.95822 -0.00001 -0.00002 -0.00009 -0.00012 -0.95834 D44 1.10492 -0.00000 0.00000 -0.00008 -0.00008 1.10484 D45 1.07359 0.00000 -0.00006 0.00002 -0.00003 1.07356 D46 -3.08466 0.00000 -0.00008 0.00003 -0.00005 -3.08472 D47 -1.02152 0.00001 -0.00006 0.00004 -0.00002 -1.02154 D48 0.08557 0.00000 0.00007 0.00001 0.00007 0.08564 D49 -3.06274 0.00000 0.00005 0.00002 0.00007 -3.06266 D50 2.17405 0.00000 0.00005 -0.00001 0.00004 2.17409 D51 -0.97426 0.00000 0.00002 0.00001 0.00004 -0.97422 D52 -2.00607 -0.00000 0.00009 -0.00008 0.00001 -2.00606 D53 1.12881 -0.00000 0.00007 -0.00006 0.00001 1.12882 D54 1.02107 0.00000 -0.00020 -0.00008 -0.00028 1.02080 D55 3.11514 0.00000 -0.00021 -0.00007 -0.00028 3.11485 D56 -1.07297 0.00000 -0.00018 -0.00008 -0.00025 -1.07323 D57 -1.10403 -0.00000 -0.00023 -0.00009 -0.00032 -1.10435 D58 0.99004 -0.00000 -0.00025 -0.00008 -0.00033 0.98971 D59 3.08511 -0.00000 -0.00021 -0.00009 -0.00030 3.08481 D60 3.09709 -0.00000 -0.00019 -0.00010 -0.00028 3.09681 D61 -1.09202 -0.00000 -0.00020 -0.00009 -0.00029 -1.09232 D62 1.00305 -0.00000 -0.00017 -0.00010 -0.00026 1.00279 D63 2.29941 0.00000 0.00032 0.00009 0.00042 2.29982 D64 -0.85213 0.00000 0.00021 0.00013 0.00034 -0.85179 D65 -1.84354 0.00000 0.00032 0.00011 0.00043 -1.84311 D66 1.28811 0.00000 0.00021 0.00015 0.00035 1.28846 D67 0.24728 0.00000 0.00028 0.00010 0.00038 0.24767 D68 -2.90426 -0.00000 0.00017 0.00014 0.00031 -2.90395 D69 -0.01004 0.00000 0.00003 -0.00006 -0.00003 -0.01007 D70 3.13953 0.00000 0.00003 -0.00005 -0.00002 3.13951 D71 3.11471 0.00000 0.00005 -0.00001 0.00003 3.11474 D72 -0.01890 0.00000 0.00005 -0.00001 0.00004 -0.01886 D73 2.95084 -0.00000 0.00006 -0.00022 -0.00017 2.95067 D74 -0.18958 -0.00000 0.00004 -0.00019 -0.00014 -0.18972 D75 -0.19913 -0.00000 0.00005 -0.00023 -0.00017 -0.19931 D76 2.94363 -0.00000 0.00004 -0.00019 -0.00015 2.94348 D77 3.13790 0.00000 0.00000 0.00002 0.00002 3.13792 D78 -0.01736 0.00000 0.00002 -0.00001 0.00001 -0.01735 D79 -0.00485 -0.00000 0.00002 -0.00002 -0.00001 -0.00486 D80 3.12307 -0.00000 0.00003 -0.00004 -0.00001 3.12306 D81 -3.14060 -0.00000 -0.00000 -0.00002 -0.00002 -3.14062 D82 -0.00592 -0.00000 -0.00001 -0.00001 -0.00002 -0.00593 D83 0.00214 -0.00000 -0.00001 0.00002 0.00000 0.00214 D84 3.13682 0.00000 -0.00002 0.00003 0.00001 3.13683 D85 0.00443 0.00000 -0.00001 0.00001 0.00001 0.00443 D86 3.13881 -0.00000 0.00000 -0.00001 -0.00001 3.13881 D87 -3.12368 0.00000 -0.00002 0.00004 0.00002 -3.12366 D88 0.01071 -0.00000 -0.00001 0.00001 0.00000 0.01072 D89 3.13785 -0.00000 0.00001 -0.00002 -0.00001 3.13784 D90 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D91 0.00344 0.00000 -0.00000 0.00000 0.00000 0.00344 D92 -3.13567 0.00000 -0.00001 0.00002 0.00001 -3.13566 D93 -3.14052 0.00000 -0.00001 0.00002 0.00001 -3.14051 D94 0.00360 0.00000 -0.00000 0.00001 0.00000 0.00360 D95 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D96 -3.14048 -0.00000 0.00001 -0.00001 -0.00001 -3.14048 D97 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 -0.00000 0.00001 -0.00002 -0.00000 -3.13369 D99 3.14000 0.00000 0.00000 0.00001 0.00001 3.14001 D100 0.00536 0.00000 0.00001 -0.00001 0.00000 0.00537 D101 3.13376 -0.00000 -0.00001 -0.00000 -0.00001 3.13375 D102 -0.00904 -0.00000 -0.00002 0.00000 -0.00002 -0.00906 D103 -0.00145 -0.00000 0.00001 -0.00002 -0.00001 -0.00146 D104 3.13893 -0.00000 -0.00001 -0.00002 -0.00002 3.13891 D105 0.02866 -0.00000 0.00005 -0.00010 -0.00005 0.02861 D106 -3.13391 -0.00000 -0.00001 0.00002 0.00000 -3.13391 D107 -3.11943 -0.00000 0.00003 -0.00008 -0.00005 -3.11948 D108 0.00118 -0.00000 -0.00004 0.00004 0.00000 0.00118 D109 3.14128 0.00000 0.00001 -0.00000 0.00001 3.14129 D110 -0.00132 0.00000 0.00002 -0.00001 0.00001 -0.00131 D111 0.00090 0.00000 0.00003 -0.00000 0.00002 0.00093 D112 3.14149 0.00000 0.00004 -0.00001 0.00002 3.14151 D113 -3.13825 -0.00000 -0.00002 0.00002 -0.00000 -3.13826 D114 -0.00093 -0.00000 -0.00001 -0.00000 -0.00001 -0.00094 D115 0.00435 -0.00000 -0.00003 0.00002 -0.00000 0.00435 D116 -3.14151 -0.00000 -0.00002 0.00001 -0.00001 -3.14152 D117 -0.00451 -0.00000 0.00000 -0.00001 -0.00001 -0.00451 D118 3.13428 0.00000 0.00000 0.00000 0.00001 3.13429 D119 3.14141 -0.00000 -0.00001 0.00001 0.00000 3.14141 D120 -0.00299 0.00000 -0.00001 0.00002 0.00002 -0.00298 D121 3.12265 0.00000 -0.00004 0.00009 0.00006 3.12271 D122 0.00186 0.00000 0.00003 -0.00002 0.00001 0.00186 D123 -0.01620 0.00000 -0.00004 0.00008 0.00004 -0.01616 D124 -3.13699 -0.00000 0.00003 -0.00003 -0.00001 -3.13700 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001600 0.000006 NO RMS Displacement 0.000320 0.000004 NO Predicted change in Energy=-6.450656D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902599 8.103459 6.707178 2 9 0 -1.697702 11.031018 3.033235 3 9 0 2.321334 9.169145 -0.074002 4 8 0 1.177184 8.315328 4.492709 5 7 0 1.079563 11.286734 4.980755 6 7 0 2.365453 11.070243 5.325132 7 7 0 2.158484 13.025113 4.211809 8 7 0 -0.480644 7.326279 6.511727 9 7 0 3.577349 4.015193 12.028313 10 6 0 2.968303 12.140021 4.843737 11 6 0 0.977103 12.448473 4.315717 12 6 0 0.046773 10.313889 5.240917 13 6 0 0.063366 9.133660 4.239621 14 6 0 -1.258279 8.319371 4.395946 15 6 0 -1.262719 7.089692 3.487172 16 6 0 -1.428061 7.895487 5.824393 17 6 0 -2.170507 7.375031 8.072407 18 6 0 -0.877241 7.027874 7.795476 19 6 0 2.820921 4.525272 11.312846 20 6 0 0.069087 6.385299 8.712421 21 6 0 -0.209538 6.270268 10.078466 22 6 0 0.686259 5.659398 10.933904 23 6 0 1.889911 5.153250 10.432398 24 6 0 2.181623 5.265297 9.070280 25 6 0 1.275895 5.875914 8.223168 26 6 0 0.192833 9.629598 2.812003 27 6 0 1.221379 9.171347 1.995184 28 6 0 1.317865 9.627615 0.693793 29 6 0 0.424404 10.533163 0.153430 30 6 0 -0.603937 11.000315 0.960162 31 6 0 -0.697710 10.542456 2.259050 32 1 0 4.029040 12.289286 4.959687 33 1 0 0.037277 12.824537 3.947273 34 1 0 0.991197 7.853666 5.328343 35 1 0 -2.085251 8.975218 4.125363 36 1 0 -2.727278 7.232536 8.982193 37 1 0 -1.127919 6.671631 10.482390 38 1 0 0.464231 5.577163 11.987783 39 1 0 3.111074 4.873115 8.683867 40 1 0 1.495219 5.957424 7.169179 41 1 0 1.937556 8.464306 2.381889 42 1 0 0.534949 10.864527 -0.868121 43 1 0 -1.328378 11.713589 0.596223 44 1 0 -0.907652 10.831674 5.209516 45 1 0 0.198987 9.921158 6.243371 46 1 0 -0.412461 6.452099 3.721860 47 1 0 -2.178373 6.518409 3.627595 48 1 0 -1.197728 7.387474 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849766 0.000000 3 F 8.626098 5.410559 0.000000 4 O 4.646869 4.215449 4.784656 0.000000 5 N 5.382508 3.401680 5.619319 3.012802 0.000000 6 N 6.201954 4.665143 5.724227 3.113594 1.348694 7 N 7.487596 4.498402 5.767425 4.819121 2.185705 8 N 2.551093 5.225536 7.390471 2.793393 4.523641 9 N 9.328351 12.568190 13.213888 9.002071 10.429877 10 C 7.364356 5.126345 5.781768 4.237878 2.077068 11 C 6.296850 3.287632 5.641860 4.141769 1.342539 12 C 3.966701 2.903675 5.893423 2.414931 1.442487 13 C 3.993382 2.855993 4.868986 1.405102 2.493524 14 C 2.844679 3.066448 5.789317 2.437388 3.822663 15 C 3.753048 3.991156 5.463655 2.909710 5.033114 16 C 1.731134 4.206522 7.104311 2.955833 4.301217 17 C 1.711847 6.243640 9.474147 4.990534 5.951697 18 C 2.538377 6.275131 8.760400 4.097130 5.467141 19 C 8.171553 11.458387 12.307536 7.973748 9.425766 20 C 3.975424 7.547013 9.488079 4.770625 6.242633 21 C 4.688151 8.632188 10.857321 6.107860 7.267282 22 C 6.059583 9.846733 11.669010 6.984552 8.201316 23 C 6.749012 10.107757 11.256020 6.766582 8.246012 24 C 6.284006 9.205358 9.943713 5.591578 7.361824 25 C 4.971922 7.896379 8.987845 4.458342 6.311004 26 C 5.204151 2.363693 3.615462 2.349686 2.869821 27 C 6.352201 3.613441 2.343382 2.640521 3.661776 28 C 7.503077 4.066470 1.344118 4.021647 4.602988 29 C 7.741061 3.611713 2.347470 4.931005 4.929520 30 C 6.834018 2.344119 3.602761 4.781258 4.368223 31 C 5.531372 1.355743 4.055089 3.669409 3.334716 32 H 8.283870 6.171713 6.163568 4.913604 3.115280 33 H 6.208745 2.657504 5.894868 4.682933 2.125861 34 H 4.138264 4.753238 5.717087 0.972629 3.451751 35 H 2.844958 2.359927 6.090178 3.348714 4.011341 36 H 2.442323 7.132924 10.547683 6.047540 6.851283 37 H 4.410426 8.649788 11.382985 6.625068 7.512666 38 H 6.752963 10.705252 12.721550 8.011366 9.059596 39 H 7.106806 9.642289 9.786717 5.758000 7.679491 40 H 4.915254 7.283003 7.966260 3.581110 5.776116 41 H 6.501187 4.497484 2.583696 2.248537 3.931458 42 H 8.765009 4.498114 2.587686 5.970710 5.889330 43 H 7.270143 2.557602 4.499310 5.745313 5.020409 44 H 3.696749 2.323815 6.411390 3.345497 2.051448 45 H 3.624773 3.890269 6.706645 2.569120 2.057769 46 H 4.223731 4.805471 5.409671 2.567645 5.213891 47 H 3.538463 4.576893 6.401217 3.903473 5.931452 48 H 4.648579 3.724878 4.678611 3.271960 5.180209 6 7 8 9 10 6 N 0.000000 7 N 2.259168 0.000000 8 N 4.850313 6.688147 0.000000 9 N 9.806889 12.012059 7.606795 0.000000 10 C 1.318937 1.355923 6.152197 10.862868 0.000000 11 C 2.201353 1.318700 5.760586 11.720309 2.082985 12 C 2.440377 3.587356 3.289215 9.909959 3.468119 13 C 3.198170 4.419694 2.953817 9.960447 4.223958 14 C 4.643503 5.818263 2.463224 10.008110 5.715058 15 C 5.690915 6.889045 3.132977 10.287366 6.726637 16 C 4.971829 6.463497 1.301546 8.865632 6.189166 17 C 6.463516 8.097394 2.300812 7.744388 7.716010 18 C 5.740942 7.617425 1.376353 6.843721 7.045213 19 C 8.882388 11.095532 6.465038 1.159421 9.992772 20 C 6.220589 8.289042 2.455749 5.377773 7.515916 21 C 7.229421 9.254897 3.729650 4.819520 8.482633 22 C 7.972155 10.080067 4.867834 3.501363 9.181303 23 C 7.830780 10.036637 5.070824 2.586419 9.011716 24 C 6.910667 9.155327 4.228653 3.501539 8.108289 25 C 6.047049 8.245060 2.849215 4.820591 7.315999 26 C 3.620988 4.165664 4.409853 11.310034 4.258334 27 C 4.000408 4.543468 5.167234 11.523897 4.469790 28 C 4.962652 4.962466 6.509925 12.848186 5.124272 29 C 5.550012 5.068263 7.178520 13.908194 5.572468 30 C 5.279690 4.722709 6.658348 13.739689 5.398332 31 C 4.366049 4.258485 5.336307 12.502792 4.761563 32 H 2.094550 2.144701 6.883132 10.891746 1.077445 33 H 3.224352 2.147028 6.088965 12.467553 3.140562 34 H 3.497850 5.417847 1.960828 8.143197 4.745169 35 H 5.063333 5.866720 3.314890 10.914372 6.005868 36 H 7.351055 8.954394 3.340563 7.705742 8.581951 37 H 7.625533 9.512484 4.075991 5.620150 8.858709 38 H 8.841917 10.899918 5.825752 3.483231 10.018926 39 H 7.088120 9.346753 4.861753 3.484073 8.220395 40 H 5.504429 7.690135 2.491996 5.631937 6.767730 41 H 3.954325 4.919185 4.919182 10.748816 4.542469 42 H 6.461381 5.754102 8.246986 14.916018 6.338251 43 H 6.034970 5.191412 7.413523 14.629564 6.056789 44 H 3.283824 3.899716 3.763758 10.633703 4.107140 45 H 2.618613 4.195403 2.695794 8.930807 3.814636 46 H 5.622681 7.074908 2.924414 9.531750 6.711232 47 H 6.651855 7.841354 3.442841 10.486491 7.718148 48 H 5.879657 6.795488 4.132679 11.227969 6.760911 11 12 13 14 15 11 C 0.000000 12 C 2.505586 0.000000 13 C 3.439286 1.547839 0.000000 14 C 4.696047 2.528881 1.560209 0.000000 15 C 5.866842 3.896901 2.549998 1.529052 0.000000 16 C 5.365688 2.892101 2.503783 1.499655 2.477750 17 C 7.054076 4.644411 4.772129 3.903883 4.682935 18 C 6.703001 4.263504 4.238300 3.656495 4.325956 19 C 10.730172 8.835853 8.880983 8.881360 9.192036 20 C 7.544374 5.242677 5.249711 4.912687 5.438116 21 C 8.531566 6.310186 6.508887 6.131045 6.725013 22 C 9.485596 7.381282 7.567821 7.321309 7.829308 23 C 9.563853 7.548565 7.584881 7.508274 7.869247 24 C 8.697974 6.686545 6.541140 6.558177 6.809038 25 C 7.652189 5.486364 5.286945 5.200015 5.508855 26 C 3.289725 2.527688 1.516842 2.516207 3.004265 27 C 4.022947 3.635915 2.525848 3.555028 3.567920 28 C 4.603444 4.771056 3.793501 4.696164 4.572027 29 C 4.615033 5.106193 4.334272 5.072597 5.081113 30 C 3.982034 4.384001 3.832041 4.406840 4.702419 31 C 3.266157 3.081887 2.546881 3.134114 3.707978 32 H 3.123197 4.454182 5.118891 6.635795 7.563517 33 H 1.077241 2.824351 3.702529 4.709171 5.898316 34 H 4.705089 2.636717 1.919524 2.479191 3.008938 35 H 4.634410 2.753548 2.157479 1.089602 2.153847 36 H 7.918614 5.584554 5.821852 4.936885 5.688637 37 H 8.708093 6.489914 6.815638 6.306888 7.008996 38 H 10.312058 8.254153 8.534833 8.253650 8.805140 39 H 9.001145 7.130629 6.869650 7.025254 7.144852 40 H 7.109459 4.979455 4.552032 4.566330 4.737660 41 H 4.531639 3.894876 2.722461 3.780317 3.654172 42 H 5.438434 6.153199 5.413624 6.115872 6.037348 43 H 4.437334 5.042160 4.676252 5.095442 5.453652 44 H 2.639171 1.086285 2.183305 2.663926 4.134606 45 H 3.272406 1.087346 2.157211 2.846458 4.213124 46 H 6.183855 4.175147 2.772230 2.157894 1.088367 47 H 6.752496 4.686123 3.498501 2.163424 1.088350 48 H 5.818392 4.236215 2.805399 2.165465 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423977 0.000000 18 C 2.222909 1.367387 0.000000 19 C 7.715912 6.598175 5.684303 0.000000 20 C 3.586478 2.530804 1.466024 4.218352 0.000000 21 C 4.714156 3.014992 2.496365 3.708420 1.398908 22 C 5.964691 4.392342 3.763905 2.446757 2.417192 23 C 6.305752 5.195465 4.257311 1.426998 2.791355 24 C 5.521186 4.938397 3.753458 2.446516 2.417701 25 C 4.140553 3.761352 2.479098 3.709103 1.398294 26 C 3.835223 6.191954 5.722677 10.257939 6.734666 27 C 4.828063 7.187786 6.530089 10.533915 7.362819 28 C 6.071526 8.466806 7.874709 11.876756 8.739018 29 C 6.522943 8.911653 8.507773 12.898473 9.517739 30 C 5.829227 8.135161 7.910531 12.682030 9.047035 31 C 4.500170 6.782097 6.560224 11.426219 7.714657 32 H 7.059259 8.501371 7.732771 10.104558 8.038738 33 H 5.474151 7.182489 7.017572 11.440198 8.010707 34 H 2.469944 4.213709 3.203082 7.088044 3.802416 35 H 2.117645 4.259932 4.326796 9.774070 5.691217 36 H 3.478386 1.076109 2.207447 6.598767 2.934322 37 H 4.825437 2.718415 2.721995 4.570541 2.155830 38 H 6.851479 5.050182 4.634603 2.667584 3.396648 39 H 6.157521 5.876101 4.619402 2.667717 3.397234 40 H 3.756341 4.032738 2.677064 4.580231 2.144417 41 H 4.847862 7.102443 6.268440 9.800934 6.920194 42 H 7.580129 9.971415 9.579776 13.920768 10.586184 43 H 6.474690 8.684791 8.601668 13.554873 9.808988 44 H 3.044682 4.662545 4.599675 9.535386 5.744093 45 H 2.631761 3.929712 3.455197 7.854279 4.314554 46 H 2.745079 4.782237 4.140276 8.472926 5.014185 47 H 2.699118 4.526613 4.395877 9.382357 5.560958 48 H 3.427884 5.713644 5.374907 10.150378 6.474944 21 22 23 24 25 21 C 0.000000 22 C 1.381082 0.000000 23 C 2.404305 1.398740 0.000000 24 C 2.782815 2.421678 1.397504 0.000000 25 C 2.409182 2.782559 2.404153 1.382314 0.000000 26 C 8.015516 9.053797 8.999344 7.884697 6.674120 27 C 8.706505 9.618776 9.369024 8.138567 7.046321 28 C 10.083492 11.000251 10.732548 9.483745 8.412402 29 C 10.820374 11.833882 11.693945 10.504686 9.356051 30 C 10.279706 11.387077 11.407484 10.316190 9.085401 31 C 8.923742 10.050508 10.126349 9.084703 7.825755 32 H 8.966383 9.529999 9.243887 8.345438 7.704639 33 H 8.978357 10.028629 10.214585 9.380060 8.252322 34 H 5.149037 6.027446 5.843912 4.703069 3.517466 35 H 6.802536 8.064252 8.377830 7.511453 6.139625 36 H 2.909775 4.235112 5.267348 5.289149 4.294408 37 H 1.080588 2.125963 3.378650 3.863276 3.393460 38 H 2.140058 1.080149 2.152090 3.399783 3.862690 39 H 3.863083 3.400093 2.151064 1.080278 2.141431 40 H 3.386446 3.862174 3.383944 2.136439 1.079648 41 H 8.286201 9.086815 8.704945 7.418072 6.423248 42 H 11.894926 12.899770 12.734062 11.525395 10.396481 43 H 10.990654 12.148236 12.253398 11.212056 9.951431 44 H 6.708238 7.877919 8.206665 7.445379 6.197543 45 H 5.310729 6.356188 6.568114 5.796490 4.630694 46 H 6.362443 7.338197 7.212437 6.061631 4.841933 47 H 6.749195 7.894692 8.044871 7.085385 5.784814 48 H 7.780571 8.868188 8.852604 7.736611 6.467091 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398440 1.382428 0.000000 29 C 2.817457 2.425236 1.382130 0.000000 30 C 2.437831 2.783553 2.376674 1.387996 0.000000 31 C 1.390012 2.373282 2.710998 2.385972 1.380412 32 H 5.138382 5.137391 5.712514 6.259192 6.254768 33 H 3.394211 4.307963 4.737653 4.448990 3.558339 34 H 3.181712 3.591548 4.973194 5.854971 5.614878 35 H 2.709759 3.938265 4.876730 4.949931 4.039036 36 H 7.234929 8.256462 9.528754 9.938526 9.113601 37 H 8.326392 9.154258 10.513626 11.135913 10.473055 38 H 10.034482 10.646288 12.028676 12.830255 12.335314 39 H 8.100559 8.172161 9.469009 10.584077 10.535630 40 H 5.845174 6.097090 7.445292 8.444215 8.269770 41 H 2.141720 1.078127 2.141721 3.396443 3.861584 42 H 3.896846 3.396552 2.140675 1.079624 2.158268 43 H 3.400997 3.862815 3.370966 2.159101 1.079827 44 H 2.898986 4.197783 5.176334 5.237126 4.263530 45 H 3.443738 4.433350 5.668850 6.124765 5.451748 46 H 3.360167 3.611807 4.716685 5.485355 5.324463 47 H 3.995911 4.610982 5.522502 5.912911 5.448075 48 H 2.664120 3.038766 3.795175 4.214869 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717257 0.000000 33 H 2.932268 4.152789 0.000000 34 H 4.416171 5.388796 5.246606 0.000000 35 H 2.804395 7.004549 4.399329 3.488492 0.000000 36 H 7.763722 9.348750 8.016462 5.250093 5.199801 37 H 9.098994 9.415547 9.051171 5.696671 6.828967 38 H 10.984193 10.351550 10.833121 7.057499 8.936682 39 H 9.376915 8.349357 9.752367 4.963578 8.037972 40 H 7.066883 7.169002 7.724216 2.690437 5.584950 41 H 3.358337 5.064566 5.007305 3.154373 4.414036 42 H 3.376741 6.942763 5.222771 6.904319 5.947254 43 H 2.129386 6.933482 3.785334 6.532411 4.530603 44 H 2.972032 5.153444 2.541191 3.533875 2.451235 45 H 4.130967 4.682434 3.705108 2.395703 3.255534 46 H 4.353413 7.438542 6.392265 2.552535 3.054042 47 H 4.500915 8.579596 6.691678 3.836878 2.508457 48 H 3.199605 7.595040 5.775132 3.652201 2.478241 36 37 38 39 40 36 H 0.000000 37 H 2.263439 0.000000 38 H 4.686103 2.449287 0.000000 39 H 6.304143 4.943522 4.291541 0.000000 40 H 4.768900 4.285827 4.942315 2.465967 0.000000 41 H 8.175693 8.844713 10.138022 7.347702 5.422017 42 H 10.993734 12.213911 13.900917 11.566067 9.465726 43 H 9.610476 11.099452 13.062802 11.485242 9.182041 44 H 5.522493 6.719946 8.685439 7.982837 5.776883 45 H 4.826268 5.503580 7.206866 6.318149 4.271829 46 H 5.799876 6.801827 8.358205 6.287289 3.970889 47 H 5.429825 6.936509 8.818279 7.500075 5.133498 48 H 6.718265 8.072300 9.856854 7.990384 5.625067 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940927 2.517379 0.000000 44 H 4.657802 6.246587 4.715640 0.000000 45 H 4.478402 7.181652 6.118491 1.767072 0.000000 46 H 3.371510 6.437006 6.188036 4.651775 4.332003 47 H 4.720081 6.816328 6.074669 4.766703 4.906406 48 H 3.315601 5.103946 4.705311 4.427721 4.776954 46 47 48 46 H 0.000000 47 H 1.769669 0.000000 48 H 1.768929 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389018 0.0704164 0.0657459 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6666456351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6267931427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000390 -0.000141 0.000099 Rot= 1.000000 0.000003 0.000003 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2895 2722. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990355 A.U. after 6 cycles NFock= 6 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 0.000000365 0.000003249 0.000001206 2 9 0.000003433 0.000005370 0.000001714 3 9 -0.000006308 -0.000000886 0.000001458 4 8 -0.000006988 -0.000000866 -0.000001442 5 7 0.000010183 -0.000009344 -0.000002355 6 7 0.000002279 -0.000002134 0.000001009 7 7 0.000004037 -0.000003919 -0.000003029 8 7 0.000003830 0.000000489 0.000002845 9 7 -0.000001922 -0.000008443 -0.000002425 10 6 0.000004787 -0.000004929 -0.000001014 11 6 0.000007805 0.000006235 0.000004630 12 6 0.000005453 0.000005334 0.000003207 13 6 0.000006109 -0.000008248 0.000003666 14 6 -0.000000458 0.000003981 0.000002982 15 6 -0.000004475 0.000001415 -0.000002262 16 6 -0.000004859 0.000008037 0.000001379 17 6 0.000001535 0.000005342 0.000003456 18 6 -0.000003683 0.000000749 -0.000002241 19 6 -0.000006624 -0.000004181 -0.000003948 20 6 -0.000001653 -0.000000565 -0.000000201 21 6 -0.000000889 0.000000517 0.000000986 22 6 -0.000002715 -0.000001534 0.000000448 23 6 -0.000000570 -0.000004796 -0.000002769 24 6 -0.000002833 -0.000004166 -0.000002520 25 6 -0.000002513 -0.000003134 -0.000001665 26 6 -0.000001676 0.000003230 -0.000001636 27 6 -0.000002675 0.000000293 -0.000001053 28 6 0.000004573 -0.000003322 -0.000006204 29 6 -0.000001773 0.000002012 0.000003170 30 6 0.000000850 0.000003304 0.000000928 31 6 0.000001910 0.000000096 -0.000000580 32 1 0.000006448 -0.000007868 -0.000002013 33 1 0.000005878 0.000000167 0.000000080 34 1 -0.000001684 -0.000000220 0.000000314 35 1 0.000001319 0.000005101 0.000001198 36 1 -0.000000442 0.000005202 0.000001811 37 1 0.000000038 0.000001495 0.000000182 38 1 -0.000000879 -0.000001693 -0.000001004 39 1 -0.000004583 -0.000005991 -0.000002876 40 1 -0.000003657 -0.000002820 -0.000001445 41 1 -0.000002691 -0.000002413 -0.000000866 42 1 0.000000040 0.000001126 -0.000000150 43 1 0.000002904 0.000004091 0.000001546 44 1 0.000005096 0.000001287 0.000001243 45 1 0.000001493 0.000001510 0.000001288 46 1 -0.000004537 0.000002198 0.000000274 47 1 -0.000004489 0.000005548 0.000001749 48 1 -0.000004789 0.000004089 0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010183 RMS 0.000003597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006067 RMS 0.000001239 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= -7.77D-09 DEPred=-6.45D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.46D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00263 0.00356 0.00548 0.00790 Eigenvalues --- 0.01039 0.01197 0.01359 0.01677 0.01749 Eigenvalues --- 0.01846 0.01897 0.01933 0.02116 0.02122 Eigenvalues --- 0.02183 0.02192 0.02225 0.02228 0.02237 Eigenvalues --- 0.02246 0.02256 0.02262 0.02268 0.02282 Eigenvalues --- 0.02297 0.02303 0.02314 0.02318 0.02359 Eigenvalues --- 0.02446 0.02511 0.02620 0.02817 0.03783 Eigenvalues --- 0.04310 0.04650 0.04995 0.05367 0.05484 Eigenvalues --- 0.05625 0.05699 0.05937 0.06406 0.07173 Eigenvalues --- 0.07592 0.08137 0.08319 0.09622 0.12738 Eigenvalues --- 0.15432 0.15670 0.15862 0.15975 0.15982 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16028 0.16126 0.16161 0.16248 0.16926 Eigenvalues --- 0.19113 0.19444 0.20838 0.22018 0.22306 Eigenvalues --- 0.22536 0.22948 0.23179 0.23564 0.23840 Eigenvalues --- 0.23952 0.24545 0.24756 0.24989 0.25018 Eigenvalues --- 0.25042 0.25341 0.25749 0.25847 0.27023 Eigenvalues --- 0.29433 0.29831 0.30452 0.30967 0.31340 Eigenvalues --- 0.33489 0.34205 0.34654 0.34944 0.35007 Eigenvalues --- 0.35051 0.35123 0.35332 0.35832 0.35948 Eigenvalues --- 0.35964 0.35995 0.36029 0.36031 0.36175 Eigenvalues --- 0.36343 0.36455 0.36503 0.36753 0.38307 Eigenvalues --- 0.39200 0.40394 0.41287 0.42176 0.42925 Eigenvalues --- 0.43498 0.44121 0.46099 0.46162 0.46843 Eigenvalues --- 0.47246 0.47474 0.47669 0.47862 0.48295 Eigenvalues --- 0.48856 0.49426 0.50071 0.52270 0.52959 Eigenvalues --- 0.53491 0.53860 0.54569 0.56438 0.60216 Eigenvalues --- 0.64424 0.67643 1.28712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.62540261D-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: 1.18379 -0.10905 -0.07474 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011915 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 3.27137 -0.00000 0.00000 -0.00001 -0.00001 3.27136 R2 3.23492 -0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56198 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54002 -0.00000 -0.00000 -0.00001 -0.00001 2.54000 R5 2.65526 -0.00001 0.00000 -0.00001 -0.00001 2.65525 R6 1.83800 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54866 -0.00000 0.00000 -0.00001 -0.00001 2.54866 R8 2.53703 0.00000 0.00000 0.00001 0.00001 2.53704 R9 2.72591 -0.00000 -0.00001 -0.00001 -0.00001 2.72589 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56232 0.00000 -0.00000 0.00000 -0.00000 2.56232 R12 2.49198 -0.00000 -0.00000 -0.00001 -0.00001 2.49197 R13 2.45957 0.00000 -0.00000 0.00001 0.00001 2.45957 R14 2.60093 -0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 -0.00000 0.00000 0.00000 2.19099 R16 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92499 0.00000 -0.00000 0.00001 0.00001 2.92500 R19 2.05278 -0.00000 -0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94837 -0.00000 -0.00001 -0.00001 -0.00002 2.94835 R22 2.86642 0.00001 0.00000 0.00002 0.00002 2.86644 R23 2.88949 0.00000 0.00001 0.00000 0.00001 2.88950 R24 2.83394 -0.00000 0.00001 -0.00000 0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 -0.00000 -0.00000 2.05905 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69664 -0.00000 -0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64240 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R37 2.64323 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04119 -0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61241 0.00000 0.00000 0.00000 0.00001 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61185 0.00000 -0.00000 0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 0.00000 2.62293 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 -0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85418 -0.00000 -0.00001 -0.00000 -0.00001 1.85417 A3 1.91575 0.00000 -0.00000 0.00000 0.00000 1.91575 A4 2.12743 0.00000 0.00000 0.00001 0.00002 2.12744 A5 2.23737 -0.00001 -0.00000 -0.00001 -0.00001 2.23736 A6 1.78482 -0.00000 0.00000 -0.00001 -0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 0.00000 1.78533 A8 1.95803 -0.00000 0.00000 -0.00001 -0.00000 1.95802 A9 2.01149 0.00000 -0.00000 0.00001 0.00000 2.01149 A10 2.12125 -0.00000 -0.00000 -0.00001 -0.00001 2.12124 A11 2.15042 0.00000 0.00001 0.00000 0.00001 2.15043 A12 1.92735 0.00000 -0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 -0.00000 0.00001 -0.00000 0.00001 2.13898 A14 2.21678 0.00000 -0.00001 0.00000 -0.00001 2.21678 A15 1.97132 0.00000 -0.00000 0.00001 0.00001 1.97132 A16 1.87799 -0.00000 0.00000 -0.00001 -0.00001 1.87798 A17 1.88561 0.00000 0.00001 0.00001 0.00002 1.88563 A18 1.93282 -0.00000 -0.00000 -0.00001 -0.00001 1.93281 A19 1.89599 0.00000 -0.00000 0.00001 0.00000 1.89599 A20 1.89843 -0.00000 0.00000 -0.00001 -0.00001 1.89842 A21 1.91353 0.00000 -0.00000 0.00001 0.00000 1.91353 A22 1.92781 -0.00000 0.00001 -0.00001 0.00000 1.92782 A23 1.86741 0.00000 -0.00001 0.00002 0.00001 1.86742 A24 1.90081 0.00000 0.00000 -0.00001 -0.00001 1.90081 A25 1.93956 -0.00000 -0.00000 0.00000 -0.00000 1.93956 A26 1.91478 -0.00000 0.00000 -0.00001 -0.00001 1.91477 A27 1.94189 -0.00000 0.00000 -0.00001 -0.00001 1.94189 A28 1.91650 0.00000 0.00002 -0.00000 0.00002 1.91652 A29 1.87957 -0.00000 0.00000 -0.00001 -0.00001 1.87956 A30 1.91609 0.00000 -0.00001 0.00001 -0.00000 1.91609 A31 1.91163 0.00000 -0.00000 -0.00000 -0.00001 1.91162 A32 1.89732 -0.00000 -0.00000 0.00001 0.00001 1.89732 A33 1.91846 -0.00000 -0.00001 -0.00000 -0.00001 1.91844 A34 1.92612 -0.00000 0.00000 -0.00000 0.00000 1.92612 A35 1.92878 -0.00000 0.00001 -0.00000 0.00000 1.92878 A36 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A37 1.89719 0.00000 -0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00001 1.89409 A39 1.98588 0.00000 -0.00000 0.00000 -0.00000 1.98588 A40 2.15102 0.00000 0.00000 0.00001 0.00001 2.15103 A41 2.14625 -0.00000 0.00000 -0.00001 -0.00001 2.14624 A42 1.92943 -0.00000 -0.00000 -0.00001 -0.00001 1.92942 A43 2.10520 -0.00000 0.00000 -0.00000 0.00000 2.10520 A44 2.24843 0.00000 0.00000 0.00000 0.00001 2.24844 A45 1.98929 0.00000 -0.00000 0.00001 0.00001 1.98930 A46 2.08565 -0.00000 0.00000 -0.00001 -0.00000 2.08565 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 -0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00001 0.00001 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 -0.00000 -0.00000 -0.00000 2.09873 A53 2.07603 0.00000 -0.00000 0.00001 0.00001 2.07604 A54 2.08993 -0.00000 -0.00000 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-0.00094 D115 0.00435 -0.00000 -0.00000 -0.00001 -0.00001 0.00433 D116 -3.14152 -0.00000 -0.00000 -0.00001 -0.00001 -3.14153 D117 -0.00451 0.00000 -0.00000 0.00001 0.00001 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 0.00000 3.13429 D119 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12271 -0.00000 0.00001 -0.00002 -0.00001 3.12269 D122 0.00186 0.00000 0.00000 0.00001 0.00001 0.00188 D123 -0.01616 -0.00000 0.00000 -0.00001 -0.00001 -0.01617 D124 -3.13700 0.00000 0.00000 0.00002 0.00002 -3.13698 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000693 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-1.975372D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902613 8.103393 6.707191 2 9 0 -1.697603 11.031078 3.033233 3 9 0 2.321351 9.168997 -0.073986 4 8 0 1.177215 8.315335 4.492781 5 7 0 1.079549 11.286827 4.980692 6 7 0 2.365481 11.070418 5.324951 7 7 0 2.158280 13.025286 4.211665 8 7 0 -0.480616 7.326334 6.511783 9 7 0 3.577304 4.015053 12.028286 10 6 0 2.968219 12.140231 4.843490 11 6 0 0.976942 12.448597 4.315722 12 6 0 0.046832 10.313936 5.240938 13 6 0 0.063418 9.133679 4.239666 14 6 0 -1.258238 8.319426 4.396000 15 6 0 -1.262709 7.089748 3.487214 16 6 0 -1.428039 7.895531 5.824444 17 6 0 -2.170524 7.374964 8.072423 18 6 0 -0.877245 7.027851 7.795503 19 6 0 2.820875 4.525163 11.312841 20 6 0 0.069074 6.385251 8.712438 21 6 0 -0.209536 6.270251 10.078489 22 6 0 0.686248 5.659358 10.933920 23 6 0 1.889876 5.153159 10.432399 24 6 0 2.181570 5.265173 9.070273 25 6 0 1.275852 5.875809 8.223168 26 6 0 0.192885 9.629586 2.812026 27 6 0 1.221408 9.171283 1.995208 28 6 0 1.317907 9.627516 0.693803 29 6 0 0.424477 10.533090 0.153433 30 6 0 -0.603849 11.000290 0.960158 31 6 0 -0.697636 10.542455 2.259052 32 1 0 4.028962 12.289543 4.959320 33 1 0 0.037055 12.824623 3.947394 34 1 0 0.991204 7.853705 5.328429 35 1 0 -2.085190 8.975295 4.125413 36 1 0 -2.727316 7.232416 8.982189 37 1 0 -1.127897 6.671658 10.482417 38 1 0 0.464236 5.577147 11.987805 39 1 0 3.111000 4.872947 8.683852 40 1 0 1.495159 5.957291 7.169172 41 1 0 1.937563 8.464229 2.381933 42 1 0 0.535033 10.864436 -0.868123 43 1 0 -1.328262 11.713585 0.596207 44 1 0 -0.907618 10.831674 5.209566 45 1 0 0.199101 9.921236 6.243396 46 1 0 -0.412386 6.452209 3.721817 47 1 0 -2.178314 6.518413 3.627733 48 1 0 -1.197842 7.387539 2.442233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849882 0.000000 3 F 8.626104 5.410559 0.000000 4 O 4.646883 4.215462 4.784678 0.000000 5 N 5.382626 3.401555 5.619345 3.012866 0.000000 6 N 6.202148 4.664994 5.724149 3.113675 1.348691 7 N 7.487678 4.498156 5.767526 4.819248 2.185704 8 N 2.551093 5.225561 7.390452 2.793366 4.523700 9 N 9.328339 12.568223 13.213840 9.002038 10.430056 10 C 7.364517 5.126124 5.781716 4.237986 2.077064 11 C 6.296893 3.287450 5.642052 4.141897 1.342543 12 C 3.966815 2.903671 5.893449 2.414935 1.442481 13 C 3.993433 2.856011 4.868994 1.405097 2.493530 14 C 2.844686 3.066469 5.789301 2.437379 3.822641 15 C 3.753000 3.991154 5.463599 2.909718 5.033102 16 C 1.731131 4.206564 7.104303 2.955827 4.301256 17 C 1.711848 6.243738 9.474148 4.990540 5.951845 18 C 2.538371 6.275192 8.760387 4.097120 5.467274 19 C 8.171540 11.458424 12.307500 7.973722 9.425945 20 C 3.975418 7.547067 9.488058 4.770609 6.242791 21 C 4.688147 8.632233 10.857296 6.107830 7.267415 22 C 6.059577 9.846775 11.668981 6.984521 8.201465 23 C 6.749000 10.107798 11.255987 6.766558 8.246188 24 C 6.283993 9.205406 9.943685 5.591570 7.362028 25 C 4.971909 7.896433 8.987821 4.458341 6.311205 26 C 5.204199 2.363696 3.615463 2.349702 2.869796 27 C 6.352221 3.613442 2.343383 2.640543 3.661798 28 C 7.503104 4.066475 1.344113 4.021672 4.602993 29 C 7.741104 3.611712 2.347467 4.931023 4.929469 30 C 6.834084 2.344117 3.602760 4.781275 4.368137 31 C 5.531445 1.355745 4.055087 3.669424 3.334637 32 H 8.284059 6.171474 6.163434 4.913700 3.115274 33 H 6.208715 2.657355 5.895177 4.683065 2.125868 34 H 4.138252 4.753242 5.717113 0.972631 3.451819 35 H 2.844991 2.359941 6.090162 3.348700 4.011266 36 H 2.442325 7.133037 10.547687 6.047550 6.851456 37 H 4.410421 8.649823 11.382954 6.625024 7.512761 38 H 6.752960 10.705292 12.721520 8.011329 9.059729 39 H 7.106793 9.642340 9.786691 5.758006 7.679716 40 H 4.915239 7.283065 7.966241 3.581135 5.776342 41 H 6.501181 4.497481 2.583704 2.248550 3.931513 42 H 8.765053 4.498113 2.587682 5.970729 5.889274 43 H 7.270226 2.557602 4.499306 5.745329 5.020297 44 H 3.696809 2.323847 6.411448 3.345485 2.051435 45 H 3.624953 3.890293 6.706648 2.569101 2.057778 46 H 4.223753 4.805410 5.409471 2.567577 5.213844 47 H 3.538337 4.576970 6.401195 3.903436 5.931437 48 H 4.648500 3.724838 4.678640 3.272071 5.180225 6 7 8 9 10 6 N 0.000000 7 N 2.259169 0.000000 8 N 4.850464 6.688226 0.000000 9 N 9.807211 12.012389 7.606780 0.000000 10 C 1.318938 1.355922 6.152338 10.863278 0.000000 11 C 2.201354 1.318696 5.760619 11.720503 2.082982 12 C 2.440381 3.587344 3.289226 9.910008 3.468115 13 C 3.198171 4.419710 2.953808 9.960438 4.223959 14 C 4.643517 5.818221 2.463223 10.008091 5.715045 15 C 5.690938 6.889021 3.132995 10.287342 6.726635 16 C 4.971941 6.463523 1.301550 8.865621 6.189252 17 C 6.463770 8.097539 2.300816 7.744378 7.716247 18 C 5.741189 7.617581 1.376352 6.843713 7.045453 19 C 8.882712 11.095847 6.465026 1.159422 9.993172 20 C 6.220880 8.289259 2.455744 5.377766 7.516223 21 C 7.229692 9.255089 3.729637 4.819522 8.482925 22 C 7.972448 10.080302 4.867821 3.501368 9.181637 23 C 7.831103 10.036930 5.070813 2.586418 9.012098 24 C 6.911016 9.155653 4.228652 3.501530 8.108696 25 C 6.047389 8.245354 2.849217 4.820583 7.316373 26 C 3.620906 4.165638 4.409850 11.310028 4.258246 27 C 4.000351 4.543539 5.167220 11.523871 4.469755 28 C 4.962551 4.962501 6.509917 12.848157 5.124175 29 C 5.549849 5.068171 7.178516 13.908173 5.572267 30 C 5.279513 4.722527 6.658353 13.739688 5.398092 31 C 4.365910 4.258334 5.336314 12.502801 4.761376 32 H 2.094545 2.144704 6.883304 10.892266 1.077445 33 H 3.224355 2.147022 6.088945 12.467667 3.140558 34 H 3.497985 5.417978 1.960790 8.143172 4.745321 35 H 5.063290 5.866592 3.314890 10.914360 6.005780 36 H 7.351342 8.954569 3.340567 7.705736 8.582226 37 H 7.625761 9.512617 4.075967 5.620158 8.858947 38 H 8.842193 10.900134 5.825737 3.483241 10.019244 39 H 7.088488 9.347126 4.861758 3.484059 8.220838 40 H 5.504787 7.690457 2.492012 5.631928 6.768120 41 H 3.954326 4.919336 4.919152 10.748770 4.542522 42 H 6.461203 5.753994 8.246983 14.915993 6.338026 43 H 6.034768 5.191153 7.413536 14.629573 6.056500 44 H 3.283823 3.899677 3.763709 10.633710 4.107122 45 H 2.618657 4.195407 2.695842 8.930857 3.814668 46 H 5.622672 7.074858 2.924493 9.531778 6.711202 47 H 6.651870 7.841328 3.442770 10.486336 7.718141 48 H 5.879706 6.795487 4.132723 11.228006 6.760931 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439330 1.547846 0.000000 14 C 4.696012 2.528872 1.560199 0.000000 15 C 5.866832 3.896900 2.549990 1.529058 0.000000 16 C 5.365686 2.892128 2.503792 1.499657 2.477754 17 C 7.054155 4.644516 4.772170 3.903891 4.682907 18 C 6.703087 4.263575 4.238317 3.656493 4.325941 19 C 10.730358 8.835905 8.880979 8.881345 9.192018 20 C 7.544502 5.242745 5.249722 4.912680 5.438099 21 C 8.531657 6.310231 6.508885 6.131034 6.725002 22 C 9.485716 7.381328 7.567817 7.321297 7.829296 23 C 9.564026 7.548622 7.584881 7.508261 7.869229 24 C 8.698188 6.686623 6.541152 6.558169 6.809015 25 C 7.652387 5.486452 5.286965 5.200009 5.508829 26 C 3.289782 2.527702 1.516853 2.516198 3.004233 27 C 4.023100 3.635938 2.525855 3.555011 3.567872 28 C 4.603591 4.771084 3.793516 4.696157 4.571979 29 C 4.615088 5.106207 4.334284 5.072594 5.081072 30 C 3.981997 4.384009 3.832056 4.406843 4.702387 31 C 3.266111 3.081898 2.546897 3.134115 3.707947 32 H 3.123195 4.454177 5.118879 6.635785 7.563514 33 H 1.077241 2.824341 3.702593 4.709122 5.898300 34 H 4.705190 2.636708 1.919512 2.479175 3.008958 35 H 4.634295 2.753520 2.157465 1.089601 2.153847 36 H 7.918711 5.584677 5.821900 4.936893 5.688600 37 H 8.708128 6.489936 6.815623 6.306869 7.008982 38 H 10.312155 8.254188 8.534825 8.253636 8.805132 39 H 9.001402 7.130718 6.869671 7.025249 7.144829 40 H 7.109696 4.979567 4.552068 4.566329 4.737627 41 H 4.531834 3.894892 2.722453 3.780288 3.654119 42 H 5.438483 6.153212 5.413636 6.115872 6.037310 43 H 4.437229 5.042165 4.676268 5.095453 5.453630 44 H 2.639122 1.086283 2.183301 2.663872 4.134561 45 H 3.272387 1.087346 2.157218 2.846490 4.213164 46 H 6.183819 4.175109 2.772153 2.157889 1.088368 47 H 6.752485 4.686117 3.498491 2.163428 1.088348 48 H 5.818415 4.236244 2.805450 2.165472 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423981 0.000000 18 C 2.222907 1.367386 0.000000 19 C 7.715903 6.598162 5.684295 0.000000 20 C 3.586475 2.530800 1.466023 4.218345 0.000000 21 C 4.714147 3.014990 2.496361 3.708416 1.398909 22 C 5.964682 4.392336 3.763900 2.446755 2.417190 23 C 6.305744 5.195455 4.257305 1.426996 2.791350 24 C 5.521184 4.938386 3.753455 2.446515 2.417698 25 C 4.140553 3.761342 2.479097 3.709100 1.398295 26 C 3.835232 6.191995 5.722696 10.257940 6.734679 27 C 4.828060 7.187803 6.530089 10.533898 7.362813 28 C 6.071530 8.466828 7.874713 11.876738 8.739015 29 C 6.522952 8.911689 8.507785 12.898461 9.517744 30 C 5.829244 8.135218 7.910559 12.682036 9.047057 31 C 4.500191 6.782160 6.560259 11.426234 7.714686 32 H 7.059366 8.501654 7.733059 10.105063 8.039109 33 H 5.474100 7.182482 7.017582 11.440302 8.010754 34 H 2.469922 4.213694 3.203059 7.088023 3.802393 35 H 2.117651 4.259957 4.326804 9.774061 5.691220 36 H 3.478390 1.076109 2.207449 6.598756 2.934322 37 H 4.825418 2.718415 2.721985 4.570541 2.155827 38 H 6.851469 5.050180 4.634599 2.667582 3.396647 39 H 6.157524 5.876089 4.619401 2.667716 3.397233 40 H 3.756349 4.032727 2.677067 4.580230 2.144420 41 H 4.847843 7.102433 6.268418 9.800898 6.920166 42 H 7.580139 9.971451 9.579788 13.920753 10.586188 43 H 6.474717 8.684863 8.601708 13.554888 9.809021 44 H 3.044642 4.662587 4.599680 9.535392 5.744102 45 H 2.631841 3.929881 3.455320 7.854335 4.314658 46 H 2.745136 4.782290 4.140335 8.472965 5.014238 47 H 2.699057 4.526479 4.395750 9.382208 5.560819 48 H 3.427886 5.713608 5.374910 10.150418 6.474962 21 22 23 24 25 21 C 0.000000 22 C 1.381080 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782818 2.421683 1.397505 0.000000 25 C 2.409187 2.782564 2.404153 1.382313 0.000000 26 C 8.015520 9.053799 8.999348 7.884709 6.674138 27 C 8.706493 9.618762 9.369010 8.138559 7.046317 28 C 10.083484 11.000240 10.732533 9.483734 8.412396 29 C 10.820375 11.833879 11.693938 10.504683 9.356053 30 C 10.279723 11.387090 11.407495 10.316205 9.085421 31 C 8.923764 10.050528 10.126368 9.084727 7.825785 32 H 8.966751 9.530421 9.244363 8.345931 7.705083 33 H 8.978359 10.028660 10.214675 9.380199 8.252447 34 H 5.148997 6.027411 5.843891 4.703070 3.517472 35 H 6.802533 8.064247 8.377825 7.511451 6.139626 36 H 2.909785 4.235113 5.267340 5.289137 4.294397 37 H 1.080588 2.125965 3.378652 3.863279 3.393463 38 H 2.140058 1.080149 2.152092 3.399788 3.862695 39 H 3.863086 3.400098 2.151065 1.080278 2.141432 40 H 3.386452 3.862179 3.383944 2.136439 1.079649 41 H 8.286167 9.086781 8.704911 7.418046 6.423224 42 H 11.894925 12.899765 12.734052 11.525388 10.396480 43 H 10.990683 12.148261 12.253419 11.212080 9.951461 44 H 6.708226 7.877911 8.206673 7.445406 6.197574 45 H 5.310802 6.356252 6.568183 5.796581 4.630807 46 H 6.362510 7.338258 7.212479 6.061654 4.841956 47 H 6.749069 7.894559 8.044723 7.085227 5.784654 48 H 7.780585 8.868211 8.852639 7.736652 6.467125 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398447 1.382432 0.000000 29 C 2.817458 2.425233 1.382129 0.000000 30 C 2.437832 2.783551 2.376678 1.387996 0.000000 31 C 1.390013 2.373280 2.711001 2.385970 1.380410 32 H 5.138261 5.137301 5.712341 6.258913 6.254471 33 H 3.394349 4.308204 4.737925 4.449198 3.558445 34 H 3.181722 3.591569 4.973219 5.854987 5.614889 35 H 2.709743 3.938245 4.876721 4.949926 4.039036 36 H 7.234979 8.256484 9.528782 9.938570 9.113669 37 H 8.326386 9.154237 10.513611 11.135907 10.473064 38 H 10.034481 10.646272 12.028663 12.830250 12.335326 39 H 8.100577 8.172160 9.469001 10.584076 10.535647 40 H 5.845202 6.097096 7.445292 8.444222 8.269795 41 H 2.141713 1.078126 2.141726 3.396443 3.861582 42 H 3.896847 3.396549 2.140672 1.079625 2.158268 43 H 3.400999 3.862813 3.370967 2.159099 1.079827 44 H 2.899021 4.197827 5.176396 5.237186 4.263587 45 H 3.443748 4.433355 5.668861 6.124770 5.451760 46 H 3.360030 3.611623 4.716499 5.485188 5.324326 47 H 3.995918 4.610961 5.522502 5.912944 5.448129 48 H 2.664141 3.038807 3.795194 4.214856 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.717035 0.000000 33 H 2.932331 4.152786 0.000000 34 H 4.416179 5.388959 5.246684 0.000000 35 H 2.804389 7.004462 4.399198 3.488468 0.000000 36 H 7.763797 9.349080 8.016464 5.250081 5.199830 37 H 9.099007 9.415860 9.051111 5.696614 6.828957 38 H 10.984210 10.351962 10.833125 7.057457 8.936677 39 H 9.376944 8.349891 9.752555 4.963599 8.037973 40 H 7.066920 7.169450 7.724388 2.690481 5.584954 41 H 3.358331 5.064573 5.007558 3.154390 4.414006 42 H 3.376739 6.942447 5.222981 6.904336 5.947254 43 H 2.129387 6.933133 3.785361 6.532421 4.530614 44 H 2.972083 5.153429 2.541129 3.533830 2.451164 45 H 4.130986 4.682474 3.705069 2.395679 3.255555 46 H 4.353293 7.438511 6.392225 2.552539 3.054034 47 H 4.500956 8.579588 6.691661 3.836823 2.508511 48 H 3.199571 7.595055 5.775151 3.652309 2.478195 36 37 38 39 40 36 H 0.000000 37 H 2.263465 0.000000 38 H 4.686111 2.449293 0.000000 39 H 6.304127 4.943525 4.291545 0.000000 40 H 4.768885 4.285829 4.942320 2.465968 0.000000 41 H 8.175686 8.844670 10.137984 7.347683 5.422004 42 H 10.993778 12.213905 13.900911 11.566061 9.465729 43 H 9.610564 11.099474 13.062826 11.485267 9.182075 44 H 5.522557 6.719911 8.685422 7.982880 5.776936 45 H 4.826454 5.503633 7.206916 6.318244 4.271965 46 H 5.799925 6.801898 8.358274 6.287297 3.970885 47 H 5.429678 6.936393 8.818155 7.499916 5.133328 48 H 6.718213 8.072294 9.856874 7.990438 5.625107 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940925 2.517376 0.000000 44 H 4.657828 6.246649 4.715697 0.000000 45 H 4.478394 7.181656 6.118505 1.767067 0.000000 46 H 3.371316 6.436840 6.187919 4.651705 4.332023 47 H 4.720027 6.816369 6.074747 4.766664 4.906424 48 H 3.315669 5.103933 4.705262 4.427689 4.777019 46 47 48 46 H 0.000000 47 H 1.769671 0.000000 48 H 1.768932 1.766951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389012 0.0704151 0.0657455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6612068875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6213544684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000040 -0.000014 -0.000004 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2726 373. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 -0.000000095 0.000006314 0.000001681 2 9 0.000002997 0.000003429 0.000001674 3 9 -0.000003333 -0.000002249 -0.000000624 4 8 -0.000004252 -0.000000991 -0.000001838 5 7 0.000006964 0.000001203 0.000003418 6 7 0.000003724 -0.000005589 -0.000006072 7 7 0.000006828 -0.000000147 0.000001275 8 7 -0.000000141 0.000000266 0.000001286 9 7 -0.000002712 -0.000007504 -0.000002254 10 6 0.000006646 -0.000005964 0.000001230 11 6 0.000007221 -0.000001497 -0.000002008 12 6 0.000002804 0.000001906 0.000002382 13 6 0.000004635 -0.000001287 0.000001105 14 6 -0.000004230 0.000001186 0.000001102 15 6 -0.000002696 0.000002937 0.000000044 16 6 -0.000000797 0.000005590 0.000000122 17 6 0.000000228 0.000003636 0.000000867 18 6 -0.000000983 0.000002642 0.000000022 19 6 -0.000004486 -0.000006342 -0.000004063 20 6 -0.000001172 -0.000000233 0.000000163 21 6 -0.000001190 0.000000236 -0.000000581 22 6 -0.000000464 -0.000002273 0.000000067 23 6 -0.000002882 -0.000003488 -0.000002130 24 6 -0.000002264 -0.000004836 -0.000001423 25 6 -0.000003539 -0.000002159 -0.000001195 26 6 -0.000001292 0.000001804 0.000000613 27 6 -0.000002297 0.000000300 -0.000001372 28 6 0.000000956 -0.000002163 -0.000000273 29 6 -0.000001901 0.000001770 0.000001073 30 6 0.000001808 0.000002861 -0.000000117 31 6 0.000002344 0.000001950 0.000003226 32 1 0.000006627 -0.000006844 -0.000002072 33 1 0.000006256 -0.000000617 0.000000233 34 1 -0.000000433 -0.000001160 -0.000000053 35 1 -0.000000107 0.000005262 0.000001764 36 1 -0.000000128 0.000004740 0.000001460 37 1 0.000000076 0.000001689 0.000000460 38 1 -0.000000725 -0.000001722 -0.000001057 39 1 -0.000004824 -0.000005857 -0.000002664 40 1 -0.000003921 -0.000002548 -0.000001286 41 1 -0.000001960 -0.000002956 -0.000001338 42 1 -0.000000294 0.000001098 0.000000209 43 1 0.000002652 0.000004103 0.000001821 44 1 0.000004171 0.000001947 0.000001369 45 1 0.000001989 0.000000751 0.000001042 46 1 -0.000005650 0.000001708 -0.000000061 47 1 -0.000005428 0.000004972 0.000001291 48 1 -0.000004733 0.000004125 0.000001478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007504 RMS 0.000003059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002460 RMS 0.000000643 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= -1.74D-09 DEPred=-1.98D-09 R= 8.79D-01 Trust test= 8.79D-01 RLast= 6.30D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00267 0.00351 0.00517 0.00787 Eigenvalues --- 0.00997 0.01169 0.01345 0.01681 0.01764 Eigenvalues --- 0.01846 0.01897 0.01930 0.02117 0.02123 Eigenvalues --- 0.02183 0.02192 0.02226 0.02228 0.02237 Eigenvalues --- 0.02253 0.02256 0.02262 0.02267 0.02282 Eigenvalues --- 0.02297 0.02304 0.02313 0.02319 0.02393 Eigenvalues --- 0.02497 0.02540 0.02735 0.03323 0.03924 Eigenvalues --- 0.04494 0.04760 0.04971 0.05402 0.05485 Eigenvalues --- 0.05647 0.05697 0.06017 0.06453 0.06903 Eigenvalues --- 0.07497 0.08287 0.08479 0.09653 0.12728 Eigenvalues --- 0.15630 0.15756 0.15870 0.15968 0.15980 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16036 0.16130 0.16238 0.16292 0.16946 Eigenvalues --- 0.19093 0.19661 0.21243 0.22038 0.22318 Eigenvalues --- 0.22523 0.22956 0.23158 0.23570 0.23911 Eigenvalues --- 0.24045 0.24631 0.24852 0.24989 0.25036 Eigenvalues --- 0.25069 0.25357 0.25792 0.25924 0.26559 Eigenvalues --- 0.29449 0.29945 0.30458 0.30983 0.31892 Eigenvalues --- 0.33556 0.34208 0.34649 0.34952 0.35020 Eigenvalues --- 0.35080 0.35122 0.35320 0.35833 0.35949 Eigenvalues --- 0.35974 0.35996 0.36029 0.36033 0.36197 Eigenvalues --- 0.36374 0.36443 0.36507 0.36819 0.38354 Eigenvalues --- 0.39064 0.40526 0.41231 0.42181 0.42926 Eigenvalues --- 0.43315 0.43947 0.46096 0.46143 0.46836 Eigenvalues --- 0.47268 0.47502 0.47787 0.47849 0.48401 Eigenvalues --- 0.48848 0.49743 0.50075 0.52292 0.53174 Eigenvalues --- 0.53484 0.53786 0.54532 0.56100 0.60196 Eigenvalues --- 0.64360 0.67119 1.28612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.47888423D-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= 2.10688488D-03 Quartic linear search produced a step of -0.06998. Iteration 1 RMS(Cart)= 0.00004826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00001 -0.00001 2.54000 R5 2.65525 -0.00000 0.00000 -0.00001 -0.00001 2.65524 R6 1.83801 0.00000 -0.00000 0.00000 0.00000 1.83801 R7 2.54866 -0.00000 0.00000 -0.00001 -0.00000 2.54865 R8 2.53704 0.00000 -0.00000 0.00000 0.00000 2.53704 R9 2.72589 0.00000 0.00000 -0.00000 -0.00000 2.72589 R10 2.49243 -0.00000 -0.00000 0.00000 0.00000 2.49243 R11 2.56232 0.00000 0.00000 0.00000 0.00000 2.56232 R12 2.49197 0.00000 0.00000 -0.00000 -0.00000 2.49197 R13 2.45957 0.00000 -0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 -0.00000 0.00000 0.00000 2.19099 R16 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92500 0.00000 -0.00000 0.00001 0.00001 2.92501 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94835 0.00000 0.00000 -0.00000 -0.00000 2.94835 R22 2.86644 -0.00000 -0.00000 0.00001 0.00001 2.86644 R23 2.88950 0.00000 -0.00000 0.00001 0.00000 2.88951 R24 2.83394 -0.00000 -0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 -0.00000 0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 -0.00000 0.00000 0.00000 2.64355 R34 2.64240 -0.00000 -0.00000 0.00000 0.00000 2.64240 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 -0.00000 0.00000 0.00000 2.64324 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 -0.00000 0.00000 0.00000 2.64090 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 -0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 -0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12744 0.00000 -0.00000 0.00001 0.00001 2.12745 A5 2.23736 -0.00000 0.00000 -0.00001 -0.00001 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 -0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 -0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15043 -0.00000 -0.00000 0.00000 0.00000 2.15043 A12 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13898 -0.00000 -0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97132 -0.00000 -0.00000 0.00000 0.00000 1.97133 A16 1.87798 -0.00000 0.00000 -0.00000 -0.00000 1.87798 A17 1.88563 0.00000 -0.00000 0.00001 0.00001 1.88564 A18 1.93281 -0.00000 0.00000 -0.00001 -0.00001 1.93280 A19 1.89599 0.00000 -0.00000 0.00000 0.00000 1.89600 A20 1.89842 -0.00000 0.00000 -0.00001 -0.00001 1.89842 A21 1.91353 0.00000 -0.00000 0.00001 0.00001 1.91354 A22 1.92782 0.00000 -0.00000 0.00000 0.00000 1.92782 A23 1.86742 0.00000 -0.00000 0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93956 -0.00000 0.00000 -0.00001 -0.00001 1.93955 A26 1.91477 -0.00000 0.00000 -0.00001 -0.00001 1.91477 A27 1.94189 0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91652 -0.00000 -0.00000 -0.00000 -0.00000 1.91652 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91609 0.00000 0.00000 0.00001 0.00001 1.91610 A31 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 0.00000 -0.00000 0.00000 -0.00000 1.89732 A33 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A34 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A35 1.92878 -0.00000 -0.00000 -0.00001 -0.00001 1.92878 A36 1.89857 -0.00000 -0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 -0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 -0.00000 0.00000 0.00000 1.89410 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15103 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A41 2.14624 0.00000 0.00000 -0.00000 0.00000 2.14624 A42 1.92942 0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10520 -0.00000 -0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 -0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 -0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 -0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 -0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 -0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12060 -0.00000 0.00000 -0.00000 -0.00000 2.12060 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 -0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 -0.00000 0.00000 0.00000 2.07380 A82 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 -0.00000 0.00000 0.00000 2.15151 A84 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 A85 3.14145 -0.00000 -0.00000 -0.00001 -0.00001 3.14144 D1 0.00055 -0.00000 -0.00000 0.00001 0.00000 0.00056 D2 3.13291 -0.00000 0.00000 -0.00002 -0.00002 3.13289 D3 0.00532 0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12105 0.00000 0.00000 0.00000 0.00000 -3.12105 D5 1.24447 -0.00000 0.00000 -0.00003 -0.00003 1.24444 D6 -0.85029 -0.00000 0.00000 -0.00003 -0.00003 -0.85032 D7 -2.93360 -0.00000 -0.00000 -0.00003 -0.00003 -2.93363 D8 0.00642 0.00000 0.00000 0.00005 0.00006 0.00648 D9 3.07601 0.00000 0.00000 0.00005 0.00005 3.07606 D10 -0.00814 -0.00000 -0.00001 -0.00006 -0.00007 -0.00821 D11 -3.13718 -0.00000 -0.00000 -0.00003 -0.00004 -3.13722 D12 -3.07195 -0.00000 -0.00000 -0.00006 -0.00006 -3.07200 D13 0.08220 -0.00000 0.00000 -0.00003 -0.00002 0.08217 D14 -1.34708 0.00000 -0.00000 0.00007 0.00007 -1.34701 D15 2.79747 0.00000 -0.00000 0.00008 0.00008 2.79755 D16 0.75053 0.00000 -0.00000 0.00008 0.00008 0.75061 D17 1.70827 -0.00000 -0.00001 0.00006 0.00005 1.70833 D18 -0.43036 0.00000 -0.00001 0.00007 0.00006 -0.43029 D19 -2.47731 0.00000 -0.00001 0.00008 0.00007 -2.47724 D20 -0.00286 -0.00000 -0.00000 -0.00003 -0.00003 -0.00290 D21 3.13048 -0.00000 -0.00000 -0.00001 -0.00001 3.13047 D22 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13497 -0.00000 -0.00000 -0.00003 -0.00003 -3.13500 D24 0.00585 0.00000 0.00000 0.00004 0.00004 0.00589 D25 3.13419 0.00000 -0.00000 0.00001 0.00001 3.13420 D26 -0.00629 -0.00000 -0.00000 -0.00001 -0.00001 -0.00630 D27 -3.13868 0.00000 -0.00000 0.00002 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1.07353 D46 -3.08474 0.00000 0.00000 0.00000 0.00000 -3.08474 D47 -1.02155 0.00000 0.00000 -0.00000 0.00000 -1.02155 D48 0.08566 -0.00000 -0.00000 -0.00001 -0.00001 0.08565 D49 -3.06265 -0.00000 -0.00000 -0.00001 -0.00001 -3.06266 D50 2.17412 0.00000 -0.00000 0.00000 -0.00000 2.17412 D51 -0.97420 0.00000 -0.00000 -0.00000 -0.00000 -0.97420 D52 -2.00604 -0.00000 -0.00000 -0.00001 -0.00001 -2.00605 D53 1.12883 -0.00000 -0.00000 -0.00001 -0.00001 1.12881 D54 1.02067 -0.00000 0.00001 -0.00006 -0.00005 1.02062 D55 3.11472 -0.00000 0.00001 -0.00005 -0.00005 3.11468 D56 -1.07335 -0.00000 0.00001 -0.00006 -0.00005 -1.07340 D57 -1.10449 0.00000 0.00001 -0.00006 -0.00005 -1.10454 D58 0.98956 0.00000 0.00001 -0.00006 -0.00005 0.98952 D59 3.08468 0.00000 0.00001 -0.00006 -0.00005 3.08463 D60 3.09667 -0.00000 0.00001 -0.00006 -0.00005 3.09662 D61 -1.09246 0.00000 0.00001 -0.00006 -0.00005 -1.09251 D62 1.00265 -0.00000 0.00001 -0.00006 -0.00005 1.00260 D63 2.29993 -0.00000 -0.00001 0.00006 0.00005 2.29998 D64 -0.85174 -0.00000 -0.00000 0.00003 0.00003 -0.85172 D65 -1.84301 0.00000 -0.00001 0.00006 0.00005 -1.84296 D66 1.28851 0.00000 -0.00000 0.00003 0.00003 1.28854 D67 0.24776 0.00000 -0.00001 0.00006 0.00005 0.24782 D68 -2.90391 0.00000 -0.00000 0.00003 0.00003 -2.90388 D69 -0.01003 -0.00000 -0.00000 0.00000 -0.00000 -0.01003 D70 3.13955 -0.00000 -0.00000 0.00001 0.00001 3.13956 D71 3.11475 -0.00000 -0.00000 -0.00001 -0.00001 3.11475 D72 -0.01885 -0.00000 -0.00000 0.00000 0.00000 -0.01885 D73 2.95057 -0.00000 0.00001 -0.00005 -0.00004 2.95053 D74 -0.18983 -0.00000 0.00001 -0.00005 -0.00004 -0.18988 D75 -0.19941 -0.00000 0.00001 -0.00005 -0.00005 -0.19945 D76 2.94338 -0.00000 0.00001 -0.00006 -0.00005 2.94333 D77 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D78 -0.01735 -0.00000 -0.00000 -0.00000 -0.00000 -0.01735 D79 -0.00486 0.00000 -0.00000 0.00000 0.00000 -0.00485 D80 3.12306 0.00000 -0.00000 0.00000 0.00000 3.12306 D81 -3.14062 0.00000 0.00000 0.00000 0.00000 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D100 0.00537 0.00000 -0.00000 0.00000 0.00000 0.00537 D101 3.13375 0.00000 -0.00000 0.00000 0.00000 3.13376 D102 -0.00907 0.00000 0.00000 0.00000 0.00000 -0.00906 D103 -0.00145 0.00000 -0.00000 0.00001 0.00000 -0.00145 D104 3.13891 0.00000 -0.00000 0.00000 0.00000 3.13892 D105 0.02863 -0.00000 -0.00000 -0.00000 -0.00000 0.02863 D106 -3.13392 0.00000 0.00000 -0.00001 -0.00000 -3.13393 D107 -3.11947 -0.00000 -0.00000 -0.00000 -0.00000 -3.11948 D108 0.00116 -0.00000 0.00000 -0.00001 -0.00001 0.00115 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D111 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D112 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 -0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 -0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12269 0.00000 0.00000 -0.00000 -0.00000 3.12269 D122 0.00188 -0.00000 -0.00000 0.00000 0.00000 0.00188 D123 -0.01617 0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13698 -0.00000 -0.00000 0.00000 0.00000 -3.13698 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-6.520691D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902617 8.103358 6.707181 2 9 0 -1.697574 11.031080 3.033250 3 9 0 2.321360 9.168981 -0.073984 4 8 0 1.177225 8.315305 4.492780 5 7 0 1.079561 11.286838 4.980661 6 7 0 2.365522 11.070430 5.324800 7 7 0 2.158194 13.025374 4.211671 8 7 0 -0.480601 7.326346 6.511795 9 7 0 3.577279 4.015038 12.028312 10 6 0 2.968197 12.140301 4.843389 11 6 0 0.976884 12.448631 4.315739 12 6 0 0.046872 10.313929 5.240949 13 6 0 0.063443 9.133665 4.239677 14 6 0 -1.258227 8.319435 4.396011 15 6 0 -1.262725 7.089767 3.487209 16 6 0 -1.428029 7.895537 5.824453 17 6 0 -2.170531 7.374928 8.072414 18 6 0 -0.877242 7.027842 7.795506 19 6 0 2.820851 4.525144 11.312862 20 6 0 0.069073 6.385242 8.712445 21 6 0 -0.209536 6.270264 10.078499 22 6 0 0.686242 5.659367 10.933935 23 6 0 1.889860 5.153143 10.432414 24 6 0 2.181553 5.265133 9.070286 25 6 0 1.275841 5.875773 8.223176 26 6 0 0.192905 9.629577 2.812035 27 6 0 1.221421 9.171268 1.995212 28 6 0 1.317924 9.627505 0.693807 29 6 0 0.424497 10.533089 0.153446 30 6 0 -0.603823 11.000292 0.960174 31 6 0 -0.697611 10.542451 2.259065 32 1 0 4.028945 12.289629 4.959160 33 1 0 0.036964 12.824644 3.947480 34 1 0 0.991225 7.853694 5.328442 35 1 0 -2.085166 8.975322 4.125432 36 1 0 -2.727334 7.232355 8.982169 37 1 0 -1.127890 6.671690 10.482422 38 1 0 0.464231 5.577171 11.987821 39 1 0 3.110973 4.872884 8.683866 40 1 0 1.495142 5.957235 7.169178 41 1 0 1.937569 8.464206 2.381934 42 1 0 0.535055 10.864440 -0.868109 43 1 0 -1.328230 11.713594 0.596225 44 1 0 -0.907588 10.831648 5.209602 45 1 0 0.199168 9.921238 6.243406 46 1 0 -0.412384 6.452235 3.721767 47 1 0 -2.178318 6.518421 3.627760 48 1 0 -1.197909 7.387576 2.442230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849892 0.000000 3 F 8.626105 5.410559 0.000000 4 O 4.646892 4.215463 4.784678 0.000000 5 N 5.382672 3.401514 5.619325 3.012901 0.000000 6 N 6.202240 4.664923 5.724013 3.113683 1.348689 7 N 7.487698 4.498093 5.767601 4.819343 2.185704 8 N 2.551095 5.225548 7.390451 2.793358 4.523712 9 N 9.328335 12.568216 13.213857 9.002044 10.430103 10 C 7.364583 5.126051 5.781669 4.238054 2.077063 11 C 6.296898 3.287394 5.642108 4.141964 1.342545 12 C 3.966856 2.903676 5.893446 2.414943 1.442480 13 C 3.993447 2.856017 4.868995 1.405093 2.493533 14 C 2.844682 3.066457 5.789303 2.437377 3.822636 15 C 3.752976 3.991130 5.463597 2.909721 5.033102 16 C 1.731129 4.206554 7.104304 2.955825 4.301269 17 C 1.711848 6.243742 9.474150 4.990547 5.951897 18 C 2.538371 6.275184 8.760388 4.097120 5.467310 19 C 8.171535 11.458418 12.307517 7.973729 9.425995 20 C 3.975418 7.547060 9.488063 4.770610 6.242832 21 C 4.688145 8.632217 10.857298 6.107828 7.267444 22 C 6.059574 9.846761 11.668988 6.984522 8.201500 23 C 6.748997 10.107792 11.256001 6.766563 8.246237 24 C 6.283993 9.205410 9.943704 5.591582 7.362089 25 C 4.971909 7.896437 8.987836 4.458352 6.311265 26 C 5.204206 2.363696 3.615463 2.349702 2.869775 27 C 6.352226 3.613441 2.343383 2.640544 3.661785 28 C 7.503110 4.066478 1.344109 4.021674 4.602969 29 C 7.741106 3.611711 2.347467 4.931023 4.929427 30 C 6.834089 2.344117 3.602760 4.781275 4.368089 31 C 5.531452 1.355745 4.055086 3.669424 3.334597 32 H 8.284141 6.171393 6.163345 4.913763 3.115272 33 H 6.208673 2.657313 5.895295 4.683127 2.125868 34 H 4.138267 4.753244 5.717119 0.972631 3.451845 35 H 2.844992 2.359922 6.090162 3.348696 4.011237 36 H 2.442323 7.133047 10.547689 6.047560 6.851522 37 H 4.410416 8.649797 11.382947 6.625016 7.512776 38 H 6.752958 10.705273 12.721524 8.011328 9.059758 39 H 7.106793 9.642353 9.786719 5.758025 7.679790 40 H 4.915239 7.283080 7.966263 3.581156 5.776417 41 H 6.501183 4.497479 2.583706 2.248548 3.931515 42 H 8.765055 4.498111 2.587683 5.970729 5.889229 43 H 7.270233 2.557603 4.499305 5.745330 5.020245 44 H 3.696817 2.323867 6.411462 3.345484 2.051431 45 H 3.625030 3.890307 6.706639 2.569106 2.057786 46 H 4.223762 4.805371 5.409417 2.567557 5.213838 47 H 3.538286 4.576969 6.401209 3.903424 5.931435 48 H 4.648460 3.724794 4.678674 3.272109 5.180226 6 7 8 9 10 6 N 0.000000 7 N 2.259170 0.000000 8 N 4.850519 6.688253 0.000000 9 N 9.807343 12.012487 7.606780 0.000000 10 C 1.318938 1.355923 6.152393 10.863424 0.000000 11 C 2.201354 1.318695 5.760619 11.720551 2.082981 12 C 2.440381 3.587343 3.289214 9.910000 3.468116 13 C 3.198143 4.419748 2.953795 9.960433 4.223971 14 C 4.643509 5.818228 2.463223 10.008095 5.715052 15 C 5.690923 6.889047 3.133019 10.287372 6.726651 16 C 4.971984 6.463535 1.301552 8.865621 6.189290 17 C 6.463892 8.097577 2.300816 7.744372 7.716340 18 C 5.741291 7.617620 1.376351 6.843712 7.045540 19 C 8.882848 11.095943 6.465026 1.159422 9.993318 20 C 6.220998 8.289316 2.455745 5.377764 7.516331 21 C 7.229812 9.255125 3.729634 4.819521 8.483024 22 C 7.972577 10.080354 4.867819 3.501368 9.181752 23 C 7.831237 10.037016 5.070814 2.586417 9.012236 24 C 6.911150 9.155765 4.228657 3.501529 8.108847 25 C 6.047517 8.245455 2.849224 4.820582 7.316512 26 C 3.620816 4.165666 4.409842 11.310030 4.258213 27 C 4.000242 4.543607 5.167218 11.523882 4.469731 28 C 4.962418 4.962553 6.509916 12.848170 5.124117 29 C 5.549704 5.068173 7.178510 13.908180 5.572173 30 C 5.279383 4.722491 6.658345 13.739689 5.397991 31 C 4.365808 4.258309 5.336304 12.502799 4.761303 32 H 2.094544 2.144707 6.883375 10.892464 1.077444 33 H 3.224354 2.147023 6.088913 12.467671 3.140558 34 H 3.498014 5.418051 1.960788 8.143170 4.745387 35 H 5.063259 5.866555 3.314888 10.914358 6.005751 36 H 7.351486 8.954614 3.340568 7.705729 8.582337 37 H 7.625871 9.512622 4.075958 5.620159 8.859025 38 H 8.842321 10.900172 5.825734 3.483241 10.019352 39 H 7.088624 9.347267 4.861766 3.484058 8.221009 40 H 5.504912 7.690584 2.492023 5.631927 6.768271 41 H 3.954239 4.919437 4.919149 10.748784 4.542536 42 H 6.461050 5.753988 8.246978 14.916002 6.337919 43 H 6.034641 5.191085 7.413527 14.629573 6.056383 44 H 3.283829 3.899656 3.763664 10.633673 4.107115 45 H 2.618696 4.195402 2.695845 8.930843 3.814684 46 H 5.622651 7.074888 2.924548 9.531843 6.711219 47 H 6.651858 7.841347 3.442767 10.486328 7.718154 48 H 5.879682 6.795522 4.132752 11.228063 6.760947 11 12 13 14 15 11 C 0.000000 12 C 2.505572 0.000000 13 C 3.439355 1.547851 0.000000 14 C 4.696001 2.528875 1.560199 0.000000 15 C 5.866834 3.896905 2.549990 1.529061 0.000000 16 C 5.365677 2.892132 2.503789 1.499656 2.477761 17 C 7.054169 4.644545 4.772177 3.903887 4.682898 18 C 6.703097 4.263580 4.238313 3.656491 4.325951 19 C 10.730405 8.835900 8.880975 8.881348 9.192047 20 C 7.544524 5.242744 5.249716 4.912681 5.438119 21 C 8.531660 6.310219 6.508873 6.131030 6.725020 22 C 9.485732 7.381317 7.567808 7.321295 7.829319 23 C 9.564068 7.548618 7.584877 7.508263 7.869255 24 C 8.698253 6.686631 6.541156 6.558178 6.809044 25 C 7.652445 5.486463 5.286969 5.200017 5.508855 26 C 3.289805 2.527703 1.516855 2.516194 3.004223 27 C 4.023152 3.635938 2.525857 3.555012 3.567869 28 C 4.603635 4.771084 3.793520 4.696159 4.571976 29 C 4.615097 5.106204 4.334286 5.072591 5.081060 30 C 3.981977 4.384008 3.832059 4.406837 4.702368 31 C 3.266093 3.081900 2.546901 3.134107 3.707927 32 H 3.123195 4.454178 5.118884 6.635794 7.563530 33 H 1.077242 2.824331 3.702621 4.709098 5.898293 34 H 4.705234 2.636705 1.919509 2.479188 3.008988 35 H 4.634248 2.753514 2.157463 1.089601 2.153847 36 H 7.918734 5.584716 5.821911 4.936888 5.688585 37 H 8.708106 6.489916 6.815604 6.306857 7.008992 38 H 10.312159 8.254172 8.534812 8.253632 8.805153 39 H 9.001490 7.130734 6.869681 7.025263 7.144862 40 H 7.109778 4.979592 4.552082 4.566343 4.737653 41 H 4.531905 3.894891 2.722450 3.780288 3.654121 42 H 5.438489 6.153208 5.413638 6.115871 6.037298 43 H 4.437186 5.042165 4.676273 5.095448 5.453610 44 H 2.639102 1.086283 2.183301 2.663849 4.134542 45 H 3.272379 1.087346 2.157226 2.846514 4.213192 46 H 6.183821 4.175106 2.772131 2.157891 1.088368 47 H 6.752482 4.686121 3.498490 2.163430 1.088347 48 H 5.818423 4.236254 2.805468 2.165470 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715903 6.598155 5.684293 0.000000 20 C 3.586476 2.530799 1.466024 4.218342 0.000000 21 C 4.714144 3.014989 2.496361 3.708414 1.398909 22 C 5.964680 4.392334 3.763900 2.446753 2.417190 23 C 6.305745 5.195450 4.257304 1.426995 2.791348 24 C 5.521190 4.938382 3.753456 2.446514 2.417698 25 C 4.140559 3.761339 2.479099 3.709099 1.398296 26 C 3.835229 6.192000 5.722693 10.257943 6.734678 27 C 4.828060 7.187807 6.530090 10.533910 7.362817 28 C 6.071532 8.466833 7.874714 11.876751 8.739020 29 C 6.522948 8.911690 8.507782 12.898468 9.517743 30 C 5.829239 8.135220 7.910555 12.682038 9.047054 31 C 4.500184 6.782162 6.560253 11.426233 7.714682 32 H 7.059415 8.501773 7.733171 10.105259 8.039249 33 H 5.474059 7.182445 7.017548 11.440305 8.010732 34 H 2.469932 4.213704 3.203061 7.088023 3.802393 35 H 2.117649 4.259956 4.326801 9.774060 5.691218 36 H 3.478387 1.076109 2.207450 6.598748 2.934322 37 H 4.825408 2.718415 2.721982 4.570541 2.155827 38 H 6.851465 5.050179 4.634598 2.667580 3.396647 39 H 6.157533 5.876085 4.619403 2.667717 3.397234 40 H 3.756359 4.032722 2.677068 4.580230 2.144420 41 H 4.847842 7.102435 6.268418 9.800912 6.920170 42 H 7.580137 9.971452 9.579786 13.920762 10.586189 43 H 6.474711 8.684867 8.601704 13.554889 9.809018 44 H 3.044610 4.662578 4.599648 9.535357 5.744068 45 H 2.631873 3.929941 3.455345 7.854326 4.314667 46 H 2.745167 4.782319 4.140382 8.473028 5.014296 47 H 2.699044 4.526435 4.395726 9.382197 5.560802 48 H 3.427887 5.713591 5.374923 10.150471 6.474992 21 22 23 24 25 21 C 0.000000 22 C 1.381080 0.000000 23 C 2.404304 1.398743 0.000000 24 C 2.782820 2.421686 1.397505 0.000000 25 C 2.409189 2.782565 2.404152 1.382314 0.000000 26 C 8.015513 9.053795 8.999350 7.884719 6.674147 27 C 8.706492 9.618765 9.369019 8.138576 7.046332 28 C 10.083484 11.000244 10.732544 9.483752 8.412411 29 C 10.820368 11.833876 11.693943 10.504696 9.356064 30 C 10.279712 11.387083 11.407495 10.316215 9.085430 31 C 8.923752 10.050519 10.126366 9.084735 7.825792 32 H 8.966890 9.530581 9.244546 8.346123 7.705254 33 H 8.978310 10.028624 10.214672 9.380224 8.252466 34 H 5.148992 6.027407 5.843891 4.703076 3.517480 35 H 6.802525 8.064241 8.377823 7.511457 6.139632 36 H 2.909788 4.235113 5.267334 5.289130 4.294391 37 H 1.080588 2.125967 3.378653 3.863281 3.393463 38 H 2.140058 1.080148 2.152094 3.399790 3.862696 39 H 3.863088 3.400101 2.151065 1.080278 2.141432 40 H 3.386453 3.862180 3.383944 2.136440 1.079648 41 H 8.286167 9.086785 8.704921 7.418063 6.423238 42 H 11.894920 12.899763 12.734058 11.525402 10.396492 43 H 10.990671 12.148251 12.253418 11.212089 9.951469 44 H 6.708179 7.877866 8.206638 7.445386 6.197555 45 H 5.310799 6.356244 6.568177 5.796586 4.630821 46 H 6.362571 7.338323 7.212541 6.061714 4.842014 47 H 6.749053 7.894546 8.044710 7.085216 5.784639 48 H 7.780609 8.868246 8.852686 7.736708 6.467173 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398450 1.382432 0.000000 29 C 2.817457 2.425231 1.382130 0.000000 30 C 2.437832 2.783550 2.376680 1.387996 0.000000 31 C 1.390013 2.373278 2.711004 2.385969 1.380410 32 H 5.138212 5.137251 5.712247 6.258782 6.254343 33 H 3.394408 4.308299 4.738032 4.449281 3.558492 34 H 3.181725 3.591575 4.973226 5.854991 5.614893 35 H 2.709736 3.938242 4.876722 4.949921 4.039027 36 H 7.234986 8.256490 9.528788 9.938573 9.113674 37 H 8.326369 9.154228 10.513602 11.135890 10.473044 38 H 10.034473 10.646272 12.028663 12.830243 12.335314 39 H 8.100595 8.172185 9.469028 10.584098 10.535666 40 H 5.845222 6.097119 7.445316 8.444242 8.269814 41 H 2.141712 1.078127 2.141727 3.396442 3.861581 42 H 3.896847 3.396548 2.140672 1.079626 2.158268 43 H 3.400999 3.862811 3.370968 2.159097 1.079826 44 H 2.899032 4.197838 5.176415 5.237204 4.263608 45 H 3.443750 4.433352 5.668858 6.124766 5.451761 46 H 3.359984 3.611572 4.716444 5.485130 5.324272 47 H 3.995923 4.610969 5.522517 5.912958 5.448139 48 H 2.664149 3.038839 3.795218 4.214853 3.949828 31 32 33 34 35 31 C 0.000000 32 H 5.716946 0.000000 33 H 2.932362 4.152788 0.000000 34 H 4.416181 5.389029 5.246714 0.000000 35 H 2.804377 7.004434 4.399134 3.488476 0.000000 36 H 7.763803 9.349221 8.016429 5.250092 5.199828 37 H 9.098985 9.415976 9.051032 5.696603 6.828940 38 H 10.984196 10.352118 10.833074 7.057451 8.936667 39 H 9.376960 8.350103 9.752608 4.963611 8.037984 40 H 7.066936 7.169627 7.724437 2.690502 5.584967 41 H 3.358329 5.064564 5.007659 3.154394 4.414003 42 H 3.376739 6.942297 5.223064 6.904341 5.947250 43 H 2.129388 6.932989 3.785379 6.532425 4.530606 44 H 2.972102 5.153425 2.541094 3.533812 2.451135 45 H 4.130992 4.682494 3.705044 2.395674 3.255574 46 H 4.353243 7.438529 6.392218 2.552569 3.054032 47 H 4.500960 8.579602 6.691647 3.836830 2.508529 48 H 3.199544 7.595068 5.775153 3.652368 2.478170 36 37 38 39 40 36 H 0.000000 37 H 2.263476 0.000000 38 H 4.686114 2.449295 0.000000 39 H 6.304119 4.943527 4.291547 0.000000 40 H 4.768875 4.285828 4.942321 2.465969 0.000000 41 H 8.175689 8.844663 10.137986 7.347709 5.422025 42 H 10.993781 12.213889 13.900905 11.566085 9.465750 43 H 9.610570 11.099452 13.062812 11.485285 9.182093 44 H 5.522559 6.719852 8.685371 7.982870 5.776933 45 H 4.826524 5.503626 7.206904 6.318253 4.271993 46 H 5.799949 6.801953 8.358339 6.287354 3.970935 47 H 5.429624 6.936373 8.818142 7.499906 5.133311 48 H 6.718187 8.072303 9.856905 7.990504 5.625162 41 42 43 44 45 41 H 0.000000 42 H 4.276792 0.000000 43 H 4.940923 2.517374 0.000000 44 H 4.657833 6.246668 4.715720 0.000000 45 H 4.478387 7.181651 6.118509 1.767062 0.000000 46 H 3.371270 6.436782 6.187866 4.651681 4.332048 47 H 4.720030 6.816386 6.074758 4.766645 4.906446 48 H 3.315719 5.103929 4.705226 4.427670 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766950 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389014 0.0704148 0.0657453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6601734176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6203210021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000050 -0.000010 0.000003 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3030 1647. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000157 0.000006534 0.000002108 2 9 0.000002938 0.000003434 0.000001966 3 9 -0.000001877 -0.000002850 -0.000001822 4 8 -0.000002388 -0.000001799 -0.000000854 5 7 0.000006489 -0.000000266 -0.000003286 6 7 0.000004012 -0.000002454 0.000001111 7 7 0.000008940 -0.000002531 -0.000001995 8 7 -0.000001980 0.000001573 0.000000596 9 7 -0.000003746 -0.000007259 -0.000002965 10 6 0.000006591 -0.000007064 -0.000001734 11 6 0.000005138 0.000000964 0.000004974 12 6 0.000002570 -0.000001416 -0.000000210 13 6 0.000001931 0.000001860 -0.000000237 14 6 -0.000003647 0.000000907 0.000000486 15 6 -0.000002760 0.000004020 0.000001339 16 6 0.000000778 0.000003393 -0.000000078 17 6 -0.000000446 0.000003740 0.000000921 18 6 -0.000000561 0.000001847 0.000000916 19 6 -0.000002594 -0.000006738 -0.000003025 20 6 -0.000001283 -0.000000410 0.000000012 21 6 -0.000001063 0.000000201 -0.000001099 22 6 0.000000061 -0.000002541 -0.000000718 23 6 -0.000003884 -0.000003295 -0.000001810 24 6 -0.000002800 -0.000004755 -0.000001230 25 6 -0.000003991 -0.000001829 -0.000000954 26 6 -0.000000492 0.000000970 0.000001105 27 6 -0.000001283 -0.000000382 -0.000001409 28 6 -0.000002077 -0.000000906 0.000001996 29 6 -0.000000757 0.000001231 -0.000000102 30 6 0.000002064 0.000002581 0.000000091 31 6 0.000001833 0.000002955 0.000003352 32 1 0.000006561 -0.000006475 -0.000002011 33 1 0.000006610 0.000000034 0.000000766 34 1 -0.000000724 -0.000001178 -0.000000521 35 1 -0.000000499 0.000005215 0.000001895 36 1 0.000000215 0.000004745 0.000001670 37 1 0.000000150 0.000001826 0.000000580 38 1 -0.000000633 -0.000001734 -0.000000918 39 1 -0.000004766 -0.000005822 -0.000002621 40 1 -0.000003812 -0.000002369 -0.000001426 41 1 -0.000002018 -0.000002643 -0.000001529 42 1 -0.000000402 0.000001059 0.000000475 43 1 0.000002422 0.000004172 0.000001965 44 1 0.000003987 0.000002665 0.000001038 45 1 0.000002877 0.000000558 0.000000774 46 1 -0.000005733 0.000001600 -0.000000068 47 1 -0.000005645 0.000004798 0.000001195 48 1 -0.000004464 0.000003831 0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008940 RMS 0.000002976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002157 RMS 0.000000512 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= -5.25D-10 DEPred=-6.52D-10 R= 8.05D-01 Trust test= 8.05D-01 RLast= 3.30D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00267 0.00353 0.00482 0.00769 Eigenvalues --- 0.00933 0.01127 0.01329 0.01679 0.01763 Eigenvalues --- 0.01845 0.01877 0.01931 0.02120 0.02123 Eigenvalues --- 0.02183 0.02192 0.02226 0.02229 0.02238 Eigenvalues --- 0.02249 0.02256 0.02262 0.02271 0.02282 Eigenvalues --- 0.02298 0.02307 0.02316 0.02321 0.02495 Eigenvalues --- 0.02506 0.02609 0.02666 0.03757 0.04526 Eigenvalues --- 0.04673 0.04968 0.05388 0.05454 0.05494 Eigenvalues --- 0.05629 0.05695 0.05973 0.06489 0.06870 Eigenvalues --- 0.07538 0.08338 0.08565 0.09684 0.12723 Eigenvalues --- 0.15575 0.15802 0.15855 0.15953 0.15978 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16020 Eigenvalues --- 0.16042 0.16074 0.16166 0.16250 0.16924 Eigenvalues --- 0.19092 0.19546 0.21326 0.22035 0.22389 Eigenvalues --- 0.22727 0.22986 0.23424 0.23605 0.23909 Eigenvalues --- 0.24107 0.24624 0.24868 0.24990 0.25026 Eigenvalues --- 0.25068 0.25360 0.25824 0.25946 0.26405 Eigenvalues --- 0.29567 0.29953 0.30349 0.31019 0.32462 Eigenvalues --- 0.33457 0.34284 0.34700 0.34970 0.35024 Eigenvalues --- 0.35087 0.35164 0.35334 0.35833 0.35950 Eigenvalues --- 0.35978 0.35994 0.36032 0.36048 0.36201 Eigenvalues --- 0.36380 0.36425 0.36499 0.37002 0.38540 Eigenvalues --- 0.39467 0.40293 0.41310 0.42189 0.42922 Eigenvalues --- 0.43292 0.43840 0.46101 0.46216 0.46865 Eigenvalues --- 0.47263 0.47485 0.47711 0.47862 0.48361 Eigenvalues --- 0.48848 0.49830 0.50102 0.52490 0.52893 Eigenvalues --- 0.53386 0.53841 0.54560 0.56301 0.60233 Eigenvalues --- 0.64180 0.67427 1.28590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.80327066D-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= 1.93641846D-03 Quartic linear search produced a step of -0.16577. Iteration 1 RMS(Cart)= 0.00003226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 0.00000 0.00000 2.53704 R9 2.72589 0.00000 0.00000 0.00000 0.00000 2.72589 R10 2.49243 -0.00000 -0.00000 -0.00000 -0.00000 2.49243 R11 2.56232 0.00000 -0.00000 0.00000 0.00000 2.56233 R12 2.49197 0.00000 0.00000 0.00000 0.00000 2.49197 R13 2.45958 0.00000 -0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 -0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 -0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 0.00000 2.05278 R20 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94835 0.00000 0.00000 0.00000 0.00000 2.94835 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88951 -0.00000 -0.00000 0.00000 -0.00000 2.88951 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 -0.00000 0.00000 0.00000 2.77039 R32 2.69663 0.00000 0.00000 -0.00000 0.00000 2.69663 R33 2.64355 -0.00000 -0.00000 -0.00000 -0.00000 2.64355 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 -0.00000 -0.00000 -0.00000 2.64090 R40 2.61219 0.00000 -0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 -0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 -0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 -0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 -0.00000 0.00000 0.00000 1.85418 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 -0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 0.00000 -0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15043 -0.00000 -0.00000 -0.00000 -0.00000 2.15043 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 -0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 -0.00000 0.00000 0.00000 1.97133 A16 1.87798 -0.00000 0.00000 -0.00000 -0.00000 1.87798 A17 1.88564 -0.00000 -0.00000 0.00001 0.00000 1.88564 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 -0.00000 0.00001 0.00000 1.89600 A20 1.89842 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91354 0.00000 -0.00000 0.00001 0.00001 1.91355 A22 1.92782 -0.00000 -0.00000 0.00000 0.00000 1.92782 A23 1.86743 0.00000 -0.00000 0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93955 -0.00000 0.00000 -0.00001 -0.00001 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94189 A28 1.91652 -0.00000 0.00000 -0.00001 -0.00001 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 -0.00000 0.00001 0.00001 1.91610 A31 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91844 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A35 1.92878 -0.00000 0.00000 -0.00001 -0.00001 1.92877 A36 1.89858 -0.00000 -0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 -0.00000 0.00000 0.00000 1.89720 A38 1.89410 0.00000 -0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 -0.00000 0.00000 0.00000 1.98588 A40 2.15102 -0.00000 0.00000 -0.00001 -0.00001 2.15102 A41 2.14624 0.00000 -0.00000 0.00000 0.00000 2.14625 A42 1.92942 0.00000 -0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 -0.00000 0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 -0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 -0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 -0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 -0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 -0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 -0.00000 0.00000 0.00000 2.09449 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 -0.00000 0.00000 0.00000 2.09339 A62 2.10007 0.00000 -0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 -0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 -0.00000 -0.00000 -0.00000 -0.00000 2.13465 A68 2.04480 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 -0.00000 0.00000 0.00000 2.08938 A70 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 -0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 -0.00000 0.00000 0.00000 2.07460 A74 2.14023 0.00000 0.00000 -0.00000 -0.00000 2.14023 A75 2.06260 -0.00000 -0.00000 0.00000 0.00000 2.06260 A76 2.09998 0.00000 0.00000 -0.00000 0.00000 2.09998 A77 2.12060 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 -0.00000 -0.00000 0.00000 0.00000 2.08364 A81 2.07380 -0.00000 -0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15151 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A85 3.14144 -0.00000 0.00000 -0.00001 -0.00001 3.14143 D1 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00532 0.00000 0.00000 0.00001 0.00001 0.00533 D4 -3.12105 0.00000 -0.00000 0.00001 0.00000 -3.12104 D5 1.24444 -0.00000 0.00000 -0.00003 -0.00002 1.24442 D6 -0.85032 -0.00000 0.00001 -0.00003 -0.00003 -0.85035 D7 -2.93363 -0.00000 0.00000 -0.00003 -0.00003 -2.93366 D8 0.00648 -0.00000 -0.00001 -0.00002 -0.00003 0.00645 D9 3.07606 -0.00000 -0.00001 -0.00001 -0.00001 3.07605 D10 -0.00821 0.00000 0.00001 0.00002 0.00003 -0.00818 D11 -3.13722 -0.00000 0.00001 -0.00001 -0.00001 -3.13722 D12 -3.07200 0.00000 0.00001 0.00000 0.00001 -3.07199 D13 0.08217 -0.00000 0.00000 -0.00002 -0.00002 0.08215 D14 -1.34701 0.00000 -0.00001 0.00004 0.00003 -1.34698 D15 2.79755 -0.00000 -0.00001 0.00005 0.00004 2.79759 D16 0.75061 0.00000 -0.00001 0.00005 0.00004 0.75065 D17 1.70833 0.00000 -0.00001 0.00006 0.00005 1.70838 D18 -0.43029 0.00000 -0.00001 0.00006 0.00005 -0.43024 D19 -2.47724 0.00000 -0.00001 0.00007 0.00006 -2.47718 D20 -0.00290 0.00000 0.00001 0.00001 0.00002 -0.00288 D21 3.13047 0.00000 0.00000 0.00001 0.00001 3.13048 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00001 -3.13499 D24 0.00589 -0.00000 -0.00001 -0.00001 -0.00002 0.00588 D25 3.13420 0.00000 -0.00000 0.00002 0.00002 3.13422 D26 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D27 -3.13866 -0.00000 -0.00000 -0.00000 -0.00000 -3.13866 D28 0.01063 0.00000 -0.00000 0.00001 0.00001 0.01064 D29 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D30 1.25035 -0.00000 -0.00001 0.00002 0.00002 1.25037 D31 -2.92166 -0.00000 -0.00001 0.00003 0.00002 -2.92164 D32 -0.81042 -0.00000 -0.00001 0.00002 0.00002 -0.81040 D33 -2.92515 0.00000 -0.00001 0.00002 0.00001 -2.92513 D34 -0.81397 -0.00000 -0.00001 0.00002 0.00002 -0.81396 D35 1.29727 -0.00000 -0.00001 0.00002 0.00001 1.29728 D36 -0.84133 -0.00000 -0.00000 0.00001 0.00001 -0.84132 D37 1.26984 -0.00000 -0.00001 0.00002 0.00001 1.26986 D38 -2.90210 -0.00000 -0.00000 0.00001 0.00001 -2.90209 D39 -0.98090 -0.00000 0.00000 0.00000 0.00000 -0.98089 D40 1.14402 0.00000 -0.00000 0.00001 0.00001 1.14403 D41 -3.07598 -0.00000 -0.00000 0.00000 0.00000 -3.07597 D42 -3.08330 -0.00000 0.00000 -0.00001 -0.00001 -3.08330 D43 -0.95838 0.00000 0.00000 -0.00001 -0.00000 -0.95838 D44 1.10481 -0.00000 0.00000 -0.00001 -0.00001 1.10480 D45 1.07353 0.00000 0.00000 0.00000 0.00000 1.07353 D46 -3.08474 0.00000 -0.00000 0.00001 0.00001 -3.08473 D47 -1.02155 0.00000 -0.00000 0.00000 0.00000 -1.02155 D48 0.08565 -0.00000 0.00000 -0.00002 -0.00001 0.08564 D49 -3.06266 -0.00000 0.00000 -0.00001 -0.00001 -3.06267 D50 2.17412 -0.00000 0.00000 -0.00001 -0.00001 2.17411 D51 -0.97420 -0.00000 0.00000 -0.00001 -0.00001 -0.97420 D52 -2.00605 -0.00000 0.00000 -0.00002 -0.00001 -2.00607 D53 1.12881 -0.00000 0.00000 -0.00001 -0.00001 1.12880 D54 1.02062 -0.00000 0.00001 -0.00001 -0.00000 1.02062 D55 3.11468 -0.00000 0.00001 -0.00001 0.00000 3.11468 D56 -1.07340 -0.00000 0.00001 -0.00001 -0.00000 -1.07340 D57 -1.10454 0.00000 0.00001 -0.00001 0.00000 -1.10454 D58 0.98952 0.00000 0.00001 -0.00000 0.00001 0.98952 D59 3.08463 0.00000 0.00001 -0.00001 0.00000 3.08463 D60 3.09662 0.00000 0.00001 -0.00001 0.00000 3.09662 D61 -1.09251 0.00000 0.00001 -0.00001 0.00000 -1.09251 D62 1.00260 -0.00000 0.00001 -0.00001 -0.00000 1.00259 D63 2.29998 -0.00000 -0.00001 0.00003 0.00002 2.29999 D64 -0.85172 -0.00000 -0.00000 0.00003 0.00002 -0.85169 D65 -1.84296 0.00000 -0.00001 0.00003 0.00002 -1.84294 D66 1.28854 0.00000 -0.00000 0.00003 0.00002 1.28856 D67 0.24782 0.00000 -0.00001 0.00003 0.00002 0.24784 D68 -2.90388 0.00000 -0.00000 0.00003 0.00003 -2.90385 D69 -0.01003 -0.00000 0.00000 -0.00001 -0.00001 -0.01004 D70 3.13956 -0.00000 -0.00000 -0.00001 -0.00001 3.13955 D71 3.11475 -0.00000 0.00000 -0.00001 -0.00001 3.11474 D72 -0.01885 -0.00000 -0.00000 -0.00000 -0.00000 -0.01885 D73 2.95053 -0.00000 0.00001 -0.00002 -0.00001 2.95052 D74 -0.18988 -0.00000 0.00001 -0.00002 -0.00001 -0.18989 D75 -0.19945 -0.00000 0.00001 -0.00002 -0.00002 -0.19947 D76 2.94333 -0.00000 0.00001 -0.00003 -0.00002 2.94331 D77 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D78 -0.01735 -0.00000 0.00000 -0.00000 -0.00000 -0.01736 D79 -0.00485 -0.00000 -0.00000 -0.00000 -0.00000 -0.00486 D80 3.12306 -0.00000 -0.00000 -0.00000 -0.00000 3.12306 D81 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D82 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D83 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D84 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D85 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00443 D86 3.13881 -0.00000 -0.00000 0.00000 0.00000 3.13881 D87 -3.12366 0.00000 0.00000 -0.00000 -0.00000 -3.12366 D88 0.01071 0.00000 0.00000 0.00000 0.00000 0.01071 D89 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D90 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D91 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00343 D92 -3.13567 0.00000 0.00000 -0.00000 0.00000 -3.13567 D93 -3.14051 0.00000 -0.00000 0.00000 0.00000 -3.14051 D94 0.00361 0.00000 -0.00000 0.00000 0.00000 0.00361 D95 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D96 -3.14047 -0.00000 -0.00000 0.00000 0.00000 -3.14047 D97 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 -0.00000 0.00000 0.00000 -3.13368 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 -0.00000 -0.00000 0.00000 0.00000 0.00537 D101 3.13376 -0.00000 -0.00000 0.00000 0.00000 3.13376 D102 -0.00906 0.00000 -0.00000 0.00001 0.00000 -0.00906 D103 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D104 3.13892 0.00000 -0.00000 0.00000 0.00000 3.13892 D105 0.02863 -0.00000 0.00000 -0.00001 -0.00001 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 -0.00001 -0.00001 -3.11948 D108 0.00115 0.00000 0.00000 0.00000 0.00001 0.00116 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14153 -0.00000 0.00000 -0.00001 -0.00001 3.14152 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00433 0.00000 0.00000 0.00000 0.00001 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 -0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12269 0.00000 0.00000 0.00001 0.00001 3.12270 D122 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D123 -0.01617 0.00000 -0.00000 0.00001 0.00001 -0.01616 D124 -3.13698 -0.00000 -0.00000 -0.00000 -0.00001 -3.13698 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.635115D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902622 8.103332 6.707162 2 9 0 -1.697572 11.031062 3.033277 3 9 0 2.321370 9.169021 -0.073982 4 8 0 1.177222 8.315267 4.492764 5 7 0 1.079572 11.286819 4.980657 6 7 0 2.365544 11.070401 5.324744 7 7 0 2.158180 13.025373 4.211671 8 7 0 -0.480599 7.326338 6.511787 9 7 0 3.577278 4.015087 12.028348 10 6 0 2.968206 12.140275 4.843326 11 6 0 0.976869 12.448639 4.315786 12 6 0 0.046891 10.313903 5.240954 13 6 0 0.063450 9.133642 4.239675 14 6 0 -1.258231 8.319425 4.396002 15 6 0 -1.262748 7.089767 3.487186 16 6 0 -1.428029 7.895522 5.824440 17 6 0 -2.170538 7.374901 8.072395 18 6 0 -0.877242 7.027833 7.795497 19 6 0 2.820847 4.525175 11.312888 20 6 0 0.069073 6.385245 8.712446 21 6 0 -0.209538 6.270279 10.078500 22 6 0 0.686239 5.659392 10.933944 23 6 0 1.889858 5.153164 10.432431 24 6 0 2.181555 5.265141 9.070302 25 6 0 1.275843 5.875773 8.223185 26 6 0 0.192913 9.629572 2.812042 27 6 0 1.221430 9.171276 1.995212 28 6 0 1.317934 9.627532 0.693815 29 6 0 0.424502 10.533121 0.153466 30 6 0 -0.603817 11.000311 0.960201 31 6 0 -0.697603 10.542454 2.259087 32 1 0 4.028960 12.289593 4.959050 33 1 0 0.036934 12.824657 3.947572 34 1 0 0.991233 7.853664 5.328432 35 1 0 -2.085164 8.975325 4.125432 36 1 0 -2.727347 7.232318 8.982145 37 1 0 -1.127893 6.671709 10.482416 38 1 0 0.464227 5.577206 11.987830 39 1 0 3.110976 4.872890 8.683889 40 1 0 1.495146 5.957225 7.169187 41 1 0 1.937578 8.464207 2.381922 42 1 0 0.535057 10.864485 -0.868086 43 1 0 -1.328227 11.713616 0.596261 44 1 0 -0.907571 10.831620 5.209617 45 1 0 0.199193 9.921211 6.243410 46 1 0 -0.412415 6.452220 3.721730 47 1 0 -2.178348 6.518432 3.627731 48 1 0 -1.197934 7.387594 2.442212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849864 0.000000 3 F 8.626106 5.410559 0.000000 4 O 4.646892 4.215457 4.784677 0.000000 5 N 5.382683 3.401503 5.619298 3.012921 0.000000 6 N 6.202270 4.664899 5.723936 3.113689 1.348688 7 N 7.487702 4.498078 5.767573 4.819376 2.185705 8 N 2.551096 5.225517 7.390457 2.793350 4.523704 9 N 9.328337 12.568184 13.213884 9.002047 10.430080 10 C 7.364606 5.126024 5.781580 4.238066 2.077062 11 C 6.296890 3.287398 5.642131 4.142007 1.342545 12 C 3.966865 2.903670 5.893433 2.414949 1.442481 13 C 3.993446 2.856010 4.868993 1.405091 2.493537 14 C 2.844676 3.066433 5.789310 2.437378 3.822639 15 C 3.752965 3.991103 5.463617 2.909723 5.033106 16 C 1.731129 4.206526 7.104308 2.955822 4.301271 17 C 1.711847 6.243711 9.474153 4.990546 5.951904 18 C 2.538372 6.275151 8.760394 4.097116 5.467303 19 C 8.171537 11.458387 12.307542 7.973732 9.425976 20 C 3.975420 7.547026 9.488075 4.770608 6.242819 21 C 4.688145 8.632176 10.857306 6.107825 7.267426 22 C 6.059575 9.846722 11.669001 6.984521 8.201480 23 C 6.748999 10.107760 11.256021 6.766564 8.246219 24 C 6.283997 9.205386 9.943730 5.591584 7.362076 25 C 4.971913 7.896413 8.987858 4.458352 6.311254 26 C 5.204201 2.363694 3.615463 2.349700 2.869760 27 C 6.352227 3.613440 2.343382 2.640544 3.661765 28 C 7.503108 4.066479 1.344109 4.021673 4.602941 29 C 7.741096 3.611711 2.347468 4.931021 4.929397 30 C 6.834073 2.344118 3.602760 4.781272 4.368060 31 C 5.531437 1.355745 4.055087 3.669420 3.334572 32 H 8.284173 6.171359 6.163217 4.913766 3.115271 33 H 6.208643 2.657335 5.895356 4.683171 2.125866 34 H 4.138278 4.753238 5.717124 0.972631 3.451855 35 H 2.844985 2.359891 6.090168 3.348697 4.011230 36 H 2.442322 7.133016 10.547692 6.047560 6.851533 37 H 4.410414 8.649749 11.382949 6.625011 7.512755 38 H 6.752958 10.705229 12.721534 8.011327 9.059735 39 H 7.106797 9.642335 9.786752 5.758029 7.679780 40 H 4.915242 7.283063 7.966290 3.581156 5.776412 41 H 6.501190 4.497479 2.583703 2.248550 3.931505 42 H 8.765043 4.498112 2.587685 5.970728 5.889198 43 H 7.270212 2.557605 4.499305 5.745327 5.020217 44 H 3.696813 2.323861 6.411452 3.345485 2.051430 45 H 3.625053 3.890301 6.706629 2.569116 2.057790 46 H 4.223755 4.805350 5.409438 2.567564 5.213853 47 H 3.538273 4.576937 6.401232 3.903428 5.931438 48 H 4.648445 3.724763 4.678698 3.272110 5.180221 6 7 8 9 10 6 N 0.000000 7 N 2.259170 0.000000 8 N 4.850526 6.688249 0.000000 9 N 9.807347 12.012475 7.606786 0.000000 10 C 1.318938 1.355924 6.152398 10.863434 0.000000 11 C 2.201353 1.318695 5.760607 11.720518 2.082982 12 C 2.440382 3.587344 3.289195 9.909967 3.468116 13 C 3.198132 4.419756 2.953782 9.960423 4.223961 14 C 4.643508 5.818228 2.463225 10.008106 5.715047 15 C 5.690919 6.889052 3.133039 10.287418 6.726643 16 C 4.971997 6.463536 1.301553 8.865627 6.189298 17 C 6.463926 8.097581 2.300815 7.744372 7.716370 18 C 5.741310 7.617617 1.376351 6.843714 7.045555 19 C 8.882857 11.095935 6.465031 1.159423 9.993333 20 C 6.221012 8.289309 2.455747 5.377765 7.516344 21 C 7.229827 9.255110 3.729635 4.819520 8.483039 22 C 7.972591 10.080339 4.867822 3.501366 9.181767 23 C 7.831247 10.037008 5.070819 2.586418 9.012250 24 C 6.911157 9.155766 4.228664 3.501530 8.108860 25 C 6.047525 8.245456 2.849230 4.820583 7.316524 26 C 3.620772 4.165657 4.409832 11.310026 4.258169 27 C 4.000182 4.543595 5.167218 11.523894 4.469669 28 C 4.962345 4.962525 6.509916 12.848184 5.124034 29 C 5.549634 5.068134 7.178503 13.908184 5.572088 30 C 5.279324 4.722453 6.658331 13.739680 5.397920 31 C 4.365759 4.258282 5.336286 12.502784 4.761248 32 H 2.094544 2.144707 6.883386 10.892495 1.077444 33 H 3.224353 2.147026 6.088888 12.467619 3.140560 34 H 3.498019 5.418071 1.960788 8.143167 4.745397 35 H 5.063249 5.866540 3.314887 10.914362 6.005734 36 H 7.351530 8.954623 3.340567 7.705727 8.582376 37 H 7.625888 9.512600 4.075957 5.620159 8.859039 38 H 8.842336 10.900152 5.825737 3.483238 10.019367 39 H 7.088629 9.347274 4.861773 3.484060 8.221021 40 H 5.504918 7.690593 2.492029 5.631929 6.768282 41 H 3.954188 4.919439 4.919157 10.748806 4.542486 42 H 6.460977 5.753945 8.246972 14.916010 6.337829 43 H 6.034586 5.191043 7.413510 14.629557 6.056314 44 H 3.283832 3.899651 3.763635 10.633630 4.107116 45 H 2.618714 4.195404 2.695831 8.930804 3.814697 46 H 5.622660 7.074909 2.924577 9.531903 6.711226 47 H 6.651859 7.841348 3.442796 10.486388 7.718148 48 H 5.879663 6.795516 4.132767 11.228110 6.760921 11 12 13 14 15 11 C 0.000000 12 C 2.505573 0.000000 13 C 3.439380 1.547853 0.000000 14 C 4.696010 2.528878 1.560201 0.000000 15 C 5.866853 3.896909 2.549993 1.529061 0.000000 16 C 5.365674 2.892129 2.503784 1.499654 2.477765 17 C 7.054155 4.644543 4.772171 3.903883 4.682898 18 C 6.703078 4.263562 4.238302 3.656491 4.325967 19 C 10.730376 8.835869 8.880966 8.881358 9.192089 20 C 7.544499 5.242719 5.249704 4.912685 5.438147 21 C 8.531621 6.310190 6.508859 6.131031 6.725045 22 C 9.485692 7.381285 7.567794 7.321299 7.829350 23 C 9.564039 7.548588 7.584866 7.508272 7.869294 24 C 8.698237 6.686605 6.541149 6.558190 6.809087 25 C 7.652432 5.486440 5.286961 5.200029 5.508894 26 C 3.289829 2.527696 1.516853 2.516194 3.004226 27 C 4.023181 3.635929 2.525856 3.555019 3.567885 28 C 4.603656 4.771072 3.793519 4.696164 4.571989 29 C 4.615109 5.106190 4.334283 5.072588 5.081061 30 C 3.981981 4.383996 3.832056 4.406828 4.702361 31 C 3.266100 3.081888 2.546897 3.134097 3.707919 32 H 3.123195 4.454178 5.118867 6.635785 7.563514 33 H 1.077242 2.824328 3.702651 4.709104 5.898313 34 H 4.705259 2.636705 1.919510 2.479203 3.009013 35 H 4.634241 2.753513 2.157465 1.089601 2.153846 36 H 7.918720 5.584717 5.821907 4.936883 5.688581 37 H 8.708058 6.489886 6.815587 6.306853 7.009009 38 H 10.312112 8.254139 8.534797 8.253634 8.805182 39 H 9.001484 7.130711 6.869677 7.025279 7.144909 40 H 7.109779 4.979575 4.552078 4.566358 4.737696 41 H 4.531941 3.894886 2.722452 3.780301 3.654145 42 H 5.438499 6.153195 5.413636 6.115867 6.037299 43 H 4.437183 5.042154 4.676270 5.095435 5.453596 44 H 2.639090 1.086283 2.183299 2.663842 4.134535 45 H 3.272370 1.087346 2.157231 2.846528 4.213208 46 H 6.183854 4.175116 2.772136 2.157893 1.088367 47 H 6.752494 4.686125 3.498494 2.163431 1.088348 48 H 5.818439 4.236252 2.805468 2.165466 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423977 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530799 1.466025 4.218343 0.000000 21 C 4.714144 3.014990 2.496361 3.708414 1.398909 22 C 5.964682 4.392335 3.763901 2.446753 2.417190 23 C 6.305750 5.195450 4.257305 1.426995 2.791349 24 C 5.521197 4.938382 3.753458 2.446515 2.417699 25 C 4.140566 3.761338 2.479100 3.709099 1.398295 26 C 3.835222 6.191992 5.722683 10.257938 6.734669 27 C 4.828061 7.187807 6.530090 10.533920 7.362820 28 C 6.071531 8.466832 7.874714 11.876764 8.739023 29 C 6.522941 8.911680 8.507774 12.898472 9.517738 30 C 5.829226 8.135203 7.910538 12.682029 9.047039 31 C 4.500169 6.782145 6.560234 11.426218 7.714663 32 H 7.059426 8.501817 7.733199 10.105295 8.039279 33 H 5.474042 7.182406 7.017508 11.440257 8.010686 34 H 2.469941 4.213709 3.203062 7.088020 3.802391 35 H 2.117647 4.259949 4.326797 9.774062 5.691216 36 H 3.478385 1.076109 2.207450 6.598745 2.934321 37 H 4.825405 2.718416 2.721982 4.570541 2.155826 38 H 6.851466 5.050180 4.634600 2.667579 3.396648 39 H 6.157541 5.876084 4.619405 2.667717 3.397234 40 H 3.756366 4.032719 2.677067 4.580231 2.144418 41 H 4.847850 7.102443 6.268427 9.800933 6.920182 42 H 7.580129 9.971441 9.579778 13.920769 10.586185 43 H 6.474694 8.684845 8.601683 13.554874 9.808998 44 H 3.044595 4.662563 4.599619 9.535317 5.744032 45 H 2.631883 3.929950 3.455332 7.854290 4.314641 46 H 2.745174 4.782324 4.140407 8.473084 5.014335 47 H 2.699053 4.526438 4.395752 9.382252 5.560842 48 H 3.427886 5.713588 5.374935 10.150514 6.475017 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398743 0.000000 24 C 2.782820 2.421685 1.397505 0.000000 25 C 2.409188 2.782565 2.404152 1.382314 0.000000 26 C 8.015499 9.053783 8.999343 7.884718 6.674145 27 C 8.706491 9.618767 9.369028 8.138589 7.046343 28 C 10.083483 11.000246 10.732554 9.483767 8.412424 29 C 10.820357 11.833868 11.693944 10.504704 9.356069 30 C 10.279691 11.387064 11.407484 10.316212 9.085425 31 C 8.923727 10.050495 10.126349 9.084725 7.825782 32 H 8.966926 9.530619 9.244581 8.346150 7.705278 33 H 8.978246 10.028561 10.214624 9.380195 8.252440 34 H 5.148990 6.027405 5.843888 4.703074 3.517477 35 H 6.802518 8.064237 8.377825 7.511464 6.139639 36 H 2.909789 4.235113 5.267333 5.289127 4.294388 37 H 1.080588 2.125968 3.378654 3.863281 3.393462 38 H 2.140059 1.080148 2.152093 3.399789 3.862695 39 H 3.863088 3.400100 2.151065 1.080278 2.141433 40 H 3.386451 3.862179 3.383944 2.136441 1.079648 41 H 8.286178 9.086799 8.704940 7.418085 6.423258 42 H 11.894910 12.899757 12.734062 11.525413 10.396500 43 H 10.990643 12.148226 12.253401 11.212082 9.951460 44 H 6.708137 7.877823 8.206599 7.445353 6.197524 45 H 5.310769 6.356211 6.568144 5.796556 4.630793 46 H 6.362608 7.338368 7.212594 6.061770 4.842066 47 H 6.749090 7.894590 8.044762 7.085272 5.784691 48 H 7.780631 8.868275 8.852725 7.736752 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398450 1.382432 0.000000 29 C 2.817456 2.425230 1.382131 0.000000 30 C 2.437831 2.783549 2.376681 1.387995 0.000000 31 C 1.390011 2.373277 2.711005 2.385969 1.380411 32 H 5.138153 5.137165 5.712134 6.258670 6.254252 33 H 3.394456 4.308356 4.738091 4.449336 3.558537 34 H 3.181727 3.591581 4.973231 5.854994 5.614893 35 H 2.709736 3.938248 4.876725 4.949916 4.039016 36 H 7.234979 8.256490 9.528786 9.938563 9.113657 37 H 8.326351 9.154222 10.513595 11.135872 10.473015 38 H 10.034459 10.646272 12.028663 12.830232 12.335291 39 H 8.100599 8.172203 9.469050 10.584114 10.535670 40 H 5.845225 6.097135 7.445334 8.444254 8.269817 41 H 2.141713 1.078128 2.141726 3.396442 3.861580 42 H 3.896846 3.396547 2.140673 1.079626 2.158267 43 H 3.400998 3.862810 3.370968 2.159096 1.079826 44 H 2.899026 4.197831 5.176405 5.237192 4.263597 45 H 3.443746 4.433346 5.668848 6.124755 5.451751 46 H 3.359988 3.611590 4.716459 5.485134 5.324267 47 H 3.995925 4.610986 5.522531 5.912958 5.448129 48 H 2.664150 3.038857 3.795234 4.214854 3.949818 31 32 33 34 35 31 C 0.000000 32 H 5.716878 0.000000 33 H 2.932401 4.152789 0.000000 34 H 4.416180 5.389035 5.246737 0.000000 35 H 2.804365 7.004413 4.399124 3.488489 0.000000 36 H 7.763786 9.349278 8.016385 5.250098 5.199820 37 H 9.098954 9.416014 9.050955 5.696601 6.828928 38 H 10.984169 10.352160 10.833000 7.057448 8.936661 39 H 9.376956 8.350126 9.752592 4.963608 8.037995 40 H 7.066934 7.169644 7.724430 2.690499 5.584978 41 H 3.358329 5.064489 5.007717 3.154402 4.414014 42 H 3.376739 6.942175 5.223118 6.904345 5.947244 43 H 2.129389 6.932902 3.785414 6.532425 4.530590 44 H 2.972092 5.153427 2.541072 3.533808 2.451125 45 H 4.130983 4.682513 3.705024 2.395676 3.255583 46 H 4.353237 7.438528 6.392251 2.552600 3.054034 47 H 4.500949 8.579591 6.691655 3.836857 2.508528 48 H 3.199533 7.595031 5.775177 3.652389 2.478164 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686116 2.449297 0.000000 39 H 6.304115 4.943527 4.291546 0.000000 40 H 4.768870 4.285826 4.942320 2.465971 0.000000 41 H 8.175697 8.844669 10.137998 7.347735 5.422048 42 H 10.993769 12.213871 13.900896 11.566105 9.465765 43 H 9.610547 11.099415 13.062782 11.485285 9.182092 44 H 5.522547 6.719807 8.685325 7.982841 5.776910 45 H 4.826536 5.503598 7.206870 6.318224 4.271971 46 H 5.799951 6.801982 8.358382 6.287415 3.970990 47 H 5.429621 6.936400 8.818184 7.499966 5.133363 48 H 6.718180 8.072315 9.856932 7.990555 5.625204 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657829 6.246657 4.715710 0.000000 45 H 4.478385 7.181640 6.118499 1.767060 0.000000 46 H 3.371297 6.436784 6.187856 4.651680 4.332070 47 H 4.720056 6.816386 6.074739 4.766637 4.906464 48 H 3.315745 5.103930 4.705208 4.427658 4.777059 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768935 1.766950 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389022 0.0704149 0.0657453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6617773097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6219248563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000061 -0.000009 0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2904. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3462 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2904. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000075 0.000005739 0.000002335 2 9 0.000003063 0.000004412 0.000001757 3 9 -0.000001766 -0.000002863 -0.000002086 4 8 -0.000001485 -0.000001898 -0.000000516 5 7 0.000005009 0.000000943 -0.000000282 6 7 0.000004940 -0.000004564 -0.000001690 7 7 0.000008505 -0.000002646 -0.000000736 8 7 -0.000002360 0.000002085 0.000000439 9 7 -0.000004284 -0.000007397 -0.000003454 10 6 0.000006027 -0.000005342 -0.000000624 11 6 0.000005818 -0.000001503 0.000001525 12 6 0.000002640 -0.000001214 0.000000635 13 6 0.000000667 0.000002499 -0.000000554 14 6 -0.000002158 0.000001704 0.000000753 15 6 -0.000003336 0.000004406 0.000001564 16 6 0.000001106 0.000002698 0.000000859 17 6 -0.000000561 0.000004372 0.000001686 18 6 -0.000000837 0.000001110 0.000000542 19 6 -0.000001880 -0.000006282 -0.000002485 20 6 -0.000001599 -0.000000399 -0.000000231 21 6 -0.000000909 0.000000170 -0.000000715 22 6 -0.000000643 -0.000002300 -0.000001169 23 6 -0.000003789 -0.000003617 -0.000001721 24 6 -0.000003362 -0.000004417 -0.000001730 25 6 -0.000003665 -0.000002121 -0.000000984 26 6 0.000000348 0.000000553 0.000000560 27 6 -0.000000969 -0.000000806 -0.000000858 28 6 -0.000002988 -0.000000448 0.000001600 29 6 0.000000187 0.000001092 -0.000000264 30 6 0.000001706 0.000002603 0.000000793 31 6 0.000001151 0.000002681 0.000002103 32 1 0.000006649 -0.000006437 -0.000001834 33 1 0.000006922 0.000000615 0.000001060 34 1 -0.000001360 -0.000000947 -0.000000748 35 1 -0.000000213 0.000004732 0.000002035 36 1 0.000000240 0.000004837 0.000002030 37 1 0.000000171 0.000001798 0.000000650 38 1 -0.000000713 -0.000001697 -0.000000782 39 1 -0.000004589 -0.000005862 -0.000002739 40 1 -0.000003592 -0.000002395 -0.000001546 41 1 -0.000002273 -0.000002297 -0.000001452 42 1 -0.000000349 0.000001043 0.000000489 43 1 0.000002338 0.000004240 0.000001937 44 1 0.000004029 0.000002637 0.000001087 45 1 0.000003197 0.000000326 0.000000567 46 1 -0.000005420 0.000001657 0.000000025 47 1 -0.000005432 0.000004952 0.000001277 48 1 -0.000004254 0.000003550 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008505 RMS 0.000002888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001357 RMS 0.000000276 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.11D-10 DEPred=-2.64D-10 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.64D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00261 0.00347 0.00404 0.00732 Eigenvalues --- 0.00862 0.01111 0.01315 0.01680 0.01781 Eigenvalues --- 0.01839 0.01878 0.01933 0.02117 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02230 0.02239 Eigenvalues --- 0.02251 0.02258 0.02262 0.02272 0.02282 Eigenvalues --- 0.02297 0.02306 0.02314 0.02320 0.02476 Eigenvalues --- 0.02544 0.02639 0.02698 0.03843 0.04556 Eigenvalues --- 0.04771 0.05004 0.05385 0.05497 0.05607 Eigenvalues --- 0.05696 0.05977 0.06010 0.06599 0.07236 Eigenvalues --- 0.07578 0.08320 0.08713 0.09606 0.12735 Eigenvalues --- 0.15367 0.15684 0.15883 0.15976 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16042 0.16106 0.16167 0.16332 0.16932 Eigenvalues --- 0.19015 0.19667 0.20795 0.22030 0.22359 Eigenvalues --- 0.22724 0.23000 0.23325 0.23575 0.23957 Eigenvalues --- 0.24092 0.24547 0.24902 0.24991 0.25053 Eigenvalues --- 0.25167 0.25386 0.25797 0.26096 0.26698 Eigenvalues --- 0.29557 0.29976 0.30943 0.31086 0.32258 Eigenvalues --- 0.33565 0.34270 0.34707 0.34961 0.35018 Eigenvalues --- 0.35059 0.35146 0.35366 0.35834 0.35950 Eigenvalues --- 0.35965 0.35997 0.36034 0.36045 0.36194 Eigenvalues --- 0.36397 0.36466 0.36592 0.36922 0.38497 Eigenvalues --- 0.39450 0.40512 0.41512 0.42211 0.42927 Eigenvalues --- 0.43563 0.43837 0.46102 0.46224 0.46963 Eigenvalues --- 0.47081 0.47352 0.47588 0.47870 0.48272 Eigenvalues --- 0.48852 0.49292 0.50081 0.52595 0.52760 Eigenvalues --- 0.53647 0.54020 0.54806 0.56820 0.60258 Eigenvalues --- 0.64587 0.67873 1.28903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-7.45943758D-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= 2.10596371D-03 Quartic linear search produced a step of 0.18749. Iteration 1 RMS(Cart)= 0.00003101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 -0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 -0.00000 -0.00000 2.65523 R6 1.83801 -0.00000 -0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 -0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72589 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49197 0.00000 0.00000 0.00000 0.00000 2.49197 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 -0.00000 0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94835 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88951 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 -0.00000 -0.00000 -0.00000 2.83393 R25 2.05905 -0.00000 0.00000 -0.00000 0.00000 2.05905 R26 2.05672 -0.00000 -0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 -0.00000 -0.00000 -0.00000 2.64355 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 -0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 -0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 -0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 -0.00000 0.00000 0.00000 1.56210 A2 1.85418 -0.00000 0.00000 -0.00000 -0.00000 1.85418 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 -0.00000 0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 -0.00000 -0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 -0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 -0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15043 -0.00000 -0.00000 -0.00000 -0.00000 2.15043 A12 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 -0.00000 -0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87798 -0.00000 -0.00000 -0.00000 -0.00000 1.87797 A17 1.88564 -0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 -0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 -0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92782 -0.00000 0.00000 -0.00001 -0.00001 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 -0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 -0.00000 0.00000 0.00000 1.91477 A27 1.94189 -0.00000 0.00000 -0.00000 0.00000 1.94189 A28 1.91651 -0.00000 -0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91162 -0.00000 -0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 -0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89720 -0.00000 0.00000 0.00000 0.00000 1.89720 A38 1.89409 -0.00000 -0.00000 -0.00000 -0.00000 1.89409 A39 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0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 -0.00000 0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 -0.00000 -0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 -0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09044 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 -0.00000 -0.00000 -0.00000 2.10335 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14023 0.00000 -0.00000 0.00000 0.00000 2.14023 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.025523D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902618 8.103316 6.707149 2 9 0 -1.697562 11.031060 3.033296 3 9 0 2.321371 9.169053 -0.073994 4 8 0 1.177223 8.315239 4.492744 5 7 0 1.079579 11.286806 4.980648 6 7 0 2.365568 11.070368 5.324660 7 7 0 2.158151 13.025391 4.211683 8 7 0 -0.480590 7.326333 6.511786 9 7 0 3.577259 4.015106 12.028389 10 6 0 2.968207 12.140266 4.843263 11 6 0 0.976843 12.448656 4.315836 12 6 0 0.046909 10.313878 5.240955 13 6 0 0.063459 9.133626 4.239667 14 6 0 -1.258226 8.319413 4.395995 15 6 0 -1.262752 7.089760 3.487173 16 6 0 -1.428020 7.895510 5.824433 17 6 0 -2.170538 7.374890 8.072387 18 6 0 -0.877240 7.027825 7.795494 19 6 0 2.820836 4.525187 11.312915 20 6 0 0.069072 6.385243 8.712450 21 6 0 -0.209541 6.270291 10.078505 22 6 0 0.686233 5.659408 10.933956 23 6 0 1.889851 5.153172 10.432451 24 6 0 2.181550 5.265138 9.070322 25 6 0 1.275842 5.875766 8.223198 26 6 0 0.192919 9.629569 2.812039 27 6 0 1.221433 9.171283 1.995201 28 6 0 1.317935 9.627555 0.693810 29 6 0 0.424503 10.533150 0.153473 30 6 0 -0.603813 11.000333 0.960217 31 6 0 -0.697595 10.542461 2.259099 32 1 0 4.028966 12.289580 4.958942 33 1 0 0.036890 12.824683 3.947676 34 1 0 0.991240 7.853643 5.328418 35 1 0 -2.085157 8.975317 4.125430 36 1 0 -2.727350 7.232306 8.982134 37 1 0 -1.127895 6.671729 10.482416 38 1 0 0.464218 5.577232 11.987843 39 1 0 3.110971 4.872881 8.683914 40 1 0 1.495147 5.957210 7.169199 41 1 0 1.937582 8.464207 2.381898 42 1 0 0.535055 10.864527 -0.868075 43 1 0 -1.328223 11.713643 0.596287 44 1 0 -0.907556 10.831591 5.209635 45 1 0 0.199227 9.921182 6.243408 46 1 0 -0.412432 6.452197 3.721721 47 1 0 -2.178363 6.518438 3.627705 48 1 0 -1.197924 7.387593 2.442202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626109 5.410559 0.000000 4 O 4.646891 4.215455 4.784681 0.000000 5 N 5.382685 3.401485 5.619282 3.012938 0.000000 6 N 6.202294 4.664860 5.723846 3.113677 1.348687 7 N 7.487693 4.498052 5.767583 4.819414 2.185705 8 N 2.551095 5.225506 7.390474 2.793351 4.523699 9 N 9.328336 12.568175 13.213936 9.002069 10.430085 10 C 7.364619 5.125985 5.781515 4.238079 2.077061 11 C 6.296870 3.287389 5.642177 4.142051 1.342544 12 C 3.966864 2.903668 5.893428 2.414951 1.442482 13 C 3.993446 2.856008 4.868993 1.405089 2.493539 14 C 2.844671 3.066430 5.789318 2.437374 3.822640 15 C 3.752959 3.991104 5.463635 2.909716 5.033108 16 C 1.731129 4.206516 7.104315 2.955818 4.301269 17 C 1.711847 6.243694 9.474164 4.990551 5.951906 18 C 2.538372 6.275137 8.760412 4.097122 5.467304 19 C 8.171537 11.458376 12.307585 7.973750 9.425978 20 C 3.975419 7.547013 9.488101 4.770619 6.242819 21 C 4.688143 8.632154 10.857328 6.107835 7.267420 22 C 6.059574 9.846702 11.669030 6.984534 8.201476 23 C 6.748998 10.107748 11.256060 6.766581 8.246220 24 C 6.283996 9.205382 9.943773 5.591602 7.362082 25 C 4.971912 7.896408 8.987895 4.458367 6.311259 26 C 5.204198 2.363694 3.615463 2.349700 2.869750 27 C 6.352228 3.613440 2.343381 2.640547 3.661756 28 C 7.503106 4.066478 1.344110 4.021675 4.602924 29 C 7.741091 3.611711 2.347469 4.931023 4.929375 30 C 6.834064 2.344118 3.602760 4.781273 4.368037 31 C 5.531428 1.355745 4.055087 3.669419 3.334551 32 H 8.284195 6.171313 6.163117 4.913773 3.115270 33 H 6.208599 2.657348 5.895449 4.683220 2.125864 34 H 4.138280 4.753232 5.717133 0.972631 3.451862 35 H 2.844978 2.359887 6.090171 3.348693 4.011226 36 H 2.442322 7.132998 10.547702 6.047566 6.851537 37 H 4.410410 8.649720 11.382963 6.625018 7.512744 38 H 6.752956 10.705206 12.721560 8.011339 9.059728 39 H 7.106797 9.642336 9.786803 5.758047 7.679789 40 H 4.915241 7.283065 7.966331 3.581171 5.776421 41 H 6.501197 4.497480 2.583700 2.248557 3.931506 42 H 8.765037 4.498112 2.587686 5.970731 5.889175 43 H 7.270200 2.557605 4.499305 5.745327 5.020191 44 H 3.696797 2.323865 6.411453 3.345484 2.051429 45 H 3.625070 3.890303 6.706621 2.569115 2.057792 46 H 4.223742 4.805359 5.409477 2.567568 5.213870 47 H 3.538270 4.576925 6.401245 3.903427 5.931439 48 H 4.648442 3.724766 4.678705 3.272089 5.180211 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850535 6.688250 0.000000 9 N 9.807390 12.012493 7.606791 0.000000 10 C 1.318938 1.355925 6.152407 10.863480 0.000000 11 C 2.201354 1.318696 5.760599 11.720512 2.082982 12 C 2.440382 3.587345 3.289178 9.909952 3.468116 13 C 3.198107 4.419769 2.953781 9.960433 4.223952 14 C 4.643497 5.818233 2.463229 10.008117 5.715042 15 C 5.690896 6.889064 3.133054 10.287447 6.726633 16 C 4.972003 6.463534 1.301553 8.865631 6.189302 17 C 6.463963 8.097576 2.300816 7.744370 7.716394 18 C 5.741340 7.617617 1.376351 6.843715 7.045578 19 C 8.882898 11.095951 6.465035 1.159423 9.993375 20 C 6.221046 8.289314 2.455749 5.377766 7.516374 21 C 7.229867 9.255104 3.729635 4.819519 8.483068 22 C 7.972632 10.080338 4.867823 3.501363 9.181801 23 C 7.831286 10.037020 5.070821 2.586418 9.012288 24 C 6.911190 9.155788 4.228667 3.501534 8.108898 25 C 6.047555 8.245475 2.849233 4.820586 7.316557 26 C 3.620714 4.165663 4.409835 11.310043 4.258132 27 C 4.000108 4.543609 5.167230 11.523929 4.469624 28 C 4.962259 4.962528 6.509928 12.848222 5.123970 29 C 5.549550 5.068123 7.178511 13.908213 5.572017 30 C 5.279251 4.722429 6.658332 13.739694 5.397853 31 C 4.365698 4.258264 5.336284 12.502791 4.761196 32 H 2.094545 2.144706 6.883403 10.892568 1.077444 33 H 3.224352 2.147028 6.088867 12.467589 3.140561 34 H 3.498015 5.418095 1.960791 8.143185 4.745409 35 H 5.063235 5.866532 3.314887 10.914367 6.005720 36 H 7.351575 8.954616 3.340567 7.705721 8.582406 37 H 7.625927 9.512582 4.075955 5.620156 8.859063 38 H 8.842380 10.900144 5.825737 3.483232 10.019400 39 H 7.088657 9.347306 4.861777 3.484066 8.221062 40 H 5.504938 7.690622 2.492033 5.631934 6.768313 41 H 3.954124 4.919468 4.919176 10.748852 4.542457 42 H 6.460890 5.753930 8.246981 14.916043 6.337753 43 H 6.034517 5.191009 7.413508 14.629565 6.056246 44 H 3.283837 3.899644 3.763606 10.633600 4.107115 45 H 2.618733 4.195402 2.695815 8.930780 3.814707 46 H 5.622651 7.074945 2.924589 9.531934 6.711237 47 H 6.651844 7.841353 3.442826 10.486436 7.718141 48 H 5.879614 6.795518 4.132775 11.228135 6.760890 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439404 1.547853 0.000000 14 C 4.696020 2.528879 1.560203 0.000000 15 C 5.866875 3.896909 2.549994 1.529059 0.000000 16 C 5.365666 2.892122 2.503782 1.499654 2.477767 17 C 7.054132 4.644537 4.772173 3.903882 4.682901 18 C 6.703062 4.263550 4.238303 3.656494 4.325978 19 C 10.730367 8.835854 8.880973 8.881367 9.192114 20 C 7.544484 5.242704 5.249708 4.912690 5.438163 21 C 8.531591 6.310170 6.508859 6.131033 6.725060 22 C 9.485666 7.381266 7.567797 7.321304 7.829369 23 C 9.564028 7.548572 7.584872 7.508280 7.869317 24 C 8.698240 6.686593 6.541157 6.558201 6.809112 25 C 7.652434 5.486427 5.286969 5.200038 5.508917 26 C 3.289862 2.527693 1.516853 2.516197 3.004233 27 C 4.023226 3.635925 2.525856 3.555025 3.567898 28 C 4.603697 4.771066 3.793518 4.696170 4.572004 29 C 4.615138 5.106186 4.334282 5.072593 5.081075 30 C 3.981996 4.383991 3.832055 4.406831 4.702371 31 C 3.266112 3.081883 2.546894 3.134099 3.707926 32 H 3.123194 4.454178 5.118852 6.635777 7.563498 33 H 1.077242 2.824325 3.702684 4.709117 5.898345 34 H 4.705281 2.636696 1.919508 2.479204 3.009016 35 H 4.634240 2.753515 2.157466 1.089601 2.153845 36 H 7.918692 5.584713 5.821909 4.936882 5.688582 37 H 8.708014 6.489863 6.815583 6.306851 7.009019 38 H 10.312077 8.254117 8.534798 8.253637 8.805200 39 H 9.001498 7.130700 6.869687 7.025291 7.144936 40 H 7.109795 4.979566 4.552088 4.566369 4.737720 41 H 4.531994 3.894886 2.722456 3.780309 3.654158 42 H 5.438526 6.153190 5.413635 6.115872 6.037314 43 H 4.437185 5.042149 4.676268 5.095436 5.453604 44 H 2.639078 1.086283 2.183299 2.663836 4.134530 45 H 3.272360 1.087347 2.157234 2.846537 4.213213 46 H 6.183896 4.175122 2.772147 2.157894 1.088367 47 H 6.752505 4.686126 3.498495 2.163430 1.088348 48 H 5.818459 4.236245 2.805458 2.165462 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423978 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715911 6.598154 5.684295 0.000000 20 C 3.586479 2.530797 1.466025 4.218344 0.000000 21 C 4.714144 3.014988 2.496361 3.708415 1.398908 22 C 5.964683 4.392334 3.763902 2.446753 2.417191 23 C 6.305752 5.195448 4.257306 1.426996 2.791350 24 C 5.521200 4.938380 3.753459 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835222 6.191992 5.722686 10.257951 6.734675 27 C 4.828066 7.187815 6.530103 10.533950 7.362839 28 C 6.071536 8.466837 7.874725 11.876795 8.739041 29 C 6.522943 8.911680 8.507780 12.898495 9.517750 30 C 5.829224 8.135197 7.910537 12.682039 9.047041 31 C 4.500165 6.782137 6.560229 11.426222 7.714661 32 H 7.059435 8.501856 7.733236 10.105362 8.039327 33 H 5.474023 7.182354 7.017471 11.440224 8.010649 34 H 2.469940 4.213716 3.203070 7.088035 3.802403 35 H 2.117646 4.259944 4.326795 9.774066 5.691216 36 H 3.478386 1.076109 2.207450 6.598743 2.934319 37 H 4.825403 2.718414 2.721981 4.570542 2.155825 38 H 6.851466 5.050179 4.634600 2.667578 3.396648 39 H 6.157544 5.876082 4.619405 2.667718 3.397234 40 H 3.756369 4.032717 2.677066 4.580232 2.144417 41 H 4.847860 7.102459 6.268448 9.800974 6.920211 42 H 7.580131 9.971441 9.579785 13.920795 10.586198 43 H 6.474690 8.684833 8.601677 13.554877 9.808995 44 H 3.044575 4.662537 4.599589 9.535285 5.744000 45 H 2.631886 3.929956 3.455324 7.854266 4.314623 46 H 2.745172 4.782320 4.140413 8.473111 5.014350 47 H 2.699065 4.526452 4.395778 9.382297 5.560876 48 H 3.427887 5.713591 5.374942 10.150534 6.475029 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015501 9.053788 8.999355 7.884734 6.674159 27 C 8.706506 9.618786 9.369054 8.138620 7.046370 28 C 10.083496 11.000265 10.732581 9.483800 8.412453 29 C 10.820362 11.833879 11.693964 10.504731 9.356092 30 C 10.279685 11.387062 11.407492 10.316226 9.085438 31 C 8.923718 10.050490 10.126351 9.084734 7.825789 32 H 8.966979 9.530679 9.244643 8.346207 7.705327 33 H 8.978187 10.028505 10.214590 9.380181 8.252426 34 H 5.149000 6.027417 5.843902 4.703089 3.517491 35 H 6.802514 8.064235 8.377827 7.511470 6.139644 36 H 2.909788 4.235111 5.267330 5.289124 4.294384 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080277 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079648 41 H 8.286203 9.086830 8.704977 7.418125 6.423294 42 H 11.894916 12.899769 12.734085 11.525443 10.396525 43 H 10.990631 12.148218 12.253403 11.212091 9.951468 44 H 6.708098 7.877785 8.206566 7.445326 6.197499 45 H 5.310750 6.356189 6.568120 5.796533 4.630773 46 H 6.362621 7.338386 7.212618 6.061797 4.842090 47 H 6.749123 7.894628 8.044804 7.085315 5.784731 48 H 7.780641 8.868289 8.852743 7.736771 6.467229 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398449 1.382431 0.000000 29 C 2.817457 2.425230 1.382132 0.000000 30 C 2.437831 2.783548 2.376680 1.387995 0.000000 31 C 1.390011 2.373277 2.711004 2.385970 1.380412 32 H 5.138103 5.137098 5.712041 6.258572 6.254166 33 H 3.394521 4.308438 4.738180 4.449421 3.558605 34 H 3.181728 3.591588 4.973237 5.854998 5.614894 35 H 2.709736 3.938251 4.876727 4.949917 4.039015 36 H 7.234978 8.256498 9.528791 9.938561 9.113649 37 H 8.326347 9.154230 10.513600 11.135869 10.473001 38 H 10.034461 10.646289 12.028679 12.830238 12.335285 39 H 8.100619 8.172239 9.469090 10.584147 10.535691 40 H 5.845243 6.097167 7.445368 8.444283 8.269836 41 H 2.141714 1.078128 2.141724 3.396441 3.861580 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862810 3.370968 2.159096 1.079826 44 H 2.899028 4.197833 5.176406 5.237195 4.263600 45 H 3.443744 4.433342 5.668841 6.124750 5.451748 46 H 3.360010 3.611623 4.716494 5.485165 5.324291 47 H 3.995926 4.610994 5.522540 5.912962 5.448127 48 H 2.664147 3.038856 3.795240 4.214864 3.949828 31 32 33 34 35 31 C 0.000000 32 H 5.716813 0.000000 33 H 2.932456 4.152790 0.000000 34 H 4.416178 5.389047 5.246758 0.000000 35 H 2.804365 7.004397 4.399125 3.488488 0.000000 36 H 7.763777 9.349326 8.016325 5.250106 5.199814 37 H 9.098938 9.416062 9.050878 5.696608 6.828919 38 H 10.984160 10.352221 10.832933 7.057459 8.936656 39 H 9.376970 8.350183 9.752593 4.963623 8.038003 40 H 7.066947 7.169685 7.724436 2.690512 5.584987 41 H 3.358330 5.064437 5.007799 3.154415 4.414019 42 H 3.376739 6.942068 5.223202 6.904350 5.947244 43 H 2.129389 6.932815 3.785466 6.532424 4.530588 44 H 2.972094 5.153428 2.541049 3.533795 2.451122 45 H 4.130980 4.682527 3.705004 2.395664 3.255596 46 H 4.353257 7.438533 6.392302 2.552611 3.054034 47 H 4.500946 8.579580 6.691670 3.836871 2.508520 48 H 3.199539 7.594987 5.775220 3.652380 2.478166 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304111 4.943526 4.291544 0.000000 40 H 4.768866 4.285824 4.942319 2.465972 0.000000 41 H 8.175713 8.844689 10.138027 7.347780 5.422088 42 H 10.993767 12.213868 13.900903 11.566142 9.465796 43 H 9.610534 11.099395 13.062768 11.485302 9.182108 44 H 5.522523 6.719764 8.685284 7.982819 5.776891 45 H 4.826544 5.503579 7.206848 6.318201 4.271952 46 H 5.799944 6.801990 8.358399 6.287445 3.971017 47 H 5.429632 6.936428 8.818220 7.500011 5.133404 48 H 6.718182 8.072323 9.856945 7.990576 5.625222 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517371 0.000000 44 H 4.657833 6.246660 4.715713 0.000000 45 H 4.478383 7.181634 6.118496 1.767060 0.000000 46 H 3.371332 6.436817 6.187877 4.651680 4.332077 47 H 4.720069 6.816389 6.074733 4.766628 4.906476 48 H 3.315739 5.103941 4.705219 4.427654 4.777056 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768935 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389034 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6619984707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6221460129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000034 -0.000005 0.000003 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2001 60. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 -0.000000230 0.000005676 0.000002387 2 9 0.000003091 0.000004533 0.000001901 3 9 -0.000002194 -0.000002750 -0.000001832 4 8 -0.000000473 -0.000002040 -0.000000736 5 7 0.000004186 -0.000000412 -0.000000102 6 7 0.000004946 -0.000003745 -0.000000659 7 7 0.000008022 -0.000002768 0.000000503 8 7 -0.000002181 0.000001312 0.000000020 9 7 -0.000004078 -0.000007513 -0.000003651 10 6 0.000006376 -0.000004983 -0.000001873 11 6 0.000006146 -0.000002081 0.000000149 12 6 0.000003026 -0.000000178 0.000000631 13 6 -0.000000371 0.000002135 -0.000000009 14 6 -0.000001207 0.000003015 0.000000832 15 6 -0.000004083 0.000003936 0.000001428 16 6 0.000000168 0.000002643 0.000001611 17 6 -0.000000644 0.000004262 0.000001450 18 6 -0.000000799 0.000001842 0.000000635 19 6 -0.000002559 -0.000005871 -0.000002350 20 6 -0.000001688 -0.000000178 -0.000000290 21 6 -0.000000838 0.000000017 -0.000000086 22 6 -0.000001376 -0.000001935 -0.000001196 23 6 -0.000003008 -0.000004005 -0.000001842 24 6 -0.000003670 -0.000004168 -0.000002137 25 6 -0.000002926 -0.000002571 -0.000001212 26 6 0.000000528 0.000000506 0.000000522 27 6 -0.000000955 -0.000001157 -0.000000281 28 6 -0.000002535 -0.000000311 0.000000321 29 6 0.000000365 0.000000993 -0.000000010 30 6 0.000001401 0.000002651 0.000001381 31 6 0.000000901 0.000002816 0.000001188 32 1 0.000006704 -0.000006660 -0.000001878 33 1 0.000007114 0.000001129 0.000001267 34 1 -0.000001316 -0.000001124 -0.000000713 35 1 -0.000000255 0.000004633 0.000002057 36 1 0.000000259 0.000004853 0.000002057 37 1 0.000000191 0.000001672 0.000000697 38 1 -0.000000822 -0.000001668 -0.000000684 39 1 -0.000004424 -0.000005907 -0.000002860 40 1 -0.000003480 -0.000002472 -0.000001533 41 1 -0.000002336 -0.000002237 -0.000001195 42 1 -0.000000230 0.000001007 0.000000451 43 1 0.000002370 0.000004204 0.000001969 44 1 0.000004079 0.000002550 0.000001175 45 1 0.000003217 0.000000088 0.000000407 46 1 -0.000005140 0.000001713 0.000000072 47 1 -0.000005121 0.000005121 0.000001332 48 1 -0.000004154 0.000003429 0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008022 RMS 0.000002853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000886 RMS 0.000000183 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= -1.57D-10 DEPred=-1.03D-10 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.65D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00215 0.00256 0.00348 0.00376 0.00700 Eigenvalues --- 0.00859 0.01109 0.01324 0.01679 0.01768 Eigenvalues --- 0.01839 0.01876 0.01934 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02230 0.02240 Eigenvalues --- 0.02252 0.02258 0.02262 0.02271 0.02282 Eigenvalues --- 0.02297 0.02308 0.02314 0.02321 0.02540 Eigenvalues --- 0.02550 0.02686 0.02705 0.03808 0.04594 Eigenvalues --- 0.04787 0.04980 0.05366 0.05505 0.05616 Eigenvalues --- 0.05696 0.05964 0.06016 0.06623 0.07015 Eigenvalues --- 0.07576 0.08355 0.08584 0.09602 0.12745 Eigenvalues --- 0.15369 0.15660 0.15879 0.15977 0.15990 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16046 0.16130 0.16289 0.16333 0.16945 Eigenvalues --- 0.19052 0.19761 0.20405 0.22033 0.22293 Eigenvalues --- 0.22716 0.23013 0.23189 0.23576 0.23953 Eigenvalues --- 0.24157 0.24546 0.24909 0.24991 0.25063 Eigenvalues --- 0.25177 0.25451 0.25810 0.26054 0.26639 Eigenvalues --- 0.29454 0.30035 0.30962 0.31242 0.32312 Eigenvalues --- 0.33647 0.34271 0.34701 0.34948 0.35025 Eigenvalues --- 0.35068 0.35136 0.35345 0.35834 0.35949 Eigenvalues --- 0.35965 0.35997 0.36036 0.36041 0.36200 Eigenvalues --- 0.36396 0.36469 0.36596 0.36990 0.38532 Eigenvalues --- 0.39171 0.40867 0.41515 0.42226 0.42931 Eigenvalues --- 0.43549 0.44116 0.46111 0.46233 0.46864 Eigenvalues --- 0.47181 0.47434 0.47636 0.47868 0.48296 Eigenvalues --- 0.48864 0.49468 0.50153 0.52563 0.52841 Eigenvalues --- 0.53708 0.53971 0.54744 0.56615 0.60192 Eigenvalues --- 0.64848 0.67561 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.94050054D-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= 2.14590078D-03 Quartic linear search produced a step of 0.06409. Iteration 1 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65523 0.00000 -0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 -0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 -0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49197 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 -0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 -0.00000 0.00000 0.00000 2.83393 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 -0.00000 0.00000 0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 -0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 -0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 -0.00000 -0.00000 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1.89841 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 -0.00000 -0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 -0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94189 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 -0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 -0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91162 0.00000 -0.00000 0.00000 0.00000 1.91162 A32 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 -0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 -0.00000 -0.00000 -0.00000 1.89858 A37 1.89720 -0.00000 0.00000 -0.00000 -0.00000 1.89720 A38 1.89409 -0.00000 -0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 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-0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.925545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902625 8.103304 6.707144 2 9 0 -1.697561 11.031065 3.033298 3 9 0 2.321373 9.169056 -0.073991 4 8 0 1.177218 8.315233 4.492740 5 7 0 1.079580 11.286800 4.980651 6 7 0 2.365570 11.070354 5.324655 7 7 0 2.158155 13.025388 4.211697 8 7 0 -0.480594 7.326331 6.511785 9 7 0 3.577266 4.015122 12.028388 10 6 0 2.968212 12.140248 4.843256 11 6 0 0.976846 12.448654 4.315847 12 6 0 0.046907 10.313874 5.240956 13 6 0 0.063455 9.133624 4.239666 14 6 0 -1.258230 8.319410 4.395993 15 6 0 -1.262754 7.089759 3.487172 16 6 0 -1.428024 7.895505 5.824431 17 6 0 -2.170543 7.374882 8.072383 18 6 0 -0.877243 7.027823 7.795492 19 6 0 2.820843 4.525202 11.312914 20 6 0 0.069071 6.385245 8.712449 21 6 0 -0.209541 6.270295 10.078504 22 6 0 0.686235 5.659415 10.933955 23 6 0 1.889854 5.153183 10.432449 24 6 0 2.181552 5.265148 9.070321 25 6 0 1.275842 5.875771 8.223196 26 6 0 0.192916 9.629569 2.812039 27 6 0 1.221432 9.171282 1.995202 28 6 0 1.317935 9.627557 0.693813 29 6 0 0.424507 10.533156 0.153476 30 6 0 -0.603810 11.000339 0.960219 31 6 0 -0.697596 10.542464 2.259100 32 1 0 4.028973 12.289557 4.958929 33 1 0 0.036893 12.824691 3.947697 34 1 0 0.991237 7.853638 5.328415 35 1 0 -2.085162 8.975314 4.125430 36 1 0 -2.727356 7.232294 8.982130 37 1 0 -1.127896 6.671731 10.482415 38 1 0 0.464222 5.577241 11.987842 39 1 0 3.110974 4.872894 8.683912 40 1 0 1.495146 5.957215 7.169197 41 1 0 1.937579 8.464205 2.381898 42 1 0 0.535061 10.864535 -0.868071 43 1 0 -1.328218 11.713651 0.596291 44 1 0 -0.907556 10.831590 5.209635 45 1 0 0.199223 9.921176 6.243409 46 1 0 -0.412440 6.452191 3.721727 47 1 0 -2.178370 6.518441 3.627696 48 1 0 -1.197915 7.387591 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849857 0.000000 3 F 8.626110 5.410559 0.000000 4 O 4.646893 4.215456 4.784677 0.000000 5 N 5.382692 3.401484 5.619279 3.012939 0.000000 6 N 6.202301 4.664857 5.723833 3.113672 1.348687 7 N 7.487701 4.498055 5.767587 4.819417 2.185705 8 N 2.551095 5.225508 7.390473 2.793351 4.523696 9 N 9.328336 12.568170 13.213928 9.002065 10.430068 10 C 7.364627 5.125981 5.781497 4.238073 2.077062 11 C 6.296878 3.287392 5.642180 4.142054 1.342544 12 C 3.966871 2.903668 5.893426 2.414952 1.442483 13 C 3.993449 2.856008 4.868992 1.405090 2.493539 14 C 2.844671 3.066435 5.789319 2.437373 3.822640 15 C 3.752955 3.991110 5.463637 2.909711 5.033107 16 C 1.731130 4.206520 7.104315 2.955818 4.301270 17 C 1.711847 6.243699 9.474164 4.990552 5.951908 18 C 2.538372 6.275139 8.760411 4.097122 5.467300 19 C 8.171537 11.458371 12.307577 7.973745 9.425961 20 C 3.975418 7.547012 9.488098 4.770617 6.242810 21 C 4.688144 8.632153 10.857325 6.107834 7.267410 22 C 6.059574 9.846700 11.669025 6.984532 8.201463 23 C 6.748998 10.107744 11.256053 6.766576 8.246205 24 C 6.283995 9.205377 9.943766 5.591597 7.362067 25 C 4.971911 7.896406 8.987890 4.458363 6.311247 26 C 5.204200 2.363694 3.615463 2.349699 2.869750 27 C 6.352229 3.613440 2.343382 2.640544 3.661754 28 C 7.503108 4.066478 1.344111 4.021672 4.602921 29 C 7.741095 3.611711 2.347469 4.931021 4.929373 30 C 6.834070 2.344118 3.602760 4.781272 4.368036 31 C 5.531433 1.355745 4.055088 3.669419 3.334551 32 H 8.284203 6.171308 6.163092 4.913765 3.115271 33 H 6.208608 2.657358 5.895464 4.683228 2.125864 34 H 4.138283 4.753234 5.717130 0.972631 3.451861 35 H 2.844977 2.359894 6.090175 3.348694 4.011230 36 H 2.442322 7.133004 10.547703 6.047568 6.851540 37 H 4.410412 8.649720 11.382961 6.625017 7.512736 38 H 6.752957 10.705203 12.721555 8.011337 9.059716 39 H 7.106795 9.642330 9.786795 5.758041 7.679772 40 H 4.915239 7.283062 7.966326 3.581166 5.776409 41 H 6.501198 4.497481 2.583700 2.248554 3.931504 42 H 8.765042 4.498111 2.587686 5.970728 5.889173 43 H 7.270206 2.557605 4.499306 5.745326 5.020190 44 H 3.696807 2.323864 6.411451 3.345486 2.051428 45 H 3.625076 3.890303 6.706620 2.569118 2.057793 46 H 4.223732 4.805368 5.409488 2.567567 5.213872 47 H 3.538267 4.576927 6.401244 3.903426 5.931439 48 H 4.648442 3.724774 4.678700 3.272077 5.180207 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850529 6.688247 0.000000 9 N 9.807372 12.012470 7.606789 0.000000 10 C 1.318938 1.355925 6.152402 10.863459 0.000000 11 C 2.201353 1.318696 5.760596 11.720492 2.082982 12 C 2.440382 3.587346 3.289175 9.909941 3.468117 13 C 3.198102 4.419771 2.953781 9.960428 4.223947 14 C 4.643493 5.818237 2.463229 10.008115 5.715038 15 C 5.690889 6.889067 3.133053 10.287446 6.726625 16 C 4.972001 6.463536 1.301552 8.865629 6.189301 17 C 6.463965 8.097577 2.300816 7.744370 7.716397 18 C 5.741335 7.617612 1.376351 6.843714 7.045574 19 C 8.882879 11.095927 6.465033 1.159422 9.993354 20 C 6.221037 8.289302 2.455748 5.377766 7.516364 21 C 7.229858 9.255090 3.729634 4.819519 8.483059 22 C 7.972620 10.080320 4.867822 3.501363 9.181788 23 C 7.831270 10.036999 5.070819 2.586418 9.012270 24 C 6.911172 9.155769 4.228665 3.501534 8.108879 25 C 6.047540 8.245460 2.849231 4.820586 7.316542 26 C 3.620707 4.165668 4.409834 11.310036 4.258124 27 C 4.000097 4.543614 5.167229 11.523921 4.469610 28 C 4.962247 4.962532 6.509927 12.848214 5.123954 29 C 5.549540 5.068127 7.178511 13.908206 5.572003 30 C 5.279244 4.722434 6.658333 13.739687 5.397843 31 C 4.365693 4.258269 5.336284 12.502784 4.761189 32 H 2.094545 2.144705 6.883397 10.892546 1.077444 33 H 3.224352 2.147028 6.088867 12.467571 3.140561 34 H 3.498009 5.418095 1.960791 8.143181 4.745402 35 H 5.063235 5.866539 3.314887 10.914364 6.005721 36 H 7.351579 8.954618 3.340567 7.705721 8.582411 37 H 7.625921 9.512570 4.075954 5.620156 8.859057 38 H 8.842369 10.900125 5.825736 3.483231 10.019388 39 H 7.088636 9.347285 4.861775 3.484066 8.221038 40 H 5.504922 7.690608 2.492030 5.631934 6.768295 41 H 3.954112 4.919472 4.919175 10.748845 4.542442 42 H 6.460880 5.753934 8.246982 14.916035 6.337738 43 H 6.034511 5.191013 7.413509 14.629558 6.056237 44 H 3.283837 3.899643 3.763606 10.633591 4.107116 45 H 2.618736 4.195402 2.695811 8.930769 3.814710 46 H 5.622646 7.074952 2.924584 9.531929 6.711232 47 H 6.651839 7.841355 3.442833 10.486447 7.718135 48 H 5.879601 6.795519 4.132773 11.228129 6.760875 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439406 1.547852 0.000000 14 C 4.696024 2.528879 1.560203 0.000000 15 C 5.866879 3.896908 2.549992 1.529058 0.000000 16 C 5.365668 2.892122 2.503783 1.499654 2.477766 17 C 7.054133 4.644538 4.772174 3.903882 4.682899 18 C 6.703058 4.263547 4.238303 3.656493 4.325977 19 C 10.730348 8.835842 8.880967 8.881365 9.192113 20 C 7.544474 5.242697 5.249705 4.912689 5.438163 21 C 8.531580 6.310163 6.508856 6.131032 6.725060 22 C 9.485651 7.381257 7.567793 7.321302 7.829369 23 C 9.564011 7.548562 7.584867 7.508278 7.869316 24 C 8.698224 6.686582 6.541152 6.558198 6.809112 25 C 7.652422 5.486418 5.286965 5.200036 5.508916 26 C 3.289867 2.527692 1.516852 2.516198 3.004233 27 C 4.023230 3.635924 2.525855 3.555026 3.567898 28 C 4.603700 4.771064 3.793516 4.696170 4.572006 29 C 4.615142 5.106185 4.334282 5.072596 5.081079 30 C 3.982001 4.383991 3.832054 4.406834 4.702375 31 C 3.266117 3.081883 2.546894 3.134101 3.707929 32 H 3.123194 4.454179 5.118846 6.635772 7.563487 33 H 1.077242 2.824327 3.702692 4.709126 5.898357 34 H 4.705281 2.636696 1.919509 2.479205 3.009013 35 H 4.634247 2.753518 2.157468 1.089601 2.153845 36 H 7.918694 5.584715 5.821911 4.936882 5.688579 37 H 8.708004 6.489858 6.815581 6.306851 7.009020 38 H 10.312061 8.254109 8.534794 8.253636 8.805200 39 H 9.001480 7.130688 6.869681 7.025288 7.144935 40 H 7.109783 4.979556 4.552083 4.566367 4.737718 41 H 4.531997 3.894885 2.722455 3.780309 3.654157 42 H 5.438530 6.153189 5.413634 6.115874 6.037318 43 H 4.437189 5.042149 4.676267 5.095440 5.453610 44 H 2.639076 1.086283 2.183299 2.663838 4.134531 45 H 3.272360 1.087347 2.157234 2.846536 4.213210 46 H 6.183904 4.175123 2.772151 2.157894 1.088367 47 H 6.752508 4.686125 3.498494 2.163429 1.088349 48 H 5.818462 4.236242 2.805453 2.165462 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423978 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014989 2.496361 3.708415 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753458 2.446515 2.417699 25 C 4.140566 3.761336 2.479098 3.709100 1.398295 26 C 3.835222 6.191993 5.722685 10.257945 6.734672 27 C 4.828066 7.187815 6.530101 10.533942 7.362835 28 C 6.071536 8.466837 7.874724 11.876787 8.739038 29 C 6.522945 8.911682 8.507780 12.898488 9.517748 30 C 5.829227 8.135199 7.910538 12.682032 9.047040 31 C 4.500167 6.782139 6.560230 11.426215 7.714659 32 H 7.059433 8.501860 7.733233 10.105340 8.039318 33 H 5.474028 7.182355 7.017467 11.440206 8.010640 34 H 2.469941 4.213719 3.203070 7.088030 3.802401 35 H 2.117646 4.259943 4.326794 9.774063 5.691214 36 H 3.478386 1.076109 2.207450 6.598743 2.934318 37 H 4.825403 2.718416 2.721981 4.570542 2.155825 38 H 6.851465 5.050180 4.634600 2.667578 3.396647 39 H 6.157541 5.876082 4.619404 2.667717 3.397234 40 H 3.756366 4.032716 2.677065 4.580232 2.144417 41 H 4.847859 7.102458 6.268446 9.800966 6.920207 42 H 7.580133 9.971444 9.579785 13.920787 10.586196 43 H 6.474693 8.684837 8.601678 13.554870 9.808993 44 H 3.044579 4.662542 4.599589 9.535277 5.743996 45 H 2.631885 3.929956 3.455320 7.854254 4.314615 46 H 2.745165 4.782311 4.140406 8.473106 5.014344 47 H 2.699068 4.526455 4.395785 9.382308 5.560886 48 H 3.427887 5.713590 5.374941 10.150529 6.475026 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015498 9.053784 8.999349 7.884728 6.674155 27 C 8.706502 9.618781 9.369047 8.138613 7.046365 28 C 10.083493 11.000260 10.732575 9.483793 8.412448 29 C 10.820360 11.833874 11.693958 10.504725 9.356088 30 C 10.279683 11.387058 11.407486 10.316221 9.085434 31 C 8.923716 10.050486 10.126346 9.084728 7.825785 32 H 8.966971 9.530667 9.244625 8.346186 7.705311 33 H 8.978175 10.028490 10.214574 9.380167 8.252416 34 H 5.148999 6.027414 5.843898 4.703083 3.517487 35 H 6.802512 8.064232 8.377824 7.511467 6.139642 36 H 2.909789 4.235112 5.267330 5.289123 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286200 9.086825 8.704971 7.418119 6.423289 42 H 11.894913 12.899765 12.734078 11.525437 10.396521 43 H 10.990629 12.148214 12.253397 11.212086 9.951465 44 H 6.708094 7.877779 8.206559 7.445319 6.197493 45 H 5.310742 6.356179 6.568109 5.796521 4.630763 46 H 6.362615 7.338380 7.212612 6.061792 4.842084 47 H 6.749132 7.894638 8.044815 7.085325 5.784741 48 H 7.780640 8.868286 8.852738 7.736765 6.467223 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398449 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138093 5.137081 5.712020 6.258553 6.254154 33 H 3.394535 4.308452 4.738195 4.449437 3.558621 34 H 3.181728 3.591585 4.973234 5.854997 5.614894 35 H 2.709739 3.938253 4.876730 4.949922 4.039021 36 H 7.234980 8.256498 9.528791 9.938564 9.113652 37 H 8.326344 9.154227 10.513597 11.135867 10.473000 38 H 10.034457 10.646283 12.028673 12.830233 12.335281 39 H 8.100612 8.172231 9.469081 10.584140 10.535684 40 H 5.845238 6.097161 7.445362 8.444279 8.269832 41 H 2.141715 1.078128 2.141723 3.396441 3.861580 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862810 3.370968 2.159096 1.079826 44 H 2.899027 4.197831 5.176404 5.237194 4.263599 45 H 3.443744 4.433341 5.668840 6.124749 5.451747 46 H 3.360018 3.611632 4.716505 5.485178 5.324303 47 H 3.995924 4.610992 5.522538 5.912961 5.448126 48 H 2.664143 3.038849 3.795236 4.214866 3.949833 31 32 33 34 35 31 C 0.000000 32 H 5.716805 0.000000 33 H 2.932472 4.152790 0.000000 34 H 4.416178 5.389038 5.246763 0.000000 35 H 2.804370 7.004397 4.399138 3.488490 0.000000 36 H 7.763780 9.349333 8.016326 5.250108 5.199814 37 H 9.098936 9.416058 9.050866 5.696608 6.828917 38 H 10.984156 10.352210 10.832916 7.057457 8.936654 39 H 9.376963 8.350156 9.752579 4.963616 8.038000 40 H 7.066942 7.169666 7.724428 2.690506 5.584984 41 H 3.358331 5.064418 5.007811 3.154412 4.414021 42 H 3.376739 6.942048 5.223217 6.904348 5.947249 43 H 2.129389 6.932804 3.785480 6.532424 4.530594 44 H 2.972093 5.153429 2.541047 3.533797 2.451126 45 H 4.130980 4.682531 3.705002 2.395665 3.255596 46 H 4.353266 7.438525 6.392317 2.552608 3.054035 47 H 4.500945 8.579572 6.691679 3.836874 2.508515 48 H 3.199542 7.594968 5.775234 3.652371 2.478171 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768865 4.285824 4.942319 2.465972 0.000000 41 H 8.175713 8.844686 10.138022 7.347772 5.422082 42 H 10.993770 12.213867 13.900899 11.566134 9.465792 43 H 9.610538 11.099393 13.062764 11.485295 9.182104 44 H 5.522529 6.719761 8.685278 7.982810 5.776884 45 H 4.826546 5.503572 7.206838 6.318188 4.271941 46 H 5.799934 6.801983 8.358393 6.287441 3.971012 47 H 5.429635 6.936438 8.818231 7.500021 5.133412 48 H 6.718182 8.072323 9.856943 7.990569 5.625215 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246658 4.715711 0.000000 45 H 4.478382 7.181633 6.118495 1.767060 0.000000 46 H 3.371340 6.436830 6.187888 4.651683 4.332075 47 H 4.720068 6.816388 6.074733 4.766629 4.906476 48 H 3.315729 5.103944 4.705227 4.427655 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768935 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389032 0.0704149 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6623720708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6225196110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000013 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000045 0.000005830 0.000002345 2 9 0.000002909 0.000004374 0.000002027 3 9 -0.000002579 -0.000002586 -0.000001511 4 8 -0.000000757 -0.000001625 -0.000000614 5 7 0.000004533 -0.000000864 0.000000141 6 7 0.000005168 -0.000004508 -0.000001865 7 7 0.000007812 -0.000003865 -0.000001403 8 7 -0.000001831 0.000001592 0.000000235 9 7 -0.000003760 -0.000007543 -0.000003452 10 6 0.000005922 -0.000003894 0.000000179 11 6 0.000006246 -0.000000936 0.000000979 12 6 0.000003251 0.000000220 0.000000577 13 6 -0.000000099 0.000001284 0.000000259 14 6 -0.000001047 0.000003239 0.000000999 15 6 -0.000004211 0.000003569 0.000001055 16 6 -0.000000581 0.000002789 0.000001210 17 6 -0.000000393 0.000004155 0.000001525 18 6 -0.000001088 0.000001566 0.000000663 19 6 -0.000003184 -0.000005818 -0.000002652 20 6 -0.000001717 -0.000000198 -0.000000245 21 6 -0.000000822 -0.000000009 -0.000000047 22 6 -0.000001332 -0.000001888 -0.000001022 23 6 -0.000002713 -0.000004082 -0.000001810 24 6 -0.000003596 -0.000004210 -0.000002062 25 6 -0.000002783 -0.000002489 -0.000001288 26 6 0.000000419 0.000000700 0.000000383 27 6 -0.000001119 -0.000001012 -0.000000445 28 6 -0.000001916 -0.000000512 -0.000000178 29 6 0.000000148 0.000000914 0.000000218 30 6 0.000001373 0.000002739 0.000001288 31 6 0.000001303 0.000002818 0.000001139 32 1 0.000006695 -0.000006774 -0.000001846 33 1 0.000007059 0.000001087 0.000001255 34 1 -0.000001407 -0.000001064 -0.000000670 35 1 -0.000000170 0.000004738 0.000001932 36 1 0.000000227 0.000004904 0.000002023 37 1 0.000000177 0.000001639 0.000000658 38 1 -0.000000802 -0.000001685 -0.000000726 39 1 -0.000004465 -0.000005911 -0.000002845 40 1 -0.000003537 -0.000002545 -0.000001430 41 1 -0.000002396 -0.000002229 -0.000001182 42 1 -0.000000210 0.000001019 0.000000404 43 1 0.000002394 0.000004204 0.000001940 44 1 0.000004058 0.000002382 0.000001272 45 1 0.000003211 0.000000135 0.000000407 46 1 -0.000005147 0.000001765 0.000000075 47 1 -0.000005072 0.000005130 0.000001333 48 1 -0.000004216 0.000003453 0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007812 RMS 0.000002843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000765 RMS 0.000000111 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= -9.55D-12 DEPred=-2.93D-11 R= 3.26D-01 Trust test= 3.26D-01 RLast= 5.09D-05 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00208 0.00255 0.00341 0.00356 0.00673 Eigenvalues --- 0.00854 0.01106 0.01322 0.01678 0.01770 Eigenvalues --- 0.01841 0.01875 0.01935 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02240 Eigenvalues --- 0.02252 0.02257 0.02262 0.02272 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02321 0.02547 Eigenvalues --- 0.02573 0.02658 0.03002 0.03804 0.04616 Eigenvalues --- 0.04796 0.04979 0.05382 0.05509 0.05623 Eigenvalues --- 0.05696 0.05965 0.06029 0.06590 0.06974 Eigenvalues --- 0.07519 0.08446 0.08635 0.09610 0.12742 Eigenvalues --- 0.15436 0.15669 0.15880 0.15975 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16048 0.16131 0.16298 0.16445 0.16945 Eigenvalues --- 0.19063 0.19635 0.20416 0.22034 0.22284 Eigenvalues --- 0.22722 0.23026 0.23142 0.23579 0.23968 Eigenvalues --- 0.24137 0.24556 0.24924 0.24992 0.25067 Eigenvalues --- 0.25198 0.25453 0.25817 0.26056 0.26557 Eigenvalues --- 0.29418 0.30031 0.30980 0.31207 0.32390 Eigenvalues --- 0.33586 0.34215 0.34685 0.34946 0.35028 Eigenvalues --- 0.35083 0.35119 0.35337 0.35835 0.35949 Eigenvalues --- 0.35967 0.35997 0.36033 0.36041 0.36207 Eigenvalues --- 0.36399 0.36467 0.36604 0.36950 0.38516 Eigenvalues --- 0.39027 0.40866 0.41324 0.42216 0.42933 Eigenvalues --- 0.43481 0.44071 0.46111 0.46229 0.46849 Eigenvalues --- 0.47209 0.47492 0.47689 0.47884 0.48324 Eigenvalues --- 0.48863 0.49563 0.50150 0.52515 0.52918 Eigenvalues --- 0.53679 0.53860 0.54604 0.56367 0.60170 Eigenvalues --- 0.64854 0.67148 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.58469918D-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= 2.08041455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85418 -0.00000 0.00000 -0.00000 -0.00000 1.85418 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97133 -0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89720 -0.00000 0.00000 -0.00000 -0.00000 1.89720 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10335 0.00000 0.00000 -0.00000 -0.00000 2.10335 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14023 0.00000 0.00000 0.00000 0.00000 2.14023 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07784 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24440 -0.00000 0.00000 -0.00001 -0.00001 1.24439 D6 -0.85037 0.00000 0.00000 -0.00001 -0.00001 -0.85038 D7 -2.93368 -0.00000 0.00000 -0.00001 -0.00001 -2.93369 D8 0.00645 0.00000 0.00000 0.00001 0.00001 0.00646 D9 3.07605 0.00000 0.00000 0.00001 0.00001 3.07606 D10 -0.00818 0.00000 0.00000 0.00001 0.00001 -0.00817 D11 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0.00000 0.00000 -3.13833 D30 1.25039 -0.00000 0.00000 0.00001 0.00001 1.25040 D31 -2.92163 -0.00000 0.00000 0.00001 0.00001 -2.92161 D32 -0.81039 0.00000 0.00000 0.00001 0.00001 -0.81037 D33 -2.92512 -0.00000 0.00000 0.00001 0.00001 -2.92511 D34 -0.81395 -0.00000 0.00000 0.00001 0.00001 -0.81394 D35 1.29729 0.00000 0.00000 0.00001 0.00001 1.29730 D36 -0.84131 0.00000 0.00000 0.00001 0.00001 -0.84130 D37 1.26987 -0.00000 0.00000 0.00001 0.00001 1.26988 D38 -2.90208 0.00000 0.00000 0.00001 0.00001 -2.90207 D39 -0.98089 0.00000 0.00000 0.00000 0.00000 -0.98089 D40 1.14403 -0.00000 0.00000 0.00000 0.00000 1.14404 D41 -3.07597 -0.00000 0.00000 0.00000 0.00000 -3.07597 D42 -3.08330 0.00000 0.00000 0.00000 0.00000 -3.08330 D43 -0.95838 0.00000 0.00000 0.00000 0.00000 -0.95837 D44 1.10481 0.00000 0.00000 0.00000 0.00000 1.10481 D45 1.07354 0.00000 0.00000 0.00000 0.00000 1.07354 D46 -3.08472 -0.00000 0.00000 0.00000 0.00000 -3.08472 D47 -1.02154 0.00000 0.00000 0.00000 0.00000 -1.02154 D48 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0.00000 3.13682 D85 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12365 0.00000 0.00000 0.00000 0.00000 -3.12365 D88 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D89 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D90 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D91 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D92 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D93 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D96 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00906 -0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 -0.00000 -0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00116 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14152 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.287604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902625 8.103296 6.707139 2 9 0 -1.697553 11.031064 3.033310 3 9 0 2.321376 9.169069 -0.073994 4 8 0 1.177221 8.315217 4.492733 5 7 0 1.079583 11.286794 4.980643 6 7 0 2.365585 11.070340 5.324597 7 7 0 2.158133 13.025398 4.211689 8 7 0 -0.480593 7.326327 6.511785 9 7 0 3.577258 4.015131 12.028404 10 6 0 2.968209 12.140253 4.843217 11 6 0 0.976826 12.448666 4.315872 12 6 0 0.046918 10.313861 5.240958 13 6 0 0.063461 9.133614 4.239664 14 6 0 -1.258228 8.319405 4.395991 15 6 0 -1.262757 7.089755 3.487168 16 6 0 -1.428022 7.895499 5.824429 17 6 0 -2.170546 7.374874 8.072379 18 6 0 -0.877244 7.027818 7.795492 19 6 0 2.820837 4.525209 11.312926 20 6 0 0.069069 6.385243 8.712451 21 6 0 -0.209543 6.270302 10.078507 22 6 0 0.686232 5.659425 10.933961 23 6 0 1.889850 5.153186 10.432458 24 6 0 2.181548 5.265143 9.070329 25 6 0 1.275838 5.875763 8.223201 26 6 0 0.192922 9.629567 2.812040 27 6 0 1.221436 9.171284 1.995200 28 6 0 1.317940 9.627568 0.693814 29 6 0 0.424513 10.533172 0.153483 30 6 0 -0.603803 11.000350 0.960230 31 6 0 -0.697588 10.542468 2.259108 32 1 0 4.028973 12.289559 4.958858 33 1 0 0.036862 12.824709 3.947758 34 1 0 0.991242 7.853626 5.328410 35 1 0 -2.085158 8.975312 4.125430 36 1 0 -2.727360 7.232285 8.982125 37 1 0 -1.127896 6.671743 10.482416 38 1 0 0.464219 5.577257 11.987849 39 1 0 3.110968 4.872884 8.683922 40 1 0 1.495142 5.957201 7.169202 41 1 0 1.937583 8.464203 2.381891 42 1 0 0.535067 10.864556 -0.868061 43 1 0 -1.328210 11.713666 0.596307 44 1 0 -0.907547 10.831574 5.209646 45 1 0 0.199245 9.921163 6.243409 46 1 0 -0.412449 6.452180 3.721724 47 1 0 -2.178378 6.518445 3.627686 48 1 0 -1.197913 7.387589 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626113 5.410559 0.000000 4 O 4.646897 4.215455 4.784678 0.000000 5 N 5.382698 3.401469 5.619268 3.012949 0.000000 6 N 6.202323 4.664829 5.723772 3.113664 1.348687 7 N 7.487699 4.498029 5.767582 4.819437 2.185705 8 N 2.551095 5.225501 7.390481 2.793353 4.523698 9 N 9.328335 12.568161 13.213946 9.002070 10.430072 10 C 7.364640 5.125953 5.781460 4.238086 2.077062 11 C 6.296868 3.287380 5.642206 4.142081 1.342544 12 C 3.966875 2.903665 5.893422 2.414954 1.442483 13 C 3.993451 2.856007 4.868992 1.405090 2.493540 14 C 2.844670 3.066432 5.789323 2.437373 3.822640 15 C 3.752951 3.991109 5.463647 2.909710 5.033107 16 C 1.731130 4.206514 7.104320 2.955820 4.301273 17 C 1.711847 6.243691 9.474170 4.990557 5.951915 18 C 2.538372 6.275130 8.760418 4.097126 5.467305 19 C 8.171536 11.458362 12.307593 7.973749 9.425965 20 C 3.975418 7.547003 9.488108 4.770621 6.242814 21 C 4.688143 8.632140 10.857333 6.107837 7.267411 22 C 6.059574 9.846687 11.669035 6.984535 8.201464 23 C 6.748998 10.107735 11.256068 6.766581 8.246209 24 C 6.283996 9.205372 9.943784 5.591602 7.362075 25 C 4.971911 7.896401 8.987906 4.458369 6.311256 26 C 5.204201 2.363694 3.615463 2.349699 2.869741 27 C 6.352232 3.613440 2.343381 2.640544 3.661745 28 C 7.503109 4.066478 1.344111 4.021672 4.602907 29 C 7.741094 3.611711 2.347469 4.931022 4.929355 30 C 6.834067 2.344119 3.602760 4.781272 4.368016 31 C 5.531430 1.355745 4.055088 3.669418 3.334533 32 H 8.284222 6.171276 6.163030 4.913772 3.115271 33 H 6.208584 2.657362 5.895524 4.683261 2.125865 34 H 4.138288 4.753232 5.717133 0.972631 3.451868 35 H 2.844975 2.359890 6.090176 3.348694 4.011225 36 H 2.442322 7.132995 10.547709 6.047573 6.851548 37 H 4.410411 8.649703 11.382966 6.625019 7.512733 38 H 6.752956 10.705188 12.721564 8.011340 9.059714 39 H 7.106796 9.642328 9.786816 5.758048 7.679782 40 H 4.915240 7.283062 7.966344 3.581173 5.776421 41 H 6.501203 4.497481 2.583700 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889154 43 H 7.270201 2.557605 4.499306 5.745326 5.020169 44 H 3.696799 2.323864 6.411452 3.345485 2.051427 45 H 3.625091 3.890303 6.706613 2.569117 2.057795 46 H 4.223726 4.805370 5.409507 2.567570 5.213879 47 H 3.538264 4.576922 6.401253 3.903427 5.931439 48 H 4.648441 3.724777 4.678706 3.272070 5.180202 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850543 6.688253 0.000000 9 N 9.807403 12.012488 7.606790 0.000000 10 C 1.318938 1.355924 6.152416 10.863492 0.000000 11 C 2.201353 1.318697 5.760595 11.720491 2.082982 12 C 2.440383 3.587346 3.289169 9.909931 3.468118 13 C 3.198087 4.419776 2.953779 9.960427 4.223945 14 C 4.643487 5.818235 2.463230 10.008118 5.715037 15 C 5.690876 6.889070 3.133059 10.287457 6.726624 16 C 4.972012 6.463537 1.301552 8.865630 6.189310 17 C 6.463997 8.097581 2.300816 7.744369 7.716419 18 C 5.741362 7.617619 1.376351 6.843714 7.045596 19 C 8.882909 11.095943 6.465034 1.159422 9.993385 20 C 6.221067 8.289313 2.455748 5.377766 7.516390 21 C 7.229890 9.255094 3.729633 4.819518 8.483083 22 C 7.972653 10.080327 4.867822 3.501362 9.181814 23 C 7.831301 10.037014 5.070820 2.586418 9.012301 24 C 6.911200 9.155790 4.228667 3.501535 8.108912 25 C 6.047568 8.245480 2.849233 4.820587 7.316573 26 C 3.620667 4.165663 4.409835 11.310039 4.258103 27 C 4.000047 4.543613 5.167234 11.523931 4.469585 28 C 4.962187 4.962522 6.509932 12.848226 5.123916 29 C 5.549480 5.068103 7.178514 13.908213 5.571956 30 C 5.279191 4.722404 6.658332 13.739688 5.397798 31 C 4.365650 4.258247 5.336282 12.502783 4.761155 32 H 2.094546 2.144705 6.883417 10.892598 1.077444 33 H 3.224352 2.147028 6.088858 12.467554 3.140561 34 H 3.498011 5.418111 1.960795 8.143184 4.745417 35 H 5.063225 5.866529 3.314886 10.914364 6.005712 36 H 7.351616 8.954622 3.340567 7.705719 8.582436 37 H 7.625953 9.512567 4.075953 5.620155 8.859076 38 H 8.842402 10.900128 5.825735 3.483230 10.019413 39 H 7.088662 9.347313 4.861777 3.484067 8.221074 40 H 5.504946 7.690634 2.492034 5.631935 6.768328 41 H 3.954068 4.919482 4.919183 10.748860 4.542428 42 H 6.460817 5.753907 8.246985 14.916044 6.337687 43 H 6.034461 5.190975 7.413507 14.629556 6.056190 44 H 3.283841 3.899638 3.763590 10.633571 4.107115 45 H 2.618750 4.195403 2.695807 8.930754 3.814716 46 H 5.622639 7.074967 2.924588 9.531941 6.711242 47 H 6.651831 7.841354 3.442844 10.486467 7.718134 48 H 5.879574 6.795516 4.132776 11.228138 6.760863 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439420 1.547852 0.000000 14 C 4.696028 2.528880 1.560204 0.000000 15 C 5.866891 3.896908 2.549993 1.529058 0.000000 16 C 5.365666 2.892122 2.503783 1.499654 2.477766 17 C 7.054124 4.644539 4.772175 3.903882 4.682898 18 C 6.703053 4.263543 4.238303 3.656494 4.325981 19 C 10.730345 8.835832 8.880966 8.881367 9.192124 20 C 7.544470 5.242690 5.249705 4.912691 5.438170 21 C 8.531566 6.310153 6.508853 6.131032 6.725066 22 C 9.485639 7.381246 7.567790 7.321303 7.829377 23 C 9.564008 7.548552 7.584866 7.508280 7.869326 24 C 8.698231 6.686575 6.541153 6.558202 6.809122 25 C 7.652429 5.486413 5.286967 5.200039 5.508925 26 C 3.289884 2.527690 1.516852 2.516199 3.004237 27 C 4.023256 3.635921 2.525855 3.555029 3.567905 28 C 4.603722 4.771060 3.793516 4.696174 4.572015 29 C 4.615155 5.106180 4.334281 5.072598 5.081087 30 C 3.982002 4.383986 3.832053 4.406835 4.702381 31 C 3.266119 3.081879 2.546893 3.134102 3.707933 32 H 3.123195 4.454180 5.118839 6.635769 7.563481 33 H 1.077242 2.824327 3.702715 4.709133 5.898377 34 H 4.705298 2.636694 1.919509 2.479207 3.009017 35 H 4.634242 2.753519 2.157468 1.089601 2.153845 36 H 7.918683 5.584717 5.821912 4.936882 5.688579 37 H 8.707982 6.489846 6.815577 6.306849 7.009024 38 H 10.312043 8.254096 8.534790 8.253636 8.805207 39 H 9.001494 7.130683 6.869684 7.025293 7.144946 40 H 7.109800 4.979555 4.552088 4.566372 4.737727 41 H 4.532028 3.894883 2.722456 3.780313 3.654165 42 H 5.438540 6.153184 5.413634 6.115877 6.037327 43 H 4.437182 5.042144 4.676267 5.095440 5.453615 44 H 2.639068 1.086283 2.183298 2.663833 4.134527 45 H 3.272354 1.087347 2.157235 2.846543 4.213215 46 H 6.183926 4.175126 2.772155 2.157894 1.088367 47 H 6.752514 4.686126 3.498495 2.163429 1.088349 48 H 5.818474 4.236240 2.805450 2.165462 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423978 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586479 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496361 3.708415 1.398908 22 C 5.964681 4.392334 3.763901 2.446752 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761335 2.479099 3.709100 1.398295 26 C 3.835223 6.191993 5.722686 10.257946 6.734673 27 C 4.828069 7.187819 6.530106 10.533951 7.362842 28 C 6.071539 8.466841 7.874729 11.876797 8.739044 29 C 6.522946 8.911682 8.507782 12.898494 9.517751 30 C 5.829226 8.135197 7.910536 12.682032 9.047038 31 C 4.500166 6.782136 6.560227 11.426213 7.714656 32 H 7.059446 8.501892 7.733264 10.105390 8.039356 33 H 5.474020 7.182329 7.017449 11.440189 8.010622 34 H 2.469945 4.213724 3.203075 7.088033 3.802406 35 H 2.117645 4.259942 4.326793 9.774063 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934318 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851465 5.050180 4.634599 2.667578 3.396647 39 H 6.157544 5.876081 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677065 4.580232 2.144417 41 H 4.847864 7.102465 6.268455 9.800980 6.920218 42 H 7.580135 9.971444 9.579787 13.920795 10.586200 43 H 6.474691 8.684832 8.601674 13.554868 9.808990 44 H 3.044568 4.662530 4.599573 9.535257 5.743978 45 H 2.631892 3.929966 3.455320 7.854239 4.314608 46 H 2.745164 4.782308 4.140408 8.473117 5.014349 47 H 2.699072 4.526459 4.395795 9.382327 5.560899 48 H 3.427887 5.713591 5.374943 10.150537 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015496 9.053783 8.999351 7.884733 6.674160 27 C 8.706506 9.618786 9.369056 8.138624 7.046376 28 C 10.083497 11.000265 10.732584 9.483806 8.412460 29 C 10.820360 11.833875 11.693963 10.504734 9.356097 30 C 10.279678 11.387054 11.407486 10.316225 9.085438 31 C 8.923709 10.050480 10.126344 9.084730 7.825787 32 H 8.967011 9.530711 9.244672 8.346232 7.705353 33 H 8.978143 10.028460 10.214556 9.380163 8.252413 34 H 5.149002 6.027417 5.843901 4.703088 3.517492 35 H 6.802510 8.064230 8.377824 7.511469 6.139644 36 H 2.909789 4.235111 5.267328 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080277 2.141433 40 H 3.386450 3.862178 3.383944 2.136442 1.079649 41 H 8.286208 9.086835 8.704984 7.418134 6.423303 42 H 11.894914 12.899767 12.734085 11.525447 10.396530 43 H 10.990621 12.148206 12.253394 11.212088 9.951467 44 H 6.708072 7.877757 8.206539 7.445303 6.197479 45 H 5.310732 6.356167 6.568096 5.796510 4.630755 46 H 6.362620 7.338387 7.212622 6.061803 4.842093 47 H 6.749146 7.894654 8.044832 7.085343 5.784756 48 H 7.780644 8.868292 8.852745 7.736773 6.467230 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138062 5.137039 5.711961 6.258487 6.254094 33 H 3.394576 4.308505 4.738252 4.449488 3.558660 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938255 4.876731 4.949922 4.039020 36 H 7.234981 8.256502 9.528795 9.938564 9.113649 37 H 8.326340 9.154228 10.513598 11.135863 10.472991 38 H 10.034454 10.646287 12.028677 12.830233 12.335274 39 H 8.100619 8.172245 9.469097 10.584153 10.535691 40 H 5.845246 6.097174 7.445377 8.444291 8.269840 41 H 2.141715 1.078128 2.141723 3.396441 3.861580 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862810 3.370968 2.159096 1.079826 44 H 2.899028 4.197832 5.176404 5.237195 4.263599 45 H 3.443741 4.433336 5.668834 6.124744 5.451743 46 H 3.360027 3.611647 4.716521 5.485193 5.324314 47 H 3.995926 4.610998 5.522544 5.912965 5.448127 48 H 2.664144 3.038852 3.795242 4.214874 3.949840 31 32 33 34 35 31 C 0.000000 32 H 5.716761 0.000000 33 H 2.932504 4.152790 0.000000 34 H 4.416178 5.389052 5.246781 0.000000 35 H 2.804368 7.004387 4.399135 3.488492 0.000000 36 H 7.763777 9.349370 8.016294 5.250114 5.199812 37 H 9.098926 9.416095 9.050823 5.696610 6.828913 38 H 10.984148 10.352254 10.832878 7.057460 8.936651 39 H 9.376968 8.350204 9.752585 4.963621 8.038003 40 H 7.066948 7.169705 7.724439 2.690513 5.584988 41 H 3.358331 5.064388 5.007863 3.154416 4.414023 42 H 3.376739 6.941974 5.223268 6.904350 5.947249 43 H 2.129389 6.932742 3.785507 6.532424 4.530592 44 H 2.972093 5.153430 2.541034 3.533791 2.451122 45 H 4.130978 4.682541 3.704991 2.395661 3.255605 46 H 4.353275 7.438530 6.392347 2.552614 3.054035 47 H 4.500945 8.579568 6.691689 3.836881 2.508513 48 H 3.199547 7.594947 5.775262 3.652370 2.478172 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304108 4.943526 4.291544 0.000000 40 H 4.768863 4.285824 4.942319 2.465972 0.000000 41 H 8.175720 8.844692 10.138031 7.347789 5.422099 42 H 10.993770 12.213863 13.900898 11.566149 9.465806 43 H 9.610533 11.099381 13.062754 11.485301 9.182110 44 H 5.522517 6.719736 8.685253 7.982797 5.776875 45 H 4.826556 5.503564 7.206825 6.318177 4.271936 46 H 5.799930 6.801987 8.358400 6.287453 3.971021 47 H 5.429637 6.936449 8.818246 7.500039 5.133427 48 H 6.718182 8.072326 9.856949 7.990577 5.625222 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246659 4.715712 0.000000 45 H 4.478378 7.181627 6.118492 1.767060 0.000000 46 H 3.371356 6.436846 6.187898 4.651680 4.332078 47 H 4.720076 6.816393 6.074733 4.766623 4.906484 48 H 3.315730 5.103953 4.705234 4.427653 4.777054 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768935 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6626008707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6227484024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000019 -0.000003 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3548 3379. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 -0.000000055 0.000005689 0.000002395 2 9 0.000002958 0.000004443 0.000001968 3 9 -0.000002645 -0.000002553 -0.000001457 4 8 -0.000000788 -0.000001753 -0.000000483 5 7 0.000004346 -0.000001103 0.000000030 6 7 0.000004687 -0.000003151 0.000000616 7 7 0.000007192 -0.000002059 0.000001833 8 7 -0.000001718 0.000001428 0.000000065 9 7 -0.000003700 -0.000007530 -0.000003491 10 6 0.000006553 -0.000005826 -0.000003575 11 6 0.000006757 -0.000002046 -0.000000935 12 6 0.000003298 0.000000356 0.000000698 13 6 -0.000000423 0.000001347 0.000000224 14 6 -0.000000808 0.000003417 0.000001003 15 6 -0.000004219 0.000003561 0.000001017 16 6 -0.000000482 0.000002889 0.000001410 17 6 -0.000000354 0.000004235 0.000001600 18 6 -0.000001103 0.000001671 0.000000608 19 6 -0.000003195 -0.000005924 -0.000002482 20 6 -0.000001746 -0.000000214 -0.000000337 21 6 -0.000000845 -0.000000005 -0.000000054 22 6 -0.000001526 -0.000001826 -0.000000964 23 6 -0.000002608 -0.000004068 -0.000001847 24 6 -0.000003618 -0.000004155 -0.000002224 25 6 -0.000002843 -0.000002459 -0.000001319 26 6 0.000000431 0.000000665 0.000000301 27 6 -0.000001206 -0.000001043 -0.000000350 28 6 -0.000001822 -0.000000541 -0.000000415 29 6 0.000000173 0.000000932 0.000000294 30 6 0.000001279 0.000002747 0.000001441 31 6 0.000001270 0.000002719 0.000000952 32 1 0.000006686 -0.000006761 -0.000001758 33 1 0.000007068 0.000001110 0.000001256 34 1 -0.000001401 -0.000001099 -0.000000743 35 1 -0.000000135 0.000004716 0.000001911 36 1 0.000000199 0.000004909 0.000002013 37 1 0.000000197 0.000001617 0.000000667 38 1 -0.000000793 -0.000001686 -0.000000707 39 1 -0.000004437 -0.000005915 -0.000002850 40 1 -0.000003527 -0.000002539 -0.000001433 41 1 -0.000002392 -0.000002238 -0.000001160 42 1 -0.000000194 0.000001019 0.000000387 43 1 0.000002406 0.000004207 0.000001929 44 1 0.000004208 0.000002397 0.000001377 45 1 0.000003224 0.000000042 0.000000375 46 1 -0.000005092 0.000001767 0.000000088 47 1 -0.000005048 0.000005160 0.000001371 48 1 -0.000004206 0.000003448 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007530 RMS 0.000002859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001338 RMS 0.000000162 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= -1.41D-10 DEPred=-4.29D-11 R= 3.29D+00 Trust test= 3.29D+00 RLast= 1.09D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00169 0.00247 0.00315 0.00345 0.00678 Eigenvalues --- 0.00845 0.01107 0.01317 0.01679 0.01761 Eigenvalues --- 0.01837 0.01879 0.01935 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02240 Eigenvalues --- 0.02252 0.02256 0.02261 0.02273 0.02282 Eigenvalues --- 0.02298 0.02308 0.02316 0.02321 0.02554 Eigenvalues --- 0.02612 0.02706 0.03798 0.04230 0.04645 Eigenvalues --- 0.04826 0.04968 0.05384 0.05508 0.05636 Eigenvalues --- 0.05696 0.05959 0.06029 0.06575 0.06923 Eigenvalues --- 0.07516 0.08509 0.08581 0.09622 0.12744 Eigenvalues --- 0.15499 0.15666 0.15880 0.15975 0.15986 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16051 0.16128 0.16322 0.16531 0.16948 Eigenvalues --- 0.19081 0.19511 0.20622 0.22034 0.22256 Eigenvalues --- 0.22747 0.23029 0.23071 0.23594 0.23978 Eigenvalues --- 0.24125 0.24568 0.24937 0.24991 0.25075 Eigenvalues --- 0.25209 0.25461 0.25812 0.26093 0.26449 Eigenvalues --- 0.29377 0.30048 0.30954 0.31082 0.32572 Eigenvalues --- 0.33533 0.34174 0.34675 0.34950 0.35027 Eigenvalues --- 0.35098 0.35135 0.35341 0.35836 0.35949 Eigenvalues --- 0.35973 0.35996 0.36029 0.36045 0.36215 Eigenvalues --- 0.36399 0.36469 0.36600 0.36961 0.38486 Eigenvalues --- 0.38928 0.40674 0.41277 0.42218 0.42932 Eigenvalues --- 0.43402 0.44114 0.46106 0.46234 0.46859 Eigenvalues --- 0.47244 0.47549 0.47828 0.47896 0.48401 Eigenvalues --- 0.48868 0.49749 0.50215 0.52522 0.53069 Eigenvalues --- 0.53607 0.53938 0.54546 0.56113 0.60157 Eigenvalues --- 0.64776 0.67071 1.28613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.71234419D-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= 1.68708953D-03 Quartic linear search produced a step of -0.10730. Iteration 1 RMS(Cart)= 0.00008956 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 3.27136 0.00000 -0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 -0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65523 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 -0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 -0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 -0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 -0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 -0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 -0.00000 -0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 -0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61241 0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 -0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 -0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 0.00000 0.00000 1.56210 A2 1.85418 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 -0.00000 -0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 -0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 -0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 -0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 -0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 -0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 -0.00000 0.00000 0.00000 2.13897 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97133 -0.00000 -0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00001 -0.00001 1.87796 A17 1.88565 0.00000 -0.00000 0.00001 0.00001 1.88566 A18 1.93280 0.00000 0.00000 -0.00001 -0.00001 1.93279 A19 1.89600 -0.00000 -0.00000 0.00001 0.00000 1.89601 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 -0.00000 0.00001 0.00001 1.91356 A22 1.92781 -0.00000 0.00000 -0.00001 -0.00001 1.92781 A23 1.86743 -0.00000 -0.00000 0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00001 -0.00001 1.93953 A26 1.91477 0.00000 -0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 -0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 -0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 0.00000 0.00000 1.91611 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 -0.00000 0.00000 0.00000 1.91845 A34 1.92612 -0.00000 -0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89720 -0.00000 0.00000 0.00000 0.00000 1.89720 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 -0.00001 -0.00001 2.15101 A41 2.14626 -0.00000 -0.00000 0.00001 0.00001 2.14626 A42 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 -0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 -0.00000 0.00000 0.00000 2.08565 A47 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 -0.00000 -0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07604 -0.00000 -0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 -0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 -0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 -0.00000 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2.09998 -0.00000 -0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07784 0.00000 -0.00000 0.00000 0.00000 2.07784 A79 2.12171 0.00000 -0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 -0.00000 0.00000 0.00000 2.05770 A83 2.15150 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14143 0.00000 -0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 -0.00001 -0.00001 3.13288 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 -0.00000 -0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00004 -0.00004 1.24435 D6 -0.85038 0.00000 0.00000 -0.00004 -0.00004 -0.85042 D7 -2.93369 0.00000 0.00000 -0.00004 -0.00004 -2.93373 D8 0.00646 -0.00000 -0.00000 -0.00001 -0.00002 0.00644 D9 3.07606 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000703 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-5.551046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902648 8.103224 6.707107 2 9 0 -1.697499 11.031086 3.033364 3 9 0 2.321381 9.169090 -0.074004 4 8 0 1.177219 8.315138 4.492705 5 7 0 1.079606 11.286768 4.980612 6 7 0 2.365659 11.070278 5.324352 7 7 0 2.158038 13.025466 4.211704 8 7 0 -0.480591 7.326324 6.511790 9 7 0 3.577246 4.015205 12.028469 10 6 0 2.968212 12.140236 4.842985 11 6 0 0.976749 12.448713 4.315986 12 6 0 0.046979 10.313808 5.240976 13 6 0 0.063483 9.133574 4.239663 14 6 0 -1.258225 8.319395 4.395988 15 6 0 -1.262789 7.089757 3.487149 16 6 0 -1.428023 7.895477 5.824422 17 6 0 -2.170574 7.374809 8.072354 18 6 0 -0.877258 7.027791 7.795486 19 6 0 2.820826 4.525265 11.312977 20 6 0 0.069055 6.385235 8.712459 21 6 0 -0.209573 6.270291 10.078511 22 6 0 0.686203 5.659434 10.933979 23 6 0 1.889837 5.153219 10.432494 24 6 0 2.181552 5.265178 9.070369 25 6 0 1.275841 5.875778 8.223227 26 6 0 0.192945 9.629554 2.812050 27 6 0 1.221447 9.171272 1.995194 28 6 0 1.317956 9.627589 0.693820 29 6 0 0.424546 10.533226 0.153517 30 6 0 -0.603756 11.000406 0.960280 31 6 0 -0.697547 10.542491 2.259147 32 1 0 4.028994 12.289532 4.958486 33 1 0 0.036730 12.824795 3.948049 34 1 0 0.991246 7.853563 5.328393 35 1 0 -2.085141 8.975325 4.125440 36 1 0 -2.727400 7.232198 8.982089 37 1 0 -1.127939 6.671717 10.482406 38 1 0 0.464178 5.577266 11.987864 39 1 0 3.110986 4.872937 8.683976 40 1 0 1.495158 5.957218 7.169230 41 1 0 1.937580 8.464166 2.381863 42 1 0 0.535103 10.864636 -0.868019 43 1 0 -1.328149 11.713747 0.596378 44 1 0 -0.907496 10.831506 5.209716 45 1 0 0.199358 9.921101 6.243415 46 1 0 -0.412505 6.452149 3.721704 47 1 0 -2.178431 6.518477 3.627652 48 1 0 -1.197926 7.387604 2.442184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849861 0.000000 3 F 8.626124 5.410560 0.000000 4 O 4.646913 4.215454 4.784681 0.000000 5 N 5.382759 3.401391 5.619226 3.013000 0.000000 6 N 6.202457 4.664698 5.723523 3.113651 1.348687 7 N 7.487726 4.497910 5.767634 4.819560 2.185705 8 N 2.551095 5.225474 7.390502 2.793348 4.523697 9 N 9.328334 12.568111 13.213992 9.002071 10.430058 10 C 7.364742 5.125798 5.781253 4.238128 2.077061 11 C 6.296861 3.287307 5.642337 4.142205 1.342544 12 C 3.966928 2.903659 5.893411 2.414960 1.442484 13 C 3.993474 2.856006 4.868992 1.405089 2.493543 14 C 2.844667 3.066427 5.789334 2.437367 3.822635 15 C 3.752916 3.991111 5.463672 2.909697 5.033105 16 C 1.731130 4.206502 7.104333 2.955820 4.301287 17 C 1.711847 6.243683 9.474188 4.990573 5.951971 18 C 2.538371 6.275107 8.760441 4.097133 5.467332 19 C 8.171535 11.458314 12.307636 7.973750 9.425955 20 C 3.975418 7.546971 9.488137 4.770626 6.242830 21 C 4.688141 8.632102 10.857363 6.107849 7.267434 22 C 6.059572 9.846644 11.669070 6.984545 8.201477 23 C 6.748996 10.107691 11.256107 6.766583 8.246206 24 C 6.283996 9.205333 9.943824 5.591596 7.362061 25 C 4.971912 7.896368 8.987941 4.458362 6.311249 26 C 5.204215 2.363694 3.615463 2.349700 2.869702 27 C 6.352245 3.613440 2.343382 2.640546 3.661716 28 C 7.503120 4.066478 1.344111 4.021674 4.602855 29 C 7.741103 3.611712 2.347470 4.931023 4.929278 30 C 6.834075 2.344119 3.602761 4.781272 4.367927 31 C 5.531442 1.355745 4.055088 3.669418 3.334456 32 H 8.284353 6.171102 6.162715 4.913795 3.115270 33 H 6.208509 2.657365 5.895822 4.683415 2.125866 34 H 4.138308 4.753226 5.717146 0.972631 3.451906 35 H 2.844975 2.359883 6.090181 3.348690 4.011198 36 H 2.442323 7.132991 10.547727 6.047592 6.851617 37 H 4.410406 8.649666 11.382990 6.625036 7.512768 38 H 6.752953 10.705142 12.721598 8.011353 9.059732 39 H 7.106796 9.642289 9.786859 5.758034 7.679755 40 H 4.915241 7.283034 7.966380 3.581153 5.776403 41 H 6.501218 4.497481 2.583699 2.248558 3.931501 42 H 8.765048 4.498112 2.587687 5.970730 5.889072 43 H 7.270208 2.557605 4.499306 5.745326 5.020070 44 H 3.696800 2.323885 6.411471 3.345482 2.051422 45 H 3.625208 3.890316 6.706585 2.569108 2.057803 46 H 4.223682 4.805380 5.409556 2.567565 5.213903 47 H 3.538214 4.576911 6.401275 3.903421 5.931434 48 H 4.648414 3.724785 4.678719 3.272043 5.180178 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850601 6.688271 0.000000 9 N 9.807506 12.012525 7.606792 0.000000 10 C 1.318938 1.355924 6.152471 10.863619 0.000000 11 C 2.201353 1.318697 5.760579 11.720453 2.082982 12 C 2.440384 3.587347 3.289127 9.909856 3.468118 13 C 3.198028 4.419815 2.953765 9.960407 4.223916 14 C 4.643462 5.818239 2.463234 10.008126 5.715015 15 C 5.690825 6.889098 3.133089 10.287514 6.726589 16 C 4.972066 6.463549 1.301552 8.865631 6.189352 17 C 6.464163 8.097618 2.300816 7.744367 7.716556 18 C 5.741490 7.617652 1.376351 6.843714 7.045708 19 C 8.883018 11.095981 6.465035 1.159422 9.993513 20 C 6.221196 8.289349 2.455749 5.377766 7.516514 21 C 7.230056 9.255128 3.729632 4.819517 8.483237 22 C 7.972811 10.080362 4.867822 3.501361 9.181970 23 C 7.831417 10.037053 5.070822 2.586418 9.012431 24 C 6.911275 9.155831 4.228670 3.501535 8.109009 25 C 6.047644 8.245521 2.849237 4.820587 7.316665 26 C 3.620502 4.165674 4.409830 11.310030 4.257973 27 C 3.999843 4.543670 5.167244 11.523950 4.469436 28 C 4.961941 4.962541 6.509944 12.848249 5.123702 29 C 5.549224 5.068051 7.178519 13.908221 5.571700 30 C 5.278961 4.722302 6.658326 13.739673 5.397553 31 C 4.365463 4.258170 5.336270 12.502758 4.760967 32 H 2.094546 2.144705 6.883498 10.892805 1.077444 33 H 3.224353 2.147028 6.088807 12.467450 3.140560 34 H 3.498039 5.418208 1.960794 8.143182 4.745480 35 H 5.063184 5.866485 3.314884 10.914361 6.005657 36 H 7.351812 8.954665 3.340567 7.705715 8.582599 37 H 7.626144 9.512595 4.075949 5.620154 8.859245 38 H 8.842579 10.900161 5.825734 3.483228 10.019584 39 H 7.088696 9.347355 4.861781 3.484069 8.221145 40 H 5.504973 7.690676 2.492040 5.631936 6.768384 41 H 3.953899 4.919592 4.919201 10.748896 4.542336 42 H 6.460549 5.753842 8.246992 14.916057 6.337409 43 H 6.034236 5.190827 7.413496 14.629529 6.055930 44 H 3.283854 3.899614 3.763502 10.633450 4.107114 45 H 2.618805 4.195397 2.695779 8.930654 3.814750 46 H 5.622614 7.075046 2.924619 9.532007 6.711248 47 H 6.651799 7.841364 3.442896 10.486559 7.718106 48 H 5.879465 6.795526 4.132798 11.228187 6.760774 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439481 1.547854 0.000000 14 C 4.696038 2.528881 1.560204 0.000000 15 C 5.866933 3.896909 2.549992 1.529058 0.000000 16 C 5.365656 2.892120 2.503784 1.499654 2.477767 17 C 7.054108 4.644562 4.772188 3.903881 4.682887 18 C 6.703034 4.263525 4.238300 3.656496 4.325996 19 C 10.730309 8.835760 8.880947 8.881375 9.192177 20 C 7.544445 5.242649 5.249695 4.912695 5.438200 21 C 8.531527 6.310118 6.508847 6.131033 6.725090 22 C 9.485598 7.381198 7.567780 7.321306 7.829411 23 C 9.563976 7.548487 7.584849 7.508287 7.869374 24 C 8.698212 6.686503 6.541133 6.558212 6.809179 25 C 7.652415 5.486349 5.286948 5.200049 5.508976 26 C 3.289959 2.527685 1.516851 2.516202 3.004245 27 C 4.023379 3.635913 2.525855 3.555036 3.567921 28 C 4.603830 4.771049 3.793515 4.696182 4.572037 29 C 4.615211 5.106167 4.334281 5.072606 5.081111 30 C 3.982004 4.383974 3.832052 4.406840 4.702400 31 C 3.266120 3.081869 2.546892 3.134103 3.707945 32 H 3.123194 4.454181 5.118794 6.635742 7.563429 33 H 1.077242 2.824327 3.702819 4.709160 5.898461 34 H 4.705378 2.636681 1.919506 2.479213 3.009028 35 H 4.634210 2.753523 2.157470 1.089601 2.153843 36 H 7.918665 5.584749 5.821929 4.936881 5.688562 37 H 8.707935 6.489826 6.815575 6.306845 7.009034 38 H 10.311995 8.254053 8.534782 8.253637 8.805237 39 H 9.001482 7.130600 6.869659 7.025305 7.145012 40 H 7.109800 4.979484 4.552064 4.566385 4.737788 41 H 4.532179 3.894878 2.722457 3.780322 3.654179 42 H 5.438590 6.153170 5.413633 6.115885 6.037352 43 H 4.437140 5.042132 4.676266 5.095444 5.453633 44 H 2.639033 1.086283 2.183295 2.663806 4.134507 45 H 3.272330 1.087347 2.157240 2.846576 4.213239 46 H 6.184010 4.175131 2.772162 2.157894 1.088367 47 H 6.752531 4.686128 3.498496 2.163430 1.088349 48 H 5.818519 4.236235 2.805440 2.165461 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715911 6.598152 5.684295 0.000000 20 C 3.586479 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392332 3.763901 2.446752 2.417190 23 C 6.305751 5.195446 4.257305 1.426996 2.791349 24 C 5.521202 4.938378 3.753458 2.446515 2.417699 25 C 4.140571 3.761334 2.479099 3.709100 1.398294 26 C 3.835224 6.192003 5.722687 10.257938 6.734671 27 C 4.828078 7.187834 6.530120 10.533968 7.362857 28 C 6.071547 8.466854 7.874743 11.876819 8.739061 29 C 6.522952 8.911691 8.507789 12.898501 9.517757 30 C 5.829226 8.135199 7.910532 12.682017 9.047030 31 C 4.500163 6.782138 6.560218 11.426189 7.714642 32 H 7.059503 8.502077 7.733421 10.105596 8.039536 33 H 5.473979 7.182230 7.017365 11.440086 8.010530 34 H 2.469952 4.213744 3.203086 7.088031 3.802411 35 H 2.117644 4.259939 4.326790 9.774060 5.691210 36 H 3.478387 1.076109 2.207449 6.598738 2.934316 37 H 4.825396 2.718414 2.721979 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667578 3.396647 39 H 6.157548 5.876080 4.619404 2.667718 3.397233 40 H 3.756374 4.032715 2.677066 4.580232 2.144417 41 H 4.847877 7.102487 6.268477 9.801014 6.920245 42 H 7.580141 9.971452 9.579795 13.920806 10.586208 43 H 6.474689 8.684830 8.601665 13.554843 9.808975 44 H 3.044515 4.662490 4.599496 9.535138 5.743883 45 H 2.631934 3.930038 3.455325 7.854145 4.314569 46 H 2.745159 4.782287 4.140418 8.473178 5.014381 47 H 2.699082 4.526449 4.395827 9.382414 5.560954 48 H 3.427888 5.713582 5.374954 10.150582 6.475055 21 22 23 24 25 21 C 0.000000 22 C 1.381082 0.000000 23 C 2.404304 1.398741 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782563 2.404152 1.382315 0.000000 26 C 8.015493 9.053778 8.999344 7.884725 6.674154 27 C 8.706522 9.618803 9.369073 8.138641 7.046391 28 C 10.083512 11.000283 10.732605 9.483828 8.412480 29 C 10.820362 11.833879 11.693970 10.504744 9.356107 30 C 10.279664 11.387039 11.407473 10.316216 9.085433 31 C 8.923691 10.050459 10.126322 9.084712 7.825772 32 H 8.967238 9.530948 9.244875 8.346387 7.705493 33 H 8.978015 10.028332 10.214456 9.380098 8.252356 34 H 5.149014 6.027425 5.843901 4.703079 3.517484 35 H 6.802501 8.064223 8.377820 7.511470 6.139646 36 H 2.909787 4.235109 5.267325 5.289118 4.294379 37 H 1.080588 2.125970 3.378654 3.863280 3.393460 38 H 2.140059 1.080148 2.152091 3.399787 3.862694 39 H 3.863086 3.400098 2.151064 1.080277 2.141433 40 H 3.386449 3.862178 3.383944 2.136442 1.079649 41 H 8.286239 9.086868 8.705016 7.418164 6.423331 42 H 11.894918 12.899773 12.734096 11.525463 10.396545 43 H 10.990599 12.148181 12.253372 11.212072 9.951455 44 H 6.707976 7.877651 8.206426 7.445191 6.197374 45 H 5.310706 6.356116 6.568013 5.796411 4.630670 46 H 6.362645 7.338425 7.212677 6.061869 4.842151 47 H 6.749191 7.894714 8.044912 7.085434 5.784839 48 H 7.780663 8.868320 8.852785 7.736821 6.467271 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817456 2.425231 1.382132 0.000000 30 C 2.437830 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385971 1.380412 32 H 5.137893 5.136825 5.711659 6.258146 6.253789 33 H 3.394770 4.308762 4.738531 4.449738 3.558846 34 H 3.181731 3.591596 4.973245 5.855005 5.614896 35 H 2.709739 3.938257 4.876733 4.949925 4.039021 36 H 7.234992 8.256519 9.528809 9.938573 9.113653 37 H 8.326338 9.154243 10.513610 11.135862 10.472975 38 H 10.034450 10.646305 12.028694 12.830234 12.335256 39 H 8.100610 8.172261 9.469121 10.584166 10.535685 40 H 5.845240 6.097189 7.445399 8.444306 8.269839 41 H 2.141715 1.078128 2.141723 3.396441 3.861580 42 H 3.896846 3.396548 2.140675 1.079626 2.158266 43 H 3.400998 3.862810 3.370967 2.159096 1.079826 44 H 2.899045 4.197848 5.176425 5.237219 4.263624 45 H 3.443735 4.433317 5.668811 6.124726 5.451735 46 H 3.360051 3.611684 4.716566 5.485235 5.324347 47 H 3.995927 4.611010 5.522560 5.912979 5.448134 48 H 2.664143 3.038854 3.795256 4.214896 3.949862 31 32 33 34 35 31 C 0.000000 32 H 5.716535 0.000000 33 H 2.932655 4.152789 0.000000 34 H 4.416177 5.389115 5.246865 0.000000 35 H 2.804367 7.004325 4.399116 3.488495 0.000000 36 H 7.763781 9.349591 8.016178 5.250135 5.199810 37 H 9.098907 9.416342 9.050671 5.696627 6.828899 38 H 10.984125 10.352516 10.832729 7.057471 8.936641 39 H 9.376950 8.350323 9.752543 4.963604 8.038008 40 H 7.066937 7.169792 7.724418 2.690490 5.584995 41 H 3.358331 5.064230 5.008119 3.154429 4.414027 42 H 3.376740 6.941597 5.223515 6.904357 5.947252 43 H 2.129389 6.932423 3.785633 6.532424 4.530592 44 H 2.972115 5.153435 2.540978 3.533758 2.451103 45 H 4.130976 4.682586 3.704942 2.395635 3.255649 46 H 4.353299 7.438520 6.392469 2.552632 3.054034 47 H 4.500946 8.579529 6.691730 3.836904 2.508505 48 H 3.199561 7.594824 5.775383 3.652368 2.478176 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686113 2.449299 0.000000 39 H 6.304104 4.943525 4.291544 0.000000 40 H 4.768860 4.285824 4.942319 2.465972 0.000000 41 H 8.175743 8.844721 10.138066 7.347818 5.422123 42 H 10.993778 12.213862 13.900901 11.566168 9.465825 43 H 9.610532 11.099355 13.062725 11.485287 9.182106 44 H 5.522487 6.719650 8.685149 7.982683 5.776775 45 H 4.826639 5.503568 7.206783 6.318059 4.271838 46 H 5.799902 6.801996 8.358433 6.287531 3.971092 47 H 5.429619 6.936474 8.818300 7.500143 5.133522 48 H 6.718169 8.072333 9.856973 7.990634 5.625271 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517371 0.000000 44 H 4.657844 6.246684 4.715738 0.000000 45 H 4.478355 7.181608 6.118487 1.767059 0.000000 46 H 3.371393 6.436891 6.187929 4.651662 4.332093 47 H 4.720090 6.816409 6.074737 4.766594 4.906522 48 H 3.315724 5.103978 4.705259 4.427644 4.777067 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768935 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389052 0.0704148 0.0657449 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6638519869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6239994827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000096 -0.000025 0.000018 Rot= 1.000000 0.000001 0.000002 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3067 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 5 cycles NFock= 5 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 -0.000000067 0.000005953 0.000002549 2 9 0.000002875 0.000004354 0.000002260 3 9 -0.000002846 -0.000002507 -0.000001331 4 8 0.000000008 -0.000001765 -0.000000439 5 7 0.000003582 -0.000000825 0.000000677 6 7 0.000005610 -0.000004946 -0.000002393 7 7 0.000007692 -0.000005052 -0.000003000 8 7 -0.000001771 0.000001126 -0.000000156 9 7 -0.000003726 -0.000007517 -0.000003589 10 6 0.000005697 -0.000002552 0.000002095 11 6 0.000006603 -0.000000969 0.000000675 12 6 0.000003425 0.000000736 0.000000354 13 6 -0.000001330 0.000001407 0.000000276 14 6 -0.000000236 0.000003835 0.000000937 15 6 -0.000004460 0.000003344 0.000001014 16 6 -0.000001011 0.000002747 0.000001587 17 6 -0.000000330 0.000004169 0.000001411 18 6 -0.000001090 0.000001865 0.000000877 19 6 -0.000003142 -0.000005994 -0.000002310 20 6 -0.000001805 -0.000000086 -0.000000330 21 6 -0.000000824 -0.000000113 0.000000051 22 6 -0.000001886 -0.000001617 -0.000000979 23 6 -0.000002433 -0.000004147 -0.000001860 24 6 -0.000003735 -0.000004061 -0.000002502 25 6 -0.000002561 -0.000002533 -0.000001369 26 6 0.000000644 0.000000536 0.000000339 27 6 -0.000001232 -0.000001227 -0.000000185 28 6 -0.000001681 -0.000000461 -0.000000918 29 6 0.000000264 0.000000825 0.000000395 30 6 0.000001131 0.000002800 0.000001620 31 6 0.000001233 0.000002874 0.000000542 32 1 0.000006793 -0.000006941 -0.000001923 33 1 0.000007213 0.000001389 0.000001499 34 1 -0.000001445 -0.000001192 -0.000000867 35 1 -0.000000197 0.000004719 0.000001890 36 1 0.000000212 0.000004876 0.000002023 37 1 0.000000209 0.000001571 0.000000701 38 1 -0.000000800 -0.000001690 -0.000000648 39 1 -0.000004364 -0.000005952 -0.000002873 40 1 -0.000003499 -0.000002597 -0.000001384 41 1 -0.000002433 -0.000002198 -0.000001064 42 1 -0.000000146 0.000000998 0.000000377 43 1 0.000002417 0.000004193 0.000001951 44 1 0.000004201 0.000002559 0.000001661 45 1 0.000003399 -0.000000344 0.000000193 46 1 -0.000005020 0.000001808 0.000000046 47 1 -0.000004958 0.000005214 0.000001438 48 1 -0.000004181 0.000003389 0.000000682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007692 RMS 0.000002891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001826 RMS 0.000000256 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 24 DE= 2.36D-10 DEPred=-5.55D-11 R=-4.26D+00 Trust test=-4.26D+00 RLast= 4.33D-04 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00160 0.00244 0.00308 0.00346 0.00688 Eigenvalues --- 0.00834 0.01108 0.01322 0.01679 0.01761 Eigenvalues --- 0.01831 0.01876 0.01937 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02241 Eigenvalues --- 0.02251 0.02256 0.02261 0.02275 0.02282 Eigenvalues --- 0.02297 0.02309 0.02318 0.02323 0.02562 Eigenvalues --- 0.02623 0.02693 0.03807 0.04644 0.04796 Eigenvalues --- 0.04945 0.05370 0.05488 0.05625 0.05696 Eigenvalues --- 0.05812 0.05950 0.06010 0.06571 0.06937 Eigenvalues --- 0.07491 0.08443 0.08546 0.09617 0.12742 Eigenvalues --- 0.15445 0.15671 0.15874 0.15968 0.15983 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16054 0.16129 0.16317 0.16399 0.16962 Eigenvalues --- 0.19081 0.19412 0.20565 0.22037 0.22248 Eigenvalues --- 0.22734 0.23015 0.23057 0.23598 0.23981 Eigenvalues --- 0.24087 0.24567 0.24944 0.24990 0.25080 Eigenvalues --- 0.25206 0.25449 0.25804 0.26110 0.26394 Eigenvalues --- 0.29330 0.30055 0.30746 0.31012 0.32615 Eigenvalues --- 0.33548 0.34296 0.34682 0.34951 0.35025 Eigenvalues --- 0.35093 0.35157 0.35342 0.35837 0.35949 Eigenvalues --- 0.35975 0.35995 0.36027 0.36048 0.36206 Eigenvalues --- 0.36401 0.36468 0.36595 0.36985 0.38499 Eigenvalues --- 0.38934 0.40400 0.41281 0.42230 0.42928 Eigenvalues --- 0.43345 0.44040 0.46107 0.46239 0.46863 Eigenvalues --- 0.47244 0.47560 0.47828 0.47902 0.48392 Eigenvalues --- 0.48868 0.49608 0.50189 0.52549 0.53089 Eigenvalues --- 0.53458 0.54061 0.54517 0.55961 0.60164 Eigenvalues --- 0.64445 0.67224 1.28570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.26969200D-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= 1.59980763D-03 Quartic linear search produced a step of -0.78649. Iteration 1 RMS(Cart)= 0.00009510 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 3.27136 0.00000 -0.00000 0.00000 0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 0.00000 0.00000 2.54000 R5 2.65523 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 -0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 0.00000 2.56233 R12 2.49198 -0.00000 -0.00000 0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 -0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 -0.00000 0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 -0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 0.00000 -0.00000 2.05668 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 -0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61241 0.00000 0.00000 -0.00000 0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 -0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000746 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-3.189012D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902623 8.103305 6.707141 2 9 0 -1.697558 11.031065 3.033306 3 9 0 2.321376 9.169074 -0.073994 4 8 0 1.177218 8.315221 4.492731 5 7 0 1.079579 11.286793 4.980648 6 7 0 2.365577 11.070338 5.324619 7 7 0 2.158141 13.025392 4.211701 8 7 0 -0.480595 7.326324 6.511783 9 7 0 3.577260 4.015129 12.028398 10 6 0 2.968210 12.140241 4.843228 11 6 0 0.976833 12.448658 4.315867 12 6 0 0.046912 10.313861 5.240957 13 6 0 0.063456 9.133616 4.239662 14 6 0 -1.258229 8.319401 4.395989 15 6 0 -1.262751 7.089749 3.487170 16 6 0 -1.428023 7.895498 5.824428 17 6 0 -2.170543 7.374885 8.072383 18 6 0 -0.877244 7.027821 7.795492 19 6 0 2.820839 4.525209 11.312922 20 6 0 0.069069 6.385245 8.712451 21 6 0 -0.209541 6.270304 10.078506 22 6 0 0.686234 5.659426 10.933960 23 6 0 1.889851 5.153188 10.432455 24 6 0 2.181548 5.265144 9.070326 25 6 0 1.275838 5.875765 8.223199 26 6 0 0.192918 9.629568 2.812038 27 6 0 1.221434 9.171287 1.995199 28 6 0 1.317938 9.627571 0.693813 29 6 0 0.424510 10.533174 0.153481 30 6 0 -0.603807 11.000351 0.960227 31 6 0 -0.697593 10.542468 2.259105 32 1 0 4.028973 12.289548 4.958881 33 1 0 0.036872 12.824704 3.947744 34 1 0 0.991238 7.853628 5.328407 35 1 0 -2.085162 8.975304 4.125425 36 1 0 -2.727354 7.232303 8.982131 37 1 0 -1.127894 6.671746 10.482417 38 1 0 0.464223 5.577259 11.987847 39 1 0 3.110968 4.872886 8.683918 40 1 0 1.495141 5.957203 7.169199 41 1 0 1.937582 8.464208 2.381890 42 1 0 0.535065 10.864558 -0.868063 43 1 0 -1.328214 11.713666 0.596303 44 1 0 -0.907553 10.831575 5.209644 45 1 0 0.199237 9.921160 6.243407 46 1 0 -0.412448 6.452171 3.721739 47 1 0 -2.178376 6.518443 3.627678 48 1 0 -1.197890 7.387579 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849848 0.000000 3 F 8.626113 5.410559 0.000000 4 O 4.646894 4.215456 4.784678 0.000000 5 N 5.382685 3.401475 5.619271 3.012944 0.000000 6 N 6.202305 4.664839 5.723791 3.113664 1.348688 7 N 7.487689 4.498040 5.767583 4.819429 2.185704 8 N 2.551095 5.225506 7.390482 2.793355 4.523696 9 N 9.328336 12.568164 13.213944 9.002070 10.430066 10 C 7.364625 5.125961 5.781462 4.238075 2.077062 11 C 6.296861 3.287385 5.642194 4.142069 1.342544 12 C 3.966864 2.903667 5.893423 2.414952 1.442483 13 C 3.993447 2.856007 4.868992 1.405091 2.493539 14 C 2.844671 3.066437 5.789323 2.437372 3.822641 15 C 3.752958 3.991117 5.463648 2.909705 5.033106 16 C 1.731130 4.206518 7.104321 2.955819 4.301269 17 C 1.711847 6.243690 9.474170 4.990555 5.951901 18 C 2.538372 6.275133 8.760419 4.097126 5.467297 19 C 8.171537 11.458365 12.307592 7.973750 9.425958 20 C 3.975418 7.547006 9.488109 4.770622 6.242807 21 C 4.688143 8.632143 10.857333 6.107837 7.267403 22 C 6.059574 9.846690 11.669035 6.984535 8.201456 23 C 6.748998 10.107738 11.256067 6.766582 8.246202 24 C 6.283995 9.205374 9.943783 5.591603 7.362068 25 C 4.971911 7.896403 8.987906 4.458370 6.311249 26 C 5.204198 2.363694 3.615463 2.349699 2.869744 27 C 6.352231 3.613441 2.343382 2.640544 3.661748 28 C 7.503108 4.066477 1.344111 4.021672 4.602911 29 C 7.741094 3.611711 2.347469 4.931022 4.929361 30 C 6.834066 2.344118 3.602760 4.781272 4.368023 31 C 5.531428 1.355745 4.055088 3.669418 3.334540 32 H 8.284205 6.171286 6.163041 4.913764 3.115272 33 H 6.208584 2.657364 5.895504 4.683250 2.125865 34 H 4.138285 4.753233 5.717132 0.972631 3.451863 35 H 2.844975 2.359898 6.090176 3.348693 4.011231 36 H 2.442323 7.132993 10.547709 6.047570 6.851532 37 H 4.410411 8.649707 11.382966 6.625020 7.512726 38 H 6.752956 10.705191 12.721564 8.011340 9.059706 39 H 7.106795 9.642329 9.786814 5.758048 7.679776 40 H 4.915239 7.283063 7.966344 3.581173 5.776415 41 H 6.501202 4.497481 2.583700 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889160 43 H 7.270200 2.557604 4.499306 5.745326 5.020176 44 H 3.696790 2.323866 6.411453 3.345485 2.051428 45 H 3.625076 3.890305 6.706614 2.569115 2.057794 46 H 4.223723 4.805384 5.409524 2.567572 5.213882 47 H 3.538279 4.576923 6.401249 3.903427 5.931438 48 H 4.648452 3.724790 4.678695 3.272055 5.180199 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850536 6.688250 0.000000 9 N 9.807386 12.012473 7.606789 0.000000 10 C 1.318937 1.355924 6.152409 10.863474 0.000000 11 C 2.201354 1.318697 5.760595 11.720486 2.082982 12 C 2.440382 3.587347 3.289170 9.909931 3.468117 13 C 3.198091 4.419774 2.953782 9.960429 4.223941 14 C 4.643487 5.818238 2.463230 10.008116 5.715035 15 C 5.690876 6.889071 3.133053 10.287448 6.726618 16 C 4.972004 6.463534 1.301551 8.865629 6.189303 17 C 6.463974 8.097567 2.300816 7.744370 7.716401 18 C 5.741345 7.617610 1.376351 6.843714 7.045582 19 C 8.882891 11.095928 6.465033 1.159422 9.993367 20 C 6.221049 8.289302 2.455748 5.377766 7.516374 21 C 7.229870 9.255082 3.729633 4.819518 8.483066 22 C 7.972632 10.080314 4.867821 3.501363 9.181797 23 C 7.831282 10.037000 5.070819 2.586418 9.012283 24 C 6.911184 9.155776 4.228665 3.501534 8.108894 25 C 6.047552 8.245468 2.849231 4.820587 7.316556 26 C 3.620680 4.165666 4.409837 11.310040 4.258105 27 C 4.000062 4.543613 5.167236 11.523930 4.469584 28 C 4.962206 4.962526 6.509933 12.848224 5.123920 29 C 5.549500 5.068113 7.178517 13.908213 5.571965 30 C 5.279209 4.722417 6.658335 13.739689 5.397809 31 C 4.365665 4.258257 5.336285 12.502784 4.761164 32 H 2.094546 2.144705 6.883407 10.892572 1.077444 33 H 3.224352 2.147028 6.088863 12.467555 3.140561 34 H 3.498006 5.418103 1.960796 8.143185 4.745405 35 H 5.063231 5.866539 3.314887 10.914364 6.005717 36 H 7.351589 8.954605 3.340567 7.705720 8.582414 37 H 7.625932 9.512556 4.075954 5.620155 8.859061 38 H 8.842380 10.900115 5.825735 3.483231 10.019395 39 H 7.088647 9.347298 4.861775 3.484067 8.221055 40 H 5.504933 7.690621 2.492031 5.631935 6.768311 41 H 3.954080 4.919477 4.919184 10.748859 4.542422 42 H 6.460838 5.753919 8.246987 14.916044 6.337698 43 H 6.034478 5.190992 7.413510 14.629557 6.056203 44 H 3.283840 3.899641 3.763595 10.633574 4.107117 45 H 2.618743 4.195401 2.695806 8.930754 3.814713 46 H 5.622643 7.074971 2.924573 9.531922 6.711239 47 H 6.651832 7.841355 3.442847 10.486469 7.718129 48 H 5.879571 6.795514 4.132768 11.228121 6.760853 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439414 1.547851 0.000000 14 C 4.696028 2.528880 1.560204 0.000000 15 C 5.866888 3.896907 2.549992 1.529058 0.000000 16 C 5.365665 2.892119 2.503783 1.499654 2.477765 17 C 7.054116 4.644529 4.772173 3.903883 4.682902 18 C 6.703049 4.263539 4.238303 3.656494 4.325979 19 C 10.730340 8.835832 8.880968 8.881366 9.192115 20 C 7.544466 5.242688 5.249706 4.912690 5.438164 21 C 8.531563 6.310151 6.508855 6.131032 6.725062 22 C 9.485635 7.381245 7.567792 7.321303 7.829371 23 C 9.564003 7.548551 7.584868 7.508279 7.869318 24 C 8.698224 6.686574 6.541155 6.558200 6.809112 25 C 7.652423 5.486412 5.286968 5.200037 5.508917 26 C 3.289877 2.527691 1.516851 2.516200 3.004239 27 C 4.023244 3.635921 2.525855 3.555029 3.567906 28 C 4.603712 4.771061 3.793515 4.696174 4.572016 29 C 4.615149 5.106182 4.334281 5.072600 5.081092 30 C 3.982001 4.383988 3.832053 4.406838 4.702388 31 C 3.266118 3.081881 2.546893 3.134104 3.707939 32 H 3.123195 4.454180 5.118838 6.635768 7.563477 33 H 1.077242 2.824329 3.702709 4.709136 5.898377 34 H 4.705290 2.636692 1.919509 2.479204 3.009008 35 H 4.634250 2.753522 2.157469 1.089601 2.153845 36 H 7.918673 5.584705 5.821909 4.936883 5.688584 37 H 8.707981 6.489843 6.815578 6.306850 7.009022 38 H 10.312041 8.254094 8.534792 8.253636 8.805202 39 H 9.001486 7.130683 6.869685 7.025290 7.144935 40 H 7.109792 4.979553 4.552088 4.566368 4.737718 41 H 4.532014 3.894883 2.722456 3.780313 3.654163 42 H 5.438535 6.153186 5.413634 6.115879 6.037332 43 H 4.437185 5.042146 4.676266 5.095443 5.453622 44 H 2.639073 1.086283 2.183298 2.663836 4.134531 45 H 3.272356 1.087347 2.157234 2.846540 4.213210 46 H 6.183927 4.175126 2.772161 2.157894 1.088367 47 H 6.752511 4.686126 3.498495 2.163429 1.088349 48 H 5.818468 4.236237 2.805443 2.165462 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496361 3.708416 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753458 2.446515 2.417699 25 C 4.140566 3.761336 2.479098 3.709100 1.398295 26 C 3.835224 6.191992 5.722687 10.257947 6.734674 27 C 4.828070 7.187818 6.530107 10.533950 7.362842 28 C 6.071539 8.466840 7.874730 11.876797 8.739045 29 C 6.522948 8.911683 8.507784 12.898494 9.517752 30 C 5.829228 8.135196 7.910538 12.682033 9.047040 31 C 4.500167 6.782135 6.560228 11.426214 7.714658 32 H 7.059437 8.501870 7.733246 10.105364 8.039335 33 H 5.474024 7.182329 7.017451 11.440190 8.010624 34 H 2.469942 4.213723 3.203075 7.088035 3.802407 35 H 2.117645 4.259941 4.326793 9.774063 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718416 2.721981 4.570542 2.155825 38 H 6.851465 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876082 4.619404 2.667717 3.397234 40 H 3.756365 4.032716 2.677065 4.580232 2.144417 41 H 4.847865 7.102465 6.268455 9.800979 6.920218 42 H 7.580137 9.971444 9.579789 13.920795 10.586201 43 H 6.474693 8.684831 8.601676 13.554869 9.808992 44 H 3.044569 4.662523 4.599573 9.535259 5.743979 45 H 2.631886 3.929952 3.455313 7.854239 4.314604 46 H 2.745156 4.782300 4.140395 8.473098 5.014333 47 H 2.699077 4.526473 4.395803 9.382330 5.560905 48 H 3.427887 5.713596 5.374940 10.150521 6.475022 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398741 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782563 2.404152 1.382315 0.000000 26 C 8.015497 9.053784 8.999351 7.884733 6.674160 27 C 8.706507 9.618786 9.369056 8.138624 7.046376 28 C 10.083497 11.000265 10.732584 9.483805 8.412459 29 C 10.820361 11.833876 11.693964 10.504734 9.356097 30 C 10.279680 11.387055 11.407487 10.316225 9.085439 31 C 8.923711 10.050482 10.126345 9.084731 7.825788 32 H 8.966988 9.530686 9.244647 8.346209 7.705331 33 H 8.978147 10.028464 10.214557 9.380161 8.252412 34 H 5.149003 6.027418 5.843902 4.703089 3.517493 35 H 6.802511 8.064231 8.377824 7.511467 6.139642 36 H 2.909788 4.235111 5.267328 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399787 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136442 1.079649 41 H 8.286209 9.086835 8.704983 7.418133 6.423303 42 H 11.894915 12.899768 12.734085 11.525447 10.396531 43 H 10.990623 12.148208 12.253396 11.212088 9.951468 44 H 6.708072 7.877758 8.206541 7.445304 6.197480 45 H 5.310729 6.356164 6.568094 5.796508 4.630752 46 H 6.362604 7.338370 7.212604 6.061784 4.842075 47 H 6.749153 7.894660 8.044836 7.085345 5.784759 48 H 7.780638 8.868282 8.852731 7.736756 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711003 2.385970 1.380412 32 H 5.138068 5.137045 5.711973 6.258504 6.254111 33 H 3.394565 4.308489 4.738233 4.449472 3.558650 34 H 3.181728 3.591586 4.973235 5.854998 5.614894 35 H 2.709741 3.938255 4.876731 4.949925 4.039024 36 H 7.234979 8.256501 9.528794 9.938564 9.113648 37 H 8.326342 9.154229 10.513599 11.135865 10.472993 38 H 10.034455 10.646287 12.028677 12.830234 12.335276 39 H 8.100619 8.172243 9.469096 10.584152 10.535691 40 H 5.845246 6.097174 7.445376 8.444291 8.269840 41 H 2.141715 1.078127 2.141723 3.396441 3.861580 42 H 3.896847 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197833 5.176405 5.237196 4.263601 45 H 3.443742 4.433336 5.668834 6.124745 5.451745 46 H 3.360041 3.611662 4.716539 5.485212 5.324332 47 H 3.995923 4.610995 5.522540 5.912962 5.448125 48 H 2.664141 3.038841 3.795235 4.214876 3.949848 31 32 33 34 35 31 C 0.000000 32 H 5.716774 0.000000 33 H 2.932497 4.152789 0.000000 34 H 4.416178 5.389041 5.246775 0.000000 35 H 2.804372 7.004392 4.399146 3.488490 0.000000 36 H 7.763775 9.349344 8.016293 5.250112 5.199813 37 H 9.098929 9.416072 9.050830 5.696612 6.828915 38 H 10.984150 10.352228 10.832883 7.057461 8.936652 39 H 9.376968 8.350180 9.752581 4.963621 8.038001 40 H 7.066948 7.169686 7.724434 2.690513 5.584985 41 H 3.358331 5.064388 5.007846 3.154415 4.414023 42 H 3.376739 6.941993 5.223253 6.904349 5.947252 43 H 2.129389 6.932761 3.785501 6.532424 4.530596 44 H 2.972095 5.153431 2.541042 3.533791 2.451130 45 H 4.130979 4.682536 3.704997 2.395659 3.255606 46 H 4.353290 7.438529 6.392350 2.552606 3.054035 47 H 4.500943 8.579565 6.691688 3.836880 2.508507 48 H 3.199554 7.594938 5.775260 3.652352 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686114 2.449297 0.000000 39 H 6.304109 4.943526 4.291544 0.000000 40 H 4.768864 4.285824 4.942319 2.465972 0.000000 41 H 8.175720 8.844693 10.138031 7.347788 5.422099 42 H 10.993770 12.213865 13.900899 11.566148 9.465805 43 H 9.610531 11.099384 13.062756 11.485301 9.182111 44 H 5.522508 6.719736 8.685254 7.982798 5.776875 45 H 4.826541 5.503560 7.206822 6.318176 4.271933 46 H 5.799923 6.801973 8.358383 6.287434 3.971004 47 H 5.429654 6.936459 8.818253 7.500039 5.133428 48 H 6.718190 8.072324 9.856941 7.990557 5.625204 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246660 4.715714 0.000000 45 H 4.478377 7.181629 6.118494 1.767061 0.000000 46 H 3.371369 6.436865 6.187916 4.651684 4.332072 47 H 4.720073 6.816390 6.074730 4.766625 4.906482 48 H 3.315713 5.103955 4.705246 4.427658 4.777047 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704149 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628016392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229491684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000010 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000106 0.000028 -0.000021 Rot= 1.000000 -0.000001 -0.000002 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2728. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2728. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1364 31. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000054 0.000005745 0.000002224 2 9 0.000002929 0.000004284 0.000002073 3 9 -0.000002901 -0.000002463 -0.000001237 4 8 -0.000000860 -0.000001440 -0.000000755 5 7 0.000004828 -0.000001409 0.000000178 6 7 0.000004850 -0.000004210 -0.000001559 7 7 0.000007384 -0.000003596 -0.000001099 8 7 -0.000001406 0.000001216 0.000000327 9 7 -0.000003564 -0.000007565 -0.000003336 10 6 0.000006033 -0.000004150 -0.000000169 11 6 0.000006468 -0.000000781 0.000000746 12 6 0.000003360 0.000000873 0.000000672 13 6 0.000000023 0.000000539 0.000000479 14 6 -0.000000856 0.000003620 0.000001108 15 6 -0.000004325 0.000003272 0.000000761 16 6 -0.000001189 0.000003237 0.000001294 17 6 -0.000000249 0.000004068 0.000001505 18 6 -0.000001084 0.000001840 0.000000551 19 6 -0.000003460 -0.000005842 -0.000002746 20 6 -0.000001669 -0.000000199 -0.000000293 21 6 -0.000000854 -0.000000008 0.000000023 22 6 -0.000001524 -0.000001815 -0.000000852 23 6 -0.000002510 -0.000004093 -0.000001891 24 6 -0.000003517 -0.000004211 -0.000002152 25 6 -0.000002802 -0.000002477 -0.000001332 26 6 0.000000195 0.000000874 0.000000288 27 6 -0.000001360 -0.000000951 -0.000000352 28 6 -0.000001265 -0.000000750 -0.000000776 29 6 -0.000000038 0.000000970 0.000000440 30 6 0.000001251 0.000002801 0.000001400 31 6 0.000001423 0.000002684 0.000001001 32 1 0.000006716 -0.000006880 -0.000001880 33 1 0.000007037 0.000001061 0.000001234 34 1 -0.000001350 -0.000001223 -0.000000550 35 1 -0.000000112 0.000004825 0.000001842 36 1 0.000000144 0.000004937 0.000001953 37 1 0.000000192 0.000001589 0.000000633 38 1 -0.000000788 -0.000001690 -0.000000735 39 1 -0.000004465 -0.000005916 -0.000002840 40 1 -0.000003544 -0.000002575 -0.000001402 41 1 -0.000002375 -0.000002297 -0.000001124 42 1 -0.000000181 0.000001032 0.000000349 43 1 0.000002454 0.000004187 0.000001918 44 1 0.000004154 0.000002342 0.000001378 45 1 0.000003114 0.000000096 0.000000409 46 1 -0.000005066 0.000001792 0.000000092 47 1 -0.000005008 0.000005153 0.000001382 48 1 -0.000004284 0.000003509 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007565 RMS 0.000002838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000080 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 25 DE= -2.51D-10 DEPred=-3.19D-10 R= 7.87D-01 Trust test= 7.87D-01 RLast= 4.68D-04 DXMaxT set to 1.06D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00229 0.00316 0.00346 0.00692 Eigenvalues --- 0.00842 0.01115 0.01329 0.01681 0.01749 Eigenvalues --- 0.01834 0.01885 0.01938 0.02119 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02242 Eigenvalues --- 0.02249 0.02256 0.02261 0.02275 0.02282 Eigenvalues --- 0.02298 0.02309 0.02318 0.02325 0.02576 Eigenvalues --- 0.02625 0.02682 0.03858 0.04656 0.04767 Eigenvalues --- 0.04955 0.05240 0.05416 0.05485 0.05623 Eigenvalues --- 0.05698 0.05977 0.06008 0.06621 0.07030 Eigenvalues --- 0.07477 0.08375 0.08604 0.09624 0.12757 Eigenvalues --- 0.15605 0.15678 0.15865 0.15925 0.15980 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16056 0.16117 0.16193 0.16345 0.16963 Eigenvalues --- 0.19152 0.19358 0.21079 0.22040 0.22277 Eigenvalues --- 0.22799 0.22967 0.23063 0.23602 0.24004 Eigenvalues --- 0.24124 0.24571 0.24938 0.24994 0.25102 Eigenvalues --- 0.25221 0.25442 0.25807 0.26138 0.26313 Eigenvalues --- 0.29406 0.30058 0.30555 0.31062 0.32611 Eigenvalues --- 0.33570 0.34232 0.34678 0.34961 0.35022 Eigenvalues --- 0.35089 0.35195 0.35353 0.35839 0.35950 Eigenvalues --- 0.35976 0.35996 0.36030 0.36054 0.36210 Eigenvalues --- 0.36402 0.36463 0.36559 0.36978 0.38602 Eigenvalues --- 0.38974 0.40335 0.41313 0.42241 0.42924 Eigenvalues --- 0.43221 0.43951 0.46103 0.46227 0.46884 Eigenvalues --- 0.47250 0.47567 0.47845 0.47894 0.48404 Eigenvalues --- 0.48856 0.49622 0.50207 0.52621 0.52855 Eigenvalues --- 0.53487 0.53990 0.54565 0.55921 0.60195 Eigenvalues --- 0.64070 0.67417 1.28639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.14558525D-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=F Rises=F RFO-DIIS coefs: 0.80071 0.19929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 -0.00000 0.00000 0.00000 3.27136 R2 3.23492 0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 -0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 0.00000 2.19099 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 -0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 0.00000 -0.00000 2.05905 R26 2.05672 0.00000 -0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 0.00000 -0.00000 -0.00000 -0.00000 0.00537 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 -0.00000 0.00000 -0.00905 D103 -0.00145 0.00000 -0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 -0.00000 -0.00000 -0.00000 0.02861 D106 -3.13393 -0.00000 -0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 -0.00000 -0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 -0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 -0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 0.00000 3.12270 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.640709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902631 8.103286 6.707132 2 9 0 -1.697545 11.031069 3.033323 3 9 0 2.321372 9.169081 -0.074000 4 8 0 1.177219 8.315201 4.492723 5 7 0 1.079588 11.286784 4.980642 6 7 0 2.365598 11.070321 5.324562 7 7 0 2.158124 13.025400 4.211695 8 7 0 -0.480596 7.326322 6.511783 9 7 0 3.577260 4.015155 12.028415 10 6 0 2.968213 12.140238 4.843180 11 6 0 0.976819 12.448666 4.315891 12 6 0 0.046929 10.313847 5.240962 13 6 0 0.063463 9.133605 4.239662 14 6 0 -1.258228 8.319400 4.395988 15 6 0 -1.262758 7.089750 3.487165 16 6 0 -1.428024 7.895492 5.824425 17 6 0 -2.170552 7.374867 8.072374 18 6 0 -0.877249 7.027814 7.795489 19 6 0 2.820837 4.525228 11.312936 20 6 0 0.069064 6.385243 8.712452 21 6 0 -0.209551 6.270300 10.078506 22 6 0 0.686225 5.659429 10.933963 23 6 0 1.889848 5.153199 10.432464 24 6 0 2.181550 5.265157 9.070336 25 6 0 1.275839 5.875771 8.223205 26 6 0 0.192923 9.629565 2.812041 27 6 0 1.221435 9.171284 1.995196 28 6 0 1.317938 9.627577 0.693813 29 6 0 0.424515 10.533189 0.153490 30 6 0 -0.603798 11.000366 0.960242 31 6 0 -0.697584 10.542474 2.259117 32 1 0 4.028981 12.289541 4.958799 33 1 0 0.036846 12.824721 3.947808 34 1 0 0.991242 7.853610 5.328401 35 1 0 -2.085157 8.975308 4.125427 36 1 0 -2.727367 7.232277 8.982119 37 1 0 -1.127908 6.671736 10.482412 38 1 0 0.464210 5.577261 11.987850 39 1 0 3.110974 4.872905 8.683933 40 1 0 1.495146 5.957211 7.169206 41 1 0 1.937579 8.464198 2.381881 42 1 0 0.535069 10.864581 -0.868052 43 1 0 -1.328202 11.713688 0.596325 44 1 0 -0.907538 10.831558 5.209664 45 1 0 0.199268 9.921142 6.243409 46 1 0 -0.412461 6.452165 3.721733 47 1 0 -2.178387 6.518450 3.627671 48 1 0 -1.197894 7.387582 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849847 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646901 4.215455 4.784679 0.000000 5 N 5.382703 3.401456 5.619261 3.012956 0.000000 6 N 6.202340 4.664809 5.723735 3.113662 1.348688 7 N 7.487700 4.498010 5.767584 4.819453 2.185704 8 N 2.551095 5.225495 7.390488 2.793355 4.523696 9 N 9.328336 12.568146 13.213956 9.002069 10.430056 10 C 7.364652 5.125928 5.781422 4.238088 2.077062 11 C 6.296863 3.287367 5.642220 4.142097 1.342544 12 C 3.966880 2.903665 5.893420 2.414954 1.442483 13 C 3.993454 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066432 5.789325 2.437371 3.822639 15 C 3.752949 3.991117 5.463652 2.909702 5.033106 16 C 1.731130 4.206511 7.104324 2.955822 4.301273 17 C 1.711847 6.243684 9.474175 4.990562 5.951917 18 C 2.538372 6.275123 8.760426 4.097130 5.467304 19 C 8.171536 11.458347 12.307604 7.973749 9.425950 20 C 3.975418 7.546993 9.488117 4.770624 6.242809 21 C 4.688142 8.632129 10.857342 6.107841 7.267408 22 C 6.059573 9.846674 11.669045 6.984538 8.201457 23 C 6.748997 10.107722 11.256079 6.766581 8.246197 24 C 6.283995 9.205359 9.943794 5.591600 7.362059 25 C 4.971911 7.896390 8.987916 4.458367 6.311243 26 C 5.204202 2.363694 3.615463 2.349699 2.869735 27 C 6.352234 3.613440 2.343382 2.640544 3.661741 28 C 7.503110 4.066477 1.344111 4.021672 4.602899 29 C 7.741094 3.611712 2.347469 4.931022 4.929342 30 C 6.834065 2.344119 3.602760 4.781272 4.368001 31 C 5.531429 1.355745 4.055088 3.669418 3.334522 32 H 8.284240 6.171248 6.162975 4.913771 3.115271 33 H 6.208570 2.657363 5.895566 4.683285 2.125865 34 H 4.138294 4.753231 5.717135 0.972631 3.451873 35 H 2.844976 2.359892 6.090174 3.348693 4.011225 36 H 2.442323 7.132989 10.547714 6.047578 6.851551 37 H 4.410410 8.649694 11.382974 6.625026 7.512735 38 H 6.752955 10.705175 12.721574 8.011344 9.059709 39 H 7.106796 9.642315 9.786826 5.758042 7.679762 40 H 4.915240 7.283052 7.966354 3.581167 5.776405 41 H 6.501206 4.497481 2.583700 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889140 43 H 7.270198 2.557605 4.499306 5.745326 5.020152 44 H 3.696792 2.323870 6.411458 3.345485 2.051426 45 H 3.625109 3.890306 6.706607 2.569113 2.057796 46 H 4.223713 4.805384 5.409534 2.567569 5.213885 47 H 3.538264 4.576920 6.401253 3.903425 5.931437 48 H 4.648445 3.724793 4.678697 3.272049 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688254 0.000000 9 N 9.807402 12.012476 7.606789 0.000000 10 C 1.318938 1.355924 6.152423 10.863495 0.000000 11 C 2.201354 1.318697 5.760591 11.720470 2.082982 12 C 2.440382 3.587347 3.289160 9.909907 3.468117 13 C 3.198078 4.419780 2.953778 9.960420 4.223938 14 C 4.643482 5.818235 2.463230 10.008117 5.715032 15 C 5.690865 6.889072 3.133059 10.287461 6.726613 16 C 4.972019 6.463537 1.301551 8.865629 6.189315 17 C 6.464017 8.097580 2.300816 7.744370 7.716435 18 C 5.741377 7.617619 1.376351 6.843714 7.045608 19 C 8.882911 11.095933 6.465033 1.159422 9.993389 20 C 6.221078 8.289310 2.455748 5.377766 7.516402 21 C 7.229909 9.255093 3.729633 4.819518 8.483101 22 C 7.972668 10.080323 4.867821 3.501363 9.181830 23 C 7.831305 10.037006 5.070819 2.586418 9.012308 24 C 6.911196 9.155781 4.228666 3.501534 8.108910 25 C 6.047566 8.245474 2.849232 4.820586 7.316573 26 C 3.620643 4.165662 4.409835 11.310035 4.258079 27 C 4.000016 4.543618 5.167238 11.523934 4.469556 28 C 4.962150 4.962520 6.509936 12.848230 5.123877 29 C 5.549441 5.068090 7.178517 13.908213 5.571911 30 C 5.279156 4.722385 6.658332 13.739682 5.397757 31 C 4.365622 4.258233 5.336280 12.502774 4.761124 32 H 2.094546 2.144705 6.883428 10.892611 1.077444 33 H 3.224353 2.147027 6.088851 12.467525 3.140560 34 H 3.498013 5.418123 1.960799 8.143182 4.745422 35 H 5.063222 5.866525 3.314886 10.914362 6.005706 36 H 7.351639 8.954621 3.340567 7.705719 8.582455 37 H 7.625979 9.512568 4.075953 5.620156 8.859101 38 H 8.842421 10.900125 5.825735 3.483231 10.019432 39 H 7.088648 9.347300 4.861776 3.484066 8.221064 40 H 5.504934 7.690625 2.492032 5.631934 6.768320 41 H 3.954042 4.919494 4.919189 10.748867 4.542408 42 H 6.460776 5.753892 8.246988 14.916045 6.337638 43 H 6.034426 5.190949 7.413505 14.629547 6.056146 44 H 3.283843 3.899636 3.763572 10.633538 4.107116 45 H 2.618755 4.195402 2.695799 8.930723 3.814720 46 H 5.622636 7.074983 2.924580 9.531938 6.711242 47 H 6.651825 7.841353 3.442856 10.486489 7.718126 48 H 5.879547 6.795511 4.132773 11.228133 6.760837 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439427 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866896 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892120 2.503784 1.499654 2.477765 17 C 7.054116 4.644537 4.772176 3.903882 4.682897 18 C 6.703045 4.263535 4.238302 3.656494 4.325981 19 C 10.730326 8.835809 8.880960 8.881367 9.192128 20 C 7.544459 5.242676 5.249702 4.912690 5.438171 21 C 8.531554 6.310141 6.508852 6.131032 6.725067 22 C 9.485624 7.381231 7.567788 7.321302 7.829378 23 C 9.563991 7.548532 7.584861 7.508279 7.869329 24 C 8.698214 6.686552 6.541147 6.558201 6.809126 25 C 7.652415 5.486393 5.286961 5.200039 5.508929 26 C 3.289892 2.527690 1.516851 2.516199 3.004241 27 C 4.023269 3.635920 2.525855 3.555029 3.567908 28 C 4.603732 4.771058 3.793515 4.696175 4.572021 29 C 4.615157 5.106178 4.334281 5.072600 5.081097 30 C 3.981997 4.383985 3.832053 4.406837 4.702392 31 C 3.266116 3.081878 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118830 6.635763 7.563467 33 H 1.077242 2.824330 3.702731 4.709140 5.898394 34 H 4.705308 2.636690 1.919509 2.479207 3.009011 35 H 4.634241 2.753524 2.157469 1.089601 2.153845 36 H 7.918673 5.584715 5.821914 4.936882 5.688578 37 H 8.707972 6.489839 6.815578 6.306849 7.009023 38 H 10.312029 8.254082 8.534788 8.253635 8.805208 39 H 9.001475 7.130657 6.869675 7.025292 7.144952 40 H 7.109786 4.979532 4.552080 4.566371 4.737732 41 H 4.532046 3.894882 2.722456 3.780314 3.654165 42 H 5.438541 6.153182 5.413634 6.115879 6.037338 43 H 4.437171 5.042142 4.676266 5.095442 5.453626 44 H 2.639065 1.086283 2.183298 2.663830 4.134527 45 H 3.272352 1.087347 2.157234 2.846548 4.213215 46 H 6.183942 4.175126 2.772161 2.157894 1.088367 47 H 6.752513 4.686126 3.498494 2.163429 1.088349 48 H 5.818477 4.236237 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722686 10.257943 6.734672 27 C 4.828072 7.187822 6.530110 10.533954 7.362846 28 C 6.071541 8.466843 7.874733 11.876802 8.739049 29 C 6.522948 8.911683 8.507784 12.898495 9.517753 30 C 5.829226 8.135195 7.910534 12.682027 9.047036 31 C 4.500165 6.782134 6.560224 11.426205 7.714652 32 H 7.059453 8.501916 7.733284 10.105405 8.039376 33 H 5.474014 7.182309 7.017432 11.440161 8.010602 34 H 2.469948 4.213731 3.203081 7.088032 3.802409 35 H 2.117645 4.259941 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677065 4.580232 2.144417 41 H 4.847868 7.102471 6.268462 9.800988 6.920226 42 H 7.580137 9.971445 9.579790 13.920797 10.586202 43 H 6.474690 8.684828 8.601671 13.554860 9.808985 44 H 3.044556 4.662514 4.599552 9.535224 5.743952 45 H 2.631898 3.929972 3.455314 7.854210 4.314592 46 H 2.745155 4.782294 4.140397 8.473113 5.014341 47 H 2.699078 4.526467 4.395807 9.382349 5.560915 48 H 3.427887 5.713592 5.374942 10.150532 6.475027 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999348 7.884729 6.674157 27 C 8.706511 9.618791 9.369060 8.138627 7.046379 28 C 10.083501 11.000270 10.732589 9.483811 8.412465 29 C 10.820361 11.833876 11.693964 10.504736 9.356099 30 C 10.279674 11.387049 11.407481 10.316221 9.085436 31 C 8.923704 10.050474 10.126337 9.084723 7.825782 32 H 8.967041 9.530739 9.244689 8.346239 7.705360 33 H 8.978118 10.028433 10.214530 9.380141 8.252395 34 H 5.149008 6.027421 5.843901 4.703084 3.517490 35 H 6.802508 8.064229 8.377822 7.511467 6.139642 36 H 2.909787 4.235110 5.267328 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136442 1.079649 41 H 8.286217 9.086844 8.704992 7.418141 6.423310 42 H 11.894915 12.899768 12.734087 11.525450 10.396534 43 H 10.990615 12.148199 12.253387 11.212081 9.951462 44 H 6.708047 7.877729 8.206508 7.445272 6.197450 45 H 5.310721 6.356149 6.568069 5.796478 4.630726 46 H 6.362610 7.338379 7.212617 6.061801 4.842089 47 H 6.749161 7.894672 8.044854 7.085365 5.784777 48 H 7.780642 8.868289 8.852741 7.736768 6.467225 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138032 5.137001 5.711909 6.258429 6.254044 33 H 3.394605 4.308543 4.738291 4.449522 3.558686 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709738 3.938253 4.876729 4.949922 4.039020 36 H 7.234981 8.256505 9.528797 9.938565 9.113647 37 H 8.326341 9.154234 10.513602 11.135864 10.472987 38 H 10.034453 10.646292 12.028682 12.830233 12.335269 39 H 8.100614 8.172247 9.469102 10.584154 10.535688 40 H 5.845243 6.097177 7.445382 8.444294 8.269838 41 H 2.141715 1.078127 2.141723 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899034 4.197837 5.176410 5.237201 4.263606 45 H 3.443740 4.433331 5.668828 6.124740 5.451742 46 H 3.360045 3.611669 4.716548 5.485220 5.324338 47 H 3.995923 4.610997 5.522543 5.912965 5.448126 48 H 2.664141 3.038841 3.795238 4.214881 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716725 0.000000 33 H 2.932527 4.152789 0.000000 34 H 4.416178 5.389057 5.246794 0.000000 35 H 2.804368 7.004379 4.399139 3.488493 0.000000 36 H 7.763774 9.349399 8.016270 5.250121 5.199813 37 H 9.098922 9.416132 9.050797 5.696618 6.828912 38 H 10.984142 10.352288 10.832848 7.057464 8.936649 39 H 9.376961 8.350200 9.752564 4.963614 8.038001 40 H 7.066943 7.169702 7.724425 2.690505 5.584986 41 H 3.358331 5.064357 5.007900 3.154417 4.414022 42 H 3.376739 6.941910 5.223301 6.904351 5.947248 43 H 2.129389 6.932690 3.785524 6.532424 4.530592 44 H 2.972100 5.153432 2.541031 3.533785 2.451126 45 H 4.130978 4.682546 3.704987 2.395653 3.255618 46 H 4.353294 7.438527 6.392374 2.552608 3.054035 47 H 4.500943 8.579558 6.691696 3.836885 2.508506 48 H 3.199558 7.594913 5.775286 3.652353 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686113 2.449298 0.000000 39 H 6.304108 4.943526 4.291544 0.000000 40 H 4.768864 4.285824 4.942319 2.465972 0.000000 41 H 8.175726 8.844701 10.138041 7.347795 5.422104 42 H 10.993771 12.213864 13.900899 11.566152 9.465809 43 H 9.610528 11.099375 13.062746 11.485295 9.182107 44 H 5.522501 6.719714 8.685226 7.982765 5.776847 45 H 4.826564 5.503561 7.206810 6.318140 4.271903 46 H 5.799916 6.801974 8.358391 6.287454 3.971021 47 H 5.429645 6.936461 8.818263 7.500063 5.133450 48 H 6.718185 8.072324 9.856946 7.990572 5.625216 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657836 6.246666 4.715719 0.000000 45 H 4.478371 7.181623 6.118492 1.767061 0.000000 46 H 3.371375 6.436875 6.187922 4.651679 4.332074 47 H 4.720075 6.816394 6.074732 4.766620 4.906490 48 H 3.315710 5.103961 4.705253 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632845475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234320631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000021 -0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1364 31. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000173 0.000005734 0.000002276 2 9 0.000002899 0.000004346 0.000002027 3 9 -0.000002813 -0.000002491 -0.000001290 4 8 -0.000000900 -0.000001364 -0.000000684 5 7 0.000004555 -0.000001558 0.000000212 6 7 0.000004690 -0.000003568 -0.000000461 7 7 0.000007618 -0.000003018 0.000000242 8 7 -0.000001452 0.000001399 0.000000290 9 7 -0.000003663 -0.000007546 -0.000003391 10 6 0.000006275 -0.000004741 -0.000001858 11 6 0.000006705 -0.000001184 -0.000000037 12 6 0.000003332 0.000000640 0.000000655 13 6 -0.000000056 0.000000781 0.000000377 14 6 -0.000000918 0.000003407 0.000001132 15 6 -0.000004222 0.000003322 0.000000781 16 6 -0.000001058 0.000003179 0.000001146 17 6 -0.000000198 0.000004154 0.000001626 18 6 -0.000001227 0.000001645 0.000000575 19 6 -0.000003151 -0.000005981 -0.000002553 20 6 -0.000001665 -0.000000233 -0.000000290 21 6 -0.000000854 -0.000000001 -0.000000054 22 6 -0.000001543 -0.000001798 -0.000000820 23 6 -0.000002708 -0.000004027 -0.000001906 24 6 -0.000003460 -0.000004235 -0.000002243 25 6 -0.000002893 -0.000002378 -0.000001319 26 6 0.000000212 0.000000838 0.000000333 27 6 -0.000001313 -0.000000901 -0.000000446 28 6 -0.000001453 -0.000000667 -0.000000640 29 6 -0.000000034 0.000000928 0.000000434 30 6 0.000001312 0.000002760 0.000001335 31 6 0.000001504 0.000002679 0.000001031 32 1 0.000006610 -0.000006834 -0.000001775 33 1 0.000006911 0.000001002 0.000001160 34 1 -0.000001448 -0.000001192 -0.000000596 35 1 -0.000000091 0.000004784 0.000001866 36 1 0.000000159 0.000004959 0.000001942 37 1 0.000000195 0.000001603 0.000000640 38 1 -0.000000767 -0.000001701 -0.000000737 39 1 -0.000004458 -0.000005938 -0.000002832 40 1 -0.000003550 -0.000002584 -0.000001383 41 1 -0.000002346 -0.000002311 -0.000001147 42 1 -0.000000210 0.000001027 0.000000380 43 1 0.000002438 0.000004190 0.000001899 44 1 0.000004191 0.000002366 0.000001415 45 1 0.000003144 0.000000066 0.000000378 46 1 -0.000005121 0.000001794 0.000000080 47 1 -0.000005045 0.000005134 0.000001385 48 1 -0.000004309 0.000003511 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007618 RMS 0.000002836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000065 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= -1.55D-11 DEPred=-2.64D-11 R= 5.86D-01 Trust test= 5.86D-01 RLast= 9.72D-05 DXMaxT set to 1.06D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00247 0.00305 0.00342 0.00697 Eigenvalues --- 0.00852 0.01108 0.01317 0.01680 0.01747 Eigenvalues --- 0.01829 0.01877 0.01938 0.02114 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02230 0.02238 Eigenvalues --- 0.02249 0.02255 0.02261 0.02276 0.02282 Eigenvalues --- 0.02297 0.02307 0.02315 0.02321 0.02567 Eigenvalues --- 0.02602 0.02644 0.03811 0.04637 0.04793 Eigenvalues --- 0.04956 0.05121 0.05388 0.05467 0.05609 Eigenvalues --- 0.05697 0.05958 0.05963 0.06620 0.06851 Eigenvalues --- 0.07491 0.08319 0.08560 0.09604 0.12728 Eigenvalues --- 0.15435 0.15689 0.15720 0.15893 0.15980 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16028 0.16058 0.16136 0.16367 0.16973 Eigenvalues --- 0.19077 0.19350 0.20587 0.22040 0.22235 Eigenvalues --- 0.22743 0.22932 0.23043 0.23593 0.23980 Eigenvalues --- 0.24131 0.24580 0.24937 0.24990 0.25084 Eigenvalues --- 0.25217 0.25437 0.25806 0.26132 0.26224 Eigenvalues --- 0.29334 0.30066 0.30411 0.31119 0.32551 Eigenvalues --- 0.33594 0.34365 0.34679 0.34952 0.35017 Eigenvalues --- 0.35078 0.35168 0.35341 0.35837 0.35949 Eigenvalues --- 0.35969 0.35995 0.36028 0.36053 0.36203 Eigenvalues --- 0.36395 0.36466 0.36564 0.36984 0.38557 Eigenvalues --- 0.39063 0.40284 0.41302 0.42249 0.42916 Eigenvalues --- 0.43168 0.43904 0.46108 0.46244 0.46900 Eigenvalues --- 0.47186 0.47490 0.47604 0.47896 0.48300 Eigenvalues --- 0.48847 0.49328 0.50172 0.52642 0.52680 Eigenvalues --- 0.53531 0.54176 0.54588 0.55903 0.60156 Eigenvalues --- 0.63921 0.67404 1.28578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.49000785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26765510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 0.00000 0.00000 0.00001 0.00001 -0.85037 D7 -2.93370 -0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13724 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-0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.307862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902620 8.103315 6.707147 2 9 0 -1.697564 11.031056 3.033296 3 9 0 2.321388 9.169073 -0.073985 4 8 0 1.177221 8.315231 4.492741 5 7 0 1.079570 11.286803 4.980648 6 7 0 2.365566 11.070357 5.324630 7 7 0 2.158132 13.025400 4.211693 8 7 0 -0.480594 7.326325 6.511784 9 7 0 3.577259 4.015105 12.028384 10 6 0 2.968199 12.140260 4.843237 11 6 0 0.976825 12.448663 4.315856 12 6 0 0.046905 10.313870 5.240956 13 6 0 0.063456 9.133621 4.239665 14 6 0 -1.258227 8.319404 4.395991 15 6 0 -1.262744 7.089749 3.487175 16 6 0 -1.428022 7.895502 5.824431 17 6 0 -2.170539 7.374893 8.072388 18 6 0 -0.877242 7.027825 7.795494 19 6 0 2.820837 4.525190 11.312913 20 6 0 0.069070 6.385244 8.712450 21 6 0 -0.209529 6.270319 10.078510 22 6 0 0.686245 5.659436 10.933960 23 6 0 1.889850 5.153175 10.432449 24 6 0 2.181536 5.265115 9.070315 25 6 0 1.275827 5.875742 8.223191 26 6 0 0.192920 9.629569 2.812040 27 6 0 1.221441 9.171289 1.995206 28 6 0 1.317946 9.627568 0.693818 29 6 0 0.424516 10.533164 0.153480 30 6 0 -0.603806 11.000340 0.960221 31 6 0 -0.697594 10.542462 2.259100 32 1 0 4.028960 12.289571 4.958898 33 1 0 0.036866 12.824703 3.947723 34 1 0 0.991239 7.853638 5.328416 35 1 0 -2.085161 8.975303 4.125425 36 1 0 -2.727349 7.232311 8.982137 37 1 0 -1.127872 6.671778 10.482424 38 1 0 0.464242 5.577281 11.987851 39 1 0 3.110947 4.872839 8.683903 40 1 0 1.495121 5.957167 7.169189 41 1 0 1.937590 8.464214 2.381903 42 1 0 0.535073 10.864546 -0.868065 43 1 0 -1.328215 11.713650 0.596292 44 1 0 -0.907561 10.831582 5.209636 45 1 0 0.199225 9.921174 6.243408 46 1 0 -0.412439 6.452175 3.721747 47 1 0 -2.178367 6.518440 3.627685 48 1 0 -1.197884 7.387576 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849847 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646892 4.215456 4.784678 0.000000 5 N 5.382679 3.401479 5.619271 3.012944 0.000000 6 N 6.202296 4.664845 5.723799 3.113667 1.348688 7 N 7.487685 4.498045 5.767577 4.819426 2.185705 8 N 2.551095 5.225507 7.390479 2.793353 4.523702 9 N 9.328336 12.568172 13.213929 9.002066 10.430083 10 C 7.364618 5.125969 5.781469 4.238077 2.077062 11 C 6.296858 3.287388 5.642186 4.142066 1.342544 12 C 3.966859 2.903668 5.893423 2.414953 1.442483 13 C 3.993445 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066434 5.789324 2.437372 3.822640 15 C 3.752963 3.991112 5.463648 2.909707 5.033107 16 C 1.731130 4.206518 7.104320 2.955819 4.301269 17 C 1.711847 6.243691 9.474169 4.990551 5.951899 18 C 2.538372 6.275135 8.760415 4.097123 5.467300 19 C 8.171536 11.458372 12.307580 7.973747 9.425975 20 C 3.975418 7.547010 9.488102 4.770618 6.242815 21 C 4.688144 8.632144 10.857323 6.107828 7.267399 22 C 6.059574 9.846692 11.669023 6.984527 8.201457 23 C 6.748997 10.107744 11.256056 6.766578 8.246217 24 C 6.283994 9.205384 9.943775 5.591605 7.362095 25 C 4.971910 7.896413 8.987901 4.458374 6.311275 26 C 5.204198 2.363694 3.615463 2.349699 2.869745 27 C 6.352231 3.613441 2.343382 2.640544 3.661747 28 C 7.503110 4.066477 1.344111 4.021672 4.602912 29 C 7.741095 3.611711 2.347469 4.931022 4.929362 30 C 6.834067 2.344118 3.602760 4.781272 4.368025 31 C 5.531429 1.355745 4.055088 3.669419 3.334543 32 H 8.284197 6.171294 6.163052 4.913766 3.115271 33 H 6.208584 2.657366 5.895490 4.683246 2.125865 34 H 4.138282 4.753233 5.717132 0.972631 3.451865 35 H 2.844977 2.359894 6.090178 3.348694 4.011229 36 H 2.442323 7.132996 10.547707 6.047566 6.851529 37 H 4.410413 8.649703 11.382954 6.625006 7.512709 38 H 6.752957 10.705191 12.721550 8.011329 9.059700 39 H 7.106794 9.642343 9.786809 5.758056 7.679813 40 H 4.915237 7.283076 7.966343 3.581188 5.776454 41 H 6.501202 4.497481 2.583700 2.248554 3.931499 42 H 8.765043 4.498112 2.587686 5.970728 5.889162 43 H 7.270201 2.557604 4.499306 5.745326 5.020180 44 H 3.696788 2.323865 6.411450 3.345485 2.051427 45 H 3.625066 3.890304 6.706615 2.569117 2.057794 46 H 4.223728 4.805378 5.409521 2.567572 5.213881 47 H 3.538285 4.576918 6.401251 3.903428 5.931438 48 H 4.648457 3.724784 4.678698 3.272059 5.180200 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850540 6.688254 0.000000 9 N 9.807400 12.012494 7.606788 0.000000 10 C 1.318938 1.355924 6.152413 10.863491 0.000000 11 C 2.201353 1.318696 5.760601 11.720506 2.082982 12 C 2.440382 3.587347 3.289177 9.909946 3.468117 13 C 3.198094 4.419773 2.953783 9.960430 4.223944 14 C 4.643489 5.818236 2.463229 10.008113 5.715036 15 C 5.690880 6.889069 3.133048 10.287435 6.726622 16 C 4.972004 6.463535 1.301552 8.865628 6.189303 17 C 6.463967 8.097566 2.300816 7.744370 7.716395 18 C 5.741345 7.617614 1.376351 6.843714 7.045582 19 C 8.882905 11.095948 6.465032 1.159422 9.993383 20 C 6.221053 8.289310 2.455748 5.377766 7.516379 21 C 7.229859 9.255079 3.729632 4.819519 8.483056 22 C 7.972626 10.080315 4.867820 3.501364 9.181791 23 C 7.831294 10.037017 5.070819 2.586418 9.012296 24 C 6.911213 9.155806 4.228665 3.501534 8.108924 25 C 6.047580 8.245496 2.849232 4.820586 7.316584 26 C 3.620687 4.165664 4.409837 11.310038 4.258110 27 C 4.000069 4.543609 5.167233 11.523922 4.469590 28 C 4.962214 4.962522 6.509931 12.848215 5.123928 29 C 5.549508 5.068111 7.178515 13.908208 5.571974 30 C 5.279217 4.722418 6.658335 13.739689 5.397819 31 C 4.365672 4.258259 5.336286 12.502786 4.761171 32 H 2.094545 2.144705 6.883411 10.892587 1.077444 33 H 3.224353 2.147027 6.088870 12.467578 3.140560 34 H 3.498010 5.418102 1.960794 8.143182 4.745408 35 H 5.063232 5.866537 3.314887 10.914364 6.005718 36 H 7.351581 8.954604 3.340567 7.705720 8.582407 37 H 7.625906 9.512539 4.075951 5.620157 8.859035 38 H 8.842365 10.900109 5.825734 3.483233 10.019381 39 H 7.088691 9.347341 4.861776 3.484065 8.221101 40 H 5.504978 7.690662 2.492033 5.631934 6.768356 41 H 3.954085 4.919470 4.919180 10.748846 4.542426 42 H 6.460847 5.753917 8.246985 14.916037 6.337707 43 H 6.034487 5.190995 7.413510 14.629559 6.056213 44 H 3.283839 3.899641 3.763604 10.633593 4.107116 45 H 2.618742 4.195403 2.695815 8.930773 3.814713 46 H 5.622646 7.074968 2.924567 9.531906 6.711241 47 H 6.651835 7.841353 3.442839 10.486451 7.718132 48 H 5.879578 6.795513 4.132765 11.228108 6.760859 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439412 1.547852 0.000000 14 C 4.696026 2.528879 1.560203 0.000000 15 C 5.866885 3.896907 2.549993 1.529058 0.000000 16 C 5.365666 2.892120 2.503783 1.499654 2.477765 17 C 7.054118 4.644529 4.772171 3.903883 4.682902 18 C 6.703055 4.263544 4.238303 3.656493 4.325975 19 C 10.730359 8.835846 8.880969 8.881364 9.192104 20 C 7.544476 5.242697 5.249706 4.912689 5.438158 21 C 8.531563 6.310150 6.508850 6.131030 6.725059 22 C 9.485639 7.381247 7.567788 7.321300 7.829366 23 C 9.564020 7.548564 7.584869 7.508276 7.869308 24 C 8.698252 6.686597 6.541161 6.558198 6.809098 25 C 7.652449 5.486435 5.286975 5.200036 5.508903 26 C 3.289873 2.527691 1.516852 2.516200 3.004238 27 C 4.023237 3.635921 2.525856 3.555029 3.567906 28 C 4.603705 4.771061 3.793516 4.696174 4.572016 29 C 4.615144 5.106182 4.334281 5.072599 5.081090 30 C 3.981999 4.383989 3.832054 4.406836 4.702385 31 C 3.266118 3.081882 2.546894 3.134103 3.707936 32 H 3.123194 4.454179 5.118841 6.635769 7.563481 33 H 1.077242 2.824330 3.702705 4.709133 5.898372 34 H 4.705289 2.636695 1.919509 2.479204 3.009009 35 H 4.634248 2.753520 2.157469 1.089601 2.153845 36 H 7.918675 5.584704 5.821908 4.936884 5.688585 37 H 8.707969 6.489832 6.815568 6.306848 7.009023 38 H 10.312039 8.254092 8.534785 8.253633 8.805199 39 H 9.001524 7.130713 6.869696 7.025289 7.144918 40 H 7.109829 4.979586 4.552102 4.566368 4.737699 41 H 4.532006 3.894882 2.722456 3.780314 3.654165 42 H 5.438530 6.153185 5.413634 6.115878 6.037330 43 H 4.437185 5.042146 4.676267 5.095441 5.453618 44 H 2.639073 1.086283 2.183297 2.663836 4.134530 45 H 3.272358 1.087347 2.157234 2.846539 4.213210 46 H 6.183922 4.175126 2.772159 2.157894 1.088367 47 H 6.752508 4.686125 3.498495 2.163429 1.088348 48 H 5.818465 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014991 2.496360 3.708416 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722686 10.257946 6.734673 27 C 4.828069 7.187816 6.530104 10.533944 7.362838 28 C 6.071539 8.466839 7.874727 11.876789 8.739040 29 C 6.522948 8.911682 8.507782 12.898490 9.517750 30 C 5.829228 8.135197 7.910538 12.682033 9.047040 31 C 4.500167 6.782136 6.560229 11.426217 7.714659 32 H 7.059437 8.501862 7.733245 10.105378 8.039338 33 H 5.474026 7.182335 7.017460 11.440211 8.010637 34 H 2.469941 4.213718 3.203071 7.088032 3.802402 35 H 2.117646 4.259943 4.326794 9.774063 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718419 2.721980 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032714 2.677065 4.580232 2.144417 41 H 4.847864 7.102462 6.268450 9.800968 6.920211 42 H 7.580136 9.971445 9.579787 13.920789 10.586198 43 H 6.474693 8.684833 8.601677 13.554872 9.808993 44 H 3.044572 4.662527 4.599582 9.535278 5.743992 45 H 2.631886 3.929948 3.455318 7.854258 4.314616 46 H 2.745156 4.782301 4.140390 8.473084 5.014325 47 H 2.699076 4.526473 4.395797 9.382314 5.560895 48 H 3.427887 5.713597 5.374937 10.150510 6.475016 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782820 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015492 9.053779 8.999350 7.884736 6.674164 27 C 8.706498 9.618777 9.369049 8.138621 7.046375 28 C 10.083489 11.000256 10.732577 9.483802 8.412458 29 C 10.820355 11.833870 11.693960 10.504733 9.356097 30 C 10.279676 11.387053 11.407487 10.316229 9.085443 31 C 8.923709 10.050480 10.126347 9.084736 7.825794 32 H 8.966973 9.530677 9.244658 8.346239 7.705359 33 H 8.978152 10.028473 10.214577 9.380189 8.252438 34 H 5.148994 6.027410 5.843899 4.703092 3.517498 35 H 6.802511 8.064231 8.377824 7.511468 6.139643 36 H 2.909790 4.235112 5.267328 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151065 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286197 9.086822 8.704973 7.418127 6.423300 42 H 11.894909 12.899761 12.734080 11.525445 10.396530 43 H 10.990622 12.148207 12.253398 11.212093 9.951473 44 H 6.708077 7.877766 8.206558 7.445329 6.197504 45 H 5.310727 6.356168 6.568112 5.796538 4.630781 46 H 6.362600 7.338363 7.212591 6.061766 4.842058 47 H 6.749150 7.894653 8.044821 7.085323 5.784738 48 H 7.780635 8.868277 8.852721 7.736743 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138075 5.137054 5.711984 6.258516 6.254123 33 H 3.394557 4.308477 4.738221 4.449461 3.558641 34 H 3.181728 3.591586 4.973235 5.854998 5.614894 35 H 2.709741 3.938256 4.876732 4.949925 4.039023 36 H 7.234978 8.256499 9.528793 9.938565 9.113650 37 H 8.326332 9.154218 10.513588 11.135856 10.472987 38 H 10.034448 10.646276 12.028666 12.830225 12.335271 39 H 8.100626 8.172245 9.469095 10.584154 10.535698 40 H 5.845255 6.097178 7.445379 8.444295 8.269847 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899027 4.197830 5.176402 5.237193 4.263598 45 H 3.443742 4.433337 5.668835 6.124746 5.451745 46 H 3.360038 3.611660 4.716535 5.485207 5.324326 47 H 3.995923 4.610996 5.522541 5.912962 5.448123 48 H 2.664141 3.038844 3.795237 4.214874 3.949844 31 32 33 34 35 31 C 0.000000 32 H 5.716783 0.000000 33 H 2.932491 4.152789 0.000000 34 H 4.416178 5.389044 5.246774 0.000000 35 H 2.804371 7.004393 4.399143 3.488489 0.000000 36 H 7.763776 9.349333 8.016300 5.250107 5.199815 37 H 9.098922 9.416042 9.050825 5.696598 6.828914 38 H 10.984146 10.352209 10.832887 7.057450 8.936652 39 H 9.376977 8.350229 9.752617 4.963630 8.038002 40 H 7.066958 7.169733 7.724468 2.690529 5.584986 41 H 3.358331 5.064394 5.007835 3.154413 4.414024 42 H 3.376739 6.942006 5.223240 6.904349 5.947252 43 H 2.129389 6.932773 3.785495 6.532424 4.530595 44 H 2.972093 5.153430 2.541043 3.533794 2.451127 45 H 4.130980 4.682536 3.704999 2.395663 3.255602 46 H 4.353285 7.438532 6.392344 2.552606 3.054035 47 H 4.500941 8.579568 6.691685 3.836879 2.508508 48 H 3.199550 7.594946 5.775253 3.652355 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263490 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768860 4.285824 4.942320 2.465972 0.000000 41 H 8.175716 8.844678 10.138016 7.347786 5.422101 42 H 10.993771 12.213857 13.900891 11.566148 9.465808 43 H 9.610534 11.099379 13.062754 11.485309 9.182119 44 H 5.522512 6.719732 8.685259 7.982829 5.776907 45 H 4.826536 5.503545 7.206820 6.318214 4.271975 46 H 5.799925 6.801973 8.358378 6.287412 3.970980 47 H 5.429655 6.936462 8.818250 7.500012 5.133400 48 H 6.718191 8.072324 9.856937 7.990541 5.625188 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657831 6.246657 4.715711 0.000000 45 H 4.478378 7.181629 6.118494 1.767061 0.000000 46 H 3.371368 6.436860 6.187910 4.651684 4.332073 47 H 4.720076 6.816389 6.074728 4.766625 4.906480 48 H 3.315718 5.103953 4.705241 4.427656 4.777048 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6625796636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6227271955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000020 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000079 0.000005754 0.000002246 2 9 0.000002966 0.000004362 0.000002019 3 9 -0.000002807 -0.000002487 -0.000001299 4 8 -0.000001029 -0.000001329 -0.000000680 5 7 0.000005105 -0.000001015 -0.000000001 6 7 0.000004844 -0.000004003 -0.000001128 7 7 0.000007267 -0.000003179 -0.000000587 8 7 -0.000001450 0.000001165 0.000000401 9 7 -0.000003683 -0.000007517 -0.000003339 10 6 0.000006244 -0.000004888 -0.000000705 11 6 0.000006299 -0.000000835 0.000000562 12 6 0.000003113 0.000000579 0.000000563 13 6 0.000000255 0.000000632 0.000000331 14 6 -0.000001104 0.000003290 0.000001098 15 6 -0.000004116 0.000003441 0.000000871 16 6 -0.000000973 0.000003240 0.000001201 17 6 -0.000000274 0.000004051 0.000001476 18 6 -0.000001000 0.000001830 0.000000574 19 6 -0.000003203 -0.000005936 -0.000002730 20 6 -0.000001641 -0.000000230 -0.000000293 21 6 -0.000000872 0.000000004 -0.000000166 22 6 -0.000001380 -0.000001899 -0.000000909 23 6 -0.000002701 -0.000004013 -0.000001901 24 6 -0.000003468 -0.000004257 -0.000002029 25 6 -0.000002996 -0.000002360 -0.000001241 26 6 0.000000202 0.000000843 0.000000346 27 6 -0.000001242 -0.000000927 -0.000000526 28 6 -0.000001397 -0.000000809 -0.000000408 29 6 -0.000000055 0.000001020 0.000000353 30 6 0.000001363 0.000002782 0.000001209 31 6 0.000001273 0.000002728 0.000001210 32 1 0.000006750 -0.000006800 -0.000001880 33 1 0.000007026 0.000000887 0.000001229 34 1 -0.000001348 -0.000001249 -0.000000587 35 1 -0.000000152 0.000004839 0.000001835 36 1 0.000000125 0.000004958 0.000001943 37 1 0.000000185 0.000001601 0.000000655 38 1 -0.000000777 -0.000001699 -0.000000735 39 1 -0.000004495 -0.000005890 -0.000002817 40 1 -0.000003545 -0.000002535 -0.000001426 41 1 -0.000002380 -0.000002301 -0.000001194 42 1 -0.000000217 0.000001042 0.000000367 43 1 0.000002449 0.000004187 0.000001927 44 1 0.000004059 0.000002368 0.000001400 45 1 0.000003210 0.000000102 0.000000440 46 1 -0.000005113 0.000001784 0.000000096 47 1 -0.000005084 0.000005112 0.000001384 48 1 -0.000004314 0.000003557 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007517 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000060 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= 1.26D-10 DEPred=-2.31D-11 R=-5.48D+00 Trust test=-5.48D+00 RLast= 1.20D-04 DXMaxT set to 5.30D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00241 0.00319 0.00351 0.00700 Eigenvalues --- 0.00846 0.01122 0.01329 0.01682 0.01768 Eigenvalues --- 0.01832 0.01891 0.01938 0.02116 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02243 Eigenvalues --- 0.02247 0.02256 0.02262 0.02274 0.02282 Eigenvalues --- 0.02297 0.02308 0.02314 0.02322 0.02567 Eigenvalues --- 0.02626 0.02665 0.03849 0.04660 0.04801 Eigenvalues --- 0.04961 0.05125 0.05402 0.05473 0.05608 Eigenvalues --- 0.05697 0.05963 0.06026 0.06603 0.06986 Eigenvalues --- 0.07518 0.08363 0.08571 0.09608 0.12745 Eigenvalues --- 0.15511 0.15667 0.15704 0.15896 0.15979 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16013 Eigenvalues --- 0.16026 0.16060 0.16136 0.16358 0.16963 Eigenvalues --- 0.19106 0.19373 0.20516 0.22041 0.22263 Eigenvalues --- 0.22768 0.22991 0.23054 0.23598 0.23989 Eigenvalues --- 0.24155 0.24586 0.24939 0.24995 0.25096 Eigenvalues --- 0.25214 0.25473 0.25839 0.26145 0.26292 Eigenvalues --- 0.29430 0.30087 0.30457 0.31187 0.32613 Eigenvalues --- 0.33600 0.34297 0.34713 0.34955 0.35017 Eigenvalues --- 0.35084 0.35162 0.35348 0.35839 0.35949 Eigenvalues --- 0.35969 0.35995 0.36029 0.36057 0.36208 Eigenvalues --- 0.36406 0.36474 0.36586 0.36994 0.38563 Eigenvalues --- 0.39008 0.40200 0.41291 0.42253 0.42918 Eigenvalues --- 0.43276 0.43943 0.46117 0.46270 0.46898 Eigenvalues --- 0.47204 0.47521 0.47615 0.47898 0.48314 Eigenvalues --- 0.48848 0.49344 0.50189 0.52655 0.52726 Eigenvalues --- 0.53575 0.54069 0.54519 0.55924 0.60184 Eigenvalues --- 0.63944 0.67249 1.28623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.44754750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42693 0.57307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 -0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 -0.00000 0.00000 -0.00000 1.83801 R7 2.54865 0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 0.00000 2.49198 R13 2.45958 0.00000 -0.00000 0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 -0.00000 0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 -0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 -0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 0.00000 2.05905 R26 2.05672 0.00000 -0.00000 0.00000 0.00000 2.05672 R27 2.05668 0.00000 0.00000 -0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 -0.00000 0.00000 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2.60860 0.00000 0.00000 -0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85417 0.00000 -0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 -0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 -0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 -0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 -0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 -0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 -0.00000 0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 -0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 0.00000 1.97133 A16 1.87797 -0.00000 -0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 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 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.729098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902627 8.103297 6.707139 2 9 0 -1.697552 11.031066 3.033311 3 9 0 2.321378 9.169073 -0.073993 4 8 0 1.177219 8.315215 4.492732 5 7 0 1.079581 11.286793 4.980644 6 7 0 2.365585 11.070337 5.324592 7 7 0 2.158129 13.025400 4.211693 8 7 0 -0.480595 7.326325 6.511785 9 7 0 3.577261 4.015134 12.028401 10 6 0 2.968208 12.140247 4.843203 11 6 0 0.976823 12.448665 4.315874 12 6 0 0.046919 10.313858 5.240960 13 6 0 0.063459 9.133613 4.239664 14 6 0 -1.258228 8.319403 4.395991 15 6 0 -1.262754 7.089751 3.487170 16 6 0 -1.428024 7.895498 5.824429 17 6 0 -2.170547 7.374876 8.072380 18 6 0 -0.877247 7.027818 7.795492 19 6 0 2.820839 4.525213 11.312925 20 6 0 0.069067 6.385243 8.712451 21 6 0 -0.209544 6.270302 10.078507 22 6 0 0.686232 5.659426 10.933961 23 6 0 1.889850 5.153189 10.432458 24 6 0 2.181547 5.265144 9.070328 25 6 0 1.275836 5.875764 8.223200 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221437 9.171285 1.995201 28 6 0 1.317941 9.627571 0.693815 29 6 0 0.424516 10.533176 0.153485 30 6 0 -0.603800 11.000355 0.960232 31 6 0 -0.697587 10.542469 2.259109 32 1 0 4.028973 12.289553 4.958841 33 1 0 0.036857 12.824714 3.947769 34 1 0 0.991239 7.853623 5.328408 35 1 0 -2.085159 8.975308 4.125428 36 1 0 -2.727360 7.232289 8.982127 37 1 0 -1.127898 6.671743 10.482416 38 1 0 0.464219 5.577259 11.987849 39 1 0 3.110968 4.872887 8.683921 40 1 0 1.495140 5.957201 7.169200 41 1 0 1.937582 8.464203 2.381891 42 1 0 0.535071 10.864563 -0.868059 43 1 0 -1.328206 11.713672 0.596310 44 1 0 -0.907547 10.831570 5.209651 45 1 0 0.199249 9.921158 6.243409 46 1 0 -0.412453 6.452172 3.721739 47 1 0 -2.178380 6.518447 3.627680 48 1 0 -1.197894 7.387581 2.442200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646898 4.215456 4.784678 0.000000 5 N 5.382696 3.401466 5.619266 3.012950 0.000000 6 N 6.202324 4.664825 5.723764 3.113664 1.348688 7 N 7.487697 4.498025 5.767583 4.819441 2.185704 8 N 2.551095 5.225502 7.390483 2.793354 4.523699 9 N 9.328336 12.568158 13.213942 9.002067 10.430068 10 C 7.364641 5.125945 5.781443 4.238082 2.077062 11 C 6.296865 3.287375 5.642206 4.142082 1.342544 12 C 3.966874 2.903666 5.893422 2.414954 1.442483 13 C 3.993452 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066434 5.789324 2.437372 3.822639 15 C 3.752953 3.991115 5.463649 2.909705 5.033106 16 C 1.731130 4.206516 7.104322 2.955820 4.301272 17 C 1.711847 6.243691 9.474172 4.990557 5.951913 18 C 2.538372 6.275131 8.760420 4.097127 5.467304 19 C 8.171537 11.458359 12.307592 7.973747 9.425961 20 C 3.975418 7.547003 9.488109 4.770621 6.242813 21 C 4.688143 8.632140 10.857334 6.107837 7.267409 22 C 6.059574 9.846686 11.669035 6.984534 8.201461 23 C 6.748998 10.107733 11.256067 6.766579 8.246206 24 C 6.283995 9.205370 9.943783 5.591600 7.362072 25 C 4.971911 7.896400 8.987906 4.458367 6.311254 26 C 5.204202 2.363694 3.615463 2.349699 2.869739 27 C 6.352233 3.613441 2.343382 2.640544 3.661744 28 C 7.503111 4.066477 1.344111 4.021672 4.602905 29 C 7.741096 3.611711 2.347469 4.931022 4.929352 30 C 6.834068 2.344118 3.602760 4.781272 4.368012 31 C 5.531432 1.355745 4.055088 3.669419 3.334531 32 H 8.284224 6.171268 6.163010 4.913768 3.115271 33 H 6.208580 2.657364 5.895534 4.683267 2.125866 34 H 4.138288 4.753232 5.717134 0.972631 3.451869 35 H 2.844977 2.359894 6.090176 3.348693 4.011226 36 H 2.442323 7.132996 10.547711 6.047573 6.851546 37 H 4.410411 8.649704 11.382967 6.625019 7.512733 38 H 6.752956 10.705187 12.721564 8.011339 9.059711 39 H 7.106795 9.642325 9.786814 5.758044 7.679778 40 H 4.915240 7.283060 7.966344 3.581171 5.776419 41 H 6.501204 4.497481 2.583700 2.248554 3.931500 42 H 8.765043 4.498112 2.587686 5.970729 5.889150 43 H 7.270203 2.557605 4.499306 5.745326 5.020165 44 H 3.696795 2.323868 6.411455 3.345485 2.051427 45 H 3.625093 3.890306 6.706611 2.569115 2.057795 46 H 4.223719 4.805381 5.409525 2.567570 5.213883 47 H 3.538270 4.576920 6.401251 3.903426 5.931437 48 H 4.648448 3.724788 4.678698 3.272056 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850546 6.688254 0.000000 9 N 9.807401 12.012483 7.606789 0.000000 10 C 1.318938 1.355924 6.152418 10.863492 0.000000 11 C 2.201354 1.318697 5.760595 11.720486 2.082982 12 C 2.440383 3.587346 3.289167 9.909925 3.468117 13 C 3.198085 4.419777 2.953780 9.960424 4.223940 14 C 4.643485 5.818235 2.463230 10.008116 5.715033 15 C 5.690872 6.889071 3.133055 10.287451 6.726617 16 C 4.972013 6.463537 1.301552 8.865629 6.189310 17 C 6.463998 8.097578 2.300816 7.744370 7.716421 18 C 5.741365 7.617619 1.376351 6.843714 7.045599 19 C 8.882908 11.095939 6.465033 1.159422 9.993386 20 C 6.221069 8.289312 2.455748 5.377766 7.516393 21 C 7.229892 9.255092 3.729633 4.819519 8.483087 22 C 7.972654 10.080325 4.867821 3.501363 9.181818 23 C 7.831300 10.037011 5.070819 2.586418 9.012303 24 C 6.911199 9.155788 4.228665 3.501534 8.108912 25 C 6.047568 8.245479 2.849232 4.820586 7.316574 26 C 3.620663 4.165663 4.409836 11.310036 4.258093 27 C 4.000040 4.543615 5.167235 11.523928 4.469571 28 C 4.962179 4.962522 6.509934 12.848222 5.123899 29 C 5.549471 5.068100 7.178516 13.908210 5.571939 30 C 5.279184 4.722400 6.658334 13.739685 5.397783 31 C 4.365645 4.258244 5.336283 12.502780 4.761144 32 H 2.094545 2.144705 6.883420 10.892600 1.077444 33 H 3.224353 2.147027 6.088860 12.467549 3.140560 34 H 3.498012 5.418114 1.960796 8.143182 4.745416 35 H 5.063226 5.866530 3.314886 10.914363 6.005710 36 H 7.351617 8.954618 3.340567 7.705720 8.582438 37 H 7.625956 9.512565 4.075953 5.620156 8.859082 38 H 8.842403 10.900125 5.825735 3.483232 10.019418 39 H 7.088659 9.347310 4.861776 3.484066 8.221072 40 H 5.504945 7.690633 2.492032 5.631934 6.768327 41 H 3.954062 4.919485 4.919184 10.748856 4.542416 42 H 6.460808 5.753904 8.246987 14.916040 6.337668 43 H 6.034453 5.190969 7.413508 14.629553 6.056175 44 H 3.283841 3.899638 3.763587 10.633563 4.107116 45 H 2.618750 4.195402 2.695806 8.930746 3.814717 46 H 5.622640 7.074975 2.924576 9.531926 6.711241 47 H 6.651829 7.841353 3.442848 10.486472 7.718128 48 H 5.879563 6.795513 4.132770 11.228124 6.760847 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439420 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866891 3.896907 2.549992 1.529058 0.000000 16 C 5.365665 2.892121 2.503784 1.499654 2.477765 17 C 7.054120 4.644536 4.772175 3.903883 4.682898 18 C 6.703051 4.263541 4.238303 3.656494 4.325978 19 C 10.730341 8.835826 8.880964 8.881366 9.192118 20 C 7.544468 5.242687 5.249704 4.912690 5.438165 21 C 8.531564 6.310150 6.508853 6.131031 6.725063 22 C 9.485636 7.381242 7.567789 7.321302 7.829372 23 C 9.564005 7.548547 7.584865 7.508278 7.869320 24 C 8.698227 6.686569 6.541151 6.558199 6.809115 25 C 7.652427 5.486409 5.286965 5.200037 5.508919 26 C 3.289883 2.527691 1.516852 2.516200 3.004239 27 C 4.023255 3.635921 2.525856 3.555029 3.567907 28 C 4.603721 4.771060 3.793516 4.696174 4.572018 29 C 4.615151 5.106180 4.334281 5.072600 5.081093 30 C 3.981998 4.383987 3.832053 4.406837 4.702388 31 C 3.266116 3.081880 2.546893 3.134103 3.707939 32 H 3.123194 4.454180 5.118835 6.635765 7.563473 33 H 1.077242 2.824330 3.702720 4.709137 5.898384 34 H 4.705299 2.636692 1.919509 2.479205 3.009010 35 H 4.634243 2.753522 2.157469 1.089601 2.153845 36 H 7.918679 5.584714 5.821912 4.936883 5.688579 37 H 8.707980 6.489843 6.815577 6.306849 7.009022 38 H 10.312040 8.254092 8.534790 8.253635 8.805203 39 H 9.001490 7.130677 6.869681 7.025290 7.144939 40 H 7.109798 4.979550 4.552086 4.566369 4.737721 41 H 4.532028 3.894882 2.722456 3.780313 3.654164 42 H 5.438537 6.153184 5.413634 6.115879 6.037333 43 H 4.437176 5.042144 4.676266 5.095442 5.453622 44 H 2.639068 1.086283 2.183297 2.663833 4.134528 45 H 3.272354 1.087347 2.157234 2.846544 4.213213 46 H 6.183932 4.175126 2.772159 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818472 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708416 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753458 2.446515 2.417699 25 C 4.140566 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734673 27 C 4.828070 7.187820 6.530107 10.533948 7.362842 28 C 6.071540 8.466842 7.874730 11.876795 8.739045 29 C 6.522948 8.911684 8.507784 12.898492 9.517751 30 C 5.829228 8.135198 7.910537 12.682030 9.047039 31 C 4.500167 6.782137 6.560228 11.426211 7.714656 32 H 7.059446 8.501896 7.733268 10.105393 8.039361 33 H 5.474021 7.182325 7.017447 11.440184 8.010619 34 H 2.469944 4.213725 3.203076 7.088032 3.802406 35 H 2.117646 4.259943 4.326793 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677065 4.580232 2.144417 41 H 4.847865 7.102466 6.268456 9.800978 6.920218 42 H 7.580137 9.971446 9.579789 13.920792 10.586200 43 H 6.474693 8.684833 8.601675 13.554865 9.808990 44 H 3.044564 4.662523 4.599568 9.535249 5.743972 45 H 2.631893 3.929965 3.455318 7.854232 4.314605 46 H 2.745156 4.782297 4.140395 8.473102 5.014335 47 H 2.699076 4.526466 4.395801 9.382333 5.560905 48 H 3.427887 5.713593 5.374940 10.150524 6.475023 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999349 7.884730 6.674158 27 C 8.706506 9.618786 9.369054 8.138622 7.046375 28 C 10.083497 11.000264 10.732583 9.483804 8.412459 29 C 10.820360 11.833875 11.693962 10.504732 9.356096 30 C 10.279678 11.387053 11.407484 10.316223 9.085437 31 C 8.923709 10.050479 10.126342 9.084728 7.825786 32 H 8.967017 9.530717 9.244675 8.346234 7.705355 33 H 8.978139 10.028455 10.214552 9.380160 8.252411 34 H 5.149002 6.027417 5.843900 4.703086 3.517491 35 H 6.802510 8.064230 8.377823 7.511467 6.139642 36 H 2.909788 4.235111 5.267328 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286208 9.086834 8.704982 7.418132 6.423303 42 H 11.894914 12.899766 12.734083 11.525445 10.396530 43 H 10.990621 12.148205 12.253393 11.212085 9.951466 44 H 6.708065 7.877749 8.206531 7.445296 6.197472 45 H 5.310729 6.356162 6.568089 5.796502 4.630748 46 H 6.362606 7.338372 7.212607 6.061788 4.842078 47 H 6.749153 7.894661 8.044838 7.085348 5.784761 48 H 7.780638 8.868284 8.852734 7.736759 6.467217 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138051 5.137024 5.711942 6.258467 6.254078 33 H 3.394584 4.308515 4.738261 4.449496 3.558666 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709740 3.938254 4.876730 4.949924 4.039022 36 H 7.234981 8.256503 9.528796 9.938566 9.113650 37 H 8.326341 9.154229 10.513599 11.135864 10.472991 38 H 10.034453 10.646287 12.028677 12.830232 12.335273 39 H 8.100616 8.172242 9.469095 10.584150 10.535689 40 H 5.845245 6.097173 7.445376 8.444291 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899031 4.197834 5.176407 5.237198 4.263603 45 H 3.443741 4.433334 5.668832 6.124743 5.451744 46 H 3.360040 3.611662 4.716539 5.485212 5.324331 47 H 3.995924 4.610996 5.522542 5.912964 5.448126 48 H 2.664141 3.038843 3.795238 4.214878 3.949849 31 32 33 34 35 31 C 0.000000 32 H 5.716750 0.000000 33 H 2.932511 4.152789 0.000000 34 H 4.416178 5.389052 5.246785 0.000000 35 H 2.804370 7.004385 4.399140 3.488490 0.000000 36 H 7.763778 9.349374 8.016288 5.250114 5.199814 37 H 9.098927 9.416103 9.050819 5.696611 6.828914 38 H 10.984147 10.352261 10.832872 7.057459 8.936651 39 H 9.376965 8.350203 9.752582 4.963618 8.038001 40 H 7.066947 7.169706 7.724438 2.690511 5.584985 41 H 3.358331 5.064374 5.007872 3.154415 4.414023 42 H 3.376739 6.941952 5.223275 6.904350 5.947251 43 H 2.129389 6.932726 3.785511 6.532424 4.530594 44 H 2.972097 5.153431 2.541036 3.533789 2.451126 45 H 4.130979 4.682542 3.704993 2.395658 3.255610 46 H 4.353289 7.438528 6.392360 2.552607 3.054035 47 H 4.500943 8.579562 6.691691 3.836881 2.508508 48 H 3.199554 7.594929 5.775271 3.652355 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175721 8.844692 10.138031 7.347787 5.422098 42 H 10.993772 12.213864 13.900898 11.566146 9.465805 43 H 9.610534 11.099382 13.062753 11.485298 9.182109 44 H 5.522511 6.719730 8.685246 7.982790 5.776869 45 H 4.826555 5.503562 7.206820 6.318168 4.271929 46 H 5.799919 6.801973 8.358385 6.287439 3.971007 47 H 5.429646 6.936456 8.818253 7.500043 5.133431 48 H 6.718186 8.072323 9.856942 7.990561 5.625207 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246662 4.715716 0.000000 45 H 4.478375 7.181626 6.118493 1.767061 0.000000 46 H 3.371369 6.436865 6.187915 4.651681 4.332074 47 H 4.720075 6.816392 6.074731 4.766622 4.906485 48 H 3.315715 5.103957 4.705247 4.427657 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628381718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229856970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000009 -0.000008 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 436. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000107 0.000005777 0.000002267 2 9 0.000002941 0.000004338 0.000002033 3 9 -0.000002801 -0.000002489 -0.000001301 4 8 -0.000001090 -0.000001390 -0.000000657 5 7 0.000004760 -0.000001353 0.000000126 6 7 0.000004622 -0.000003782 -0.000000985 7 7 0.000007614 -0.000003177 -0.000000407 8 7 -0.000001481 0.000001273 0.000000304 9 7 -0.000003647 -0.000007541 -0.000003344 10 6 0.000006307 -0.000004666 -0.000001036 11 6 0.000006490 -0.000000995 0.000000476 12 6 0.000003212 0.000000633 0.000000576 13 6 0.000000224 0.000000829 0.000000338 14 6 -0.000001120 0.000003242 0.000001099 15 6 -0.000004114 0.000003414 0.000000840 16 6 -0.000000900 0.000003210 0.000001157 17 6 -0.000000246 0.000004099 0.000001558 18 6 -0.000001120 0.000001774 0.000000549 19 6 -0.000003296 -0.000005907 -0.000002751 20 6 -0.000001636 -0.000000222 -0.000000292 21 6 -0.000000844 -0.000000016 -0.000000087 22 6 -0.000001349 -0.000001885 -0.000000896 23 6 -0.000002695 -0.000004017 -0.000001851 24 6 -0.000003486 -0.000004266 -0.000002043 25 6 -0.000002938 -0.000002388 -0.000001271 26 6 0.000000119 0.000000869 0.000000346 27 6 -0.000001324 -0.000000882 -0.000000468 28 6 -0.000001412 -0.000000753 -0.000000508 29 6 -0.000000082 0.000001005 0.000000390 30 6 0.000001363 0.000002744 0.000001266 31 6 0.000001478 0.000002606 0.000001181 32 1 0.000006681 -0.000006807 -0.000001848 33 1 0.000006942 0.000000910 0.000001173 34 1 -0.000001331 -0.000001205 -0.000000626 35 1 -0.000000129 0.000004815 0.000001857 36 1 0.000000141 0.000004941 0.000001933 37 1 0.000000178 0.000001630 0.000000652 38 1 -0.000000769 -0.000001686 -0.000000764 39 1 -0.000004495 -0.000005915 -0.000002828 40 1 -0.000003563 -0.000002555 -0.000001418 41 1 -0.000002338 -0.000002319 -0.000001172 42 1 -0.000000213 0.000001031 0.000000378 43 1 0.000002434 0.000004194 0.000001913 44 1 0.000004153 0.000002362 0.000001420 45 1 0.000003182 0.000000087 0.000000399 46 1 -0.000005137 0.000001787 0.000000082 47 1 -0.000005081 0.000005110 0.000001379 48 1 -0.000004312 0.000003538 0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007614 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000017 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 DE= -1.12D-10 DEPred=-2.73D-11 R= 4.10D+00 Trust test= 4.10D+00 RLast= 6.98D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00235 0.00301 0.00343 0.00689 Eigenvalues --- 0.00845 0.01113 0.01318 0.01680 0.01758 Eigenvalues --- 0.01828 0.01880 0.01938 0.02114 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02241 Eigenvalues --- 0.02248 0.02256 0.02262 0.02274 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02323 0.02563 Eigenvalues --- 0.02623 0.02648 0.03808 0.04677 0.04802 Eigenvalues --- 0.04951 0.05125 0.05388 0.05463 0.05609 Eigenvalues --- 0.05696 0.05966 0.05991 0.06589 0.06863 Eigenvalues --- 0.07518 0.08316 0.08553 0.09611 0.12733 Eigenvalues --- 0.15458 0.15657 0.15700 0.15891 0.15979 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16014 Eigenvalues --- 0.16023 0.16061 0.16136 0.16351 0.16973 Eigenvalues --- 0.19092 0.19377 0.20560 0.22042 0.22241 Eigenvalues --- 0.22740 0.22920 0.23052 0.23587 0.23991 Eigenvalues --- 0.24152 0.24583 0.24944 0.24991 0.25094 Eigenvalues --- 0.25210 0.25504 0.25823 0.26125 0.26238 Eigenvalues --- 0.29367 0.30086 0.30404 0.31169 0.32612 Eigenvalues --- 0.33590 0.34257 0.34691 0.34950 0.35017 Eigenvalues --- 0.35079 0.35142 0.35344 0.35838 0.35949 Eigenvalues --- 0.35970 0.35994 0.36027 0.36059 0.36202 Eigenvalues --- 0.36402 0.36471 0.36568 0.37008 0.38519 Eigenvalues --- 0.39049 0.40208 0.41250 0.42251 0.42914 Eigenvalues --- 0.43198 0.43896 0.46111 0.46242 0.46872 Eigenvalues --- 0.47198 0.47517 0.47602 0.47904 0.48315 Eigenvalues --- 0.48849 0.49358 0.50182 0.52580 0.52678 Eigenvalues --- 0.53499 0.54002 0.54530 0.55899 0.60145 Eigenvalues --- 0.63865 0.67303 1.28556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.75810164D-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= 2.18794155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 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-0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.044977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902623 8.103304 6.707141 2 9 0 -1.697556 11.031060 3.033306 3 9 0 2.321386 9.169079 -0.073988 4 8 0 1.177221 8.315219 4.492734 5 7 0 1.079574 11.286796 4.980646 6 7 0 2.365577 11.070345 5.324600 7 7 0 2.158121 13.025404 4.211695 8 7 0 -0.480595 7.326322 6.511783 9 7 0 3.577258 4.015122 12.028395 10 6 0 2.968200 12.140255 4.843212 11 6 0 0.976816 12.448666 4.315873 12 6 0 0.046913 10.313860 5.240959 13 6 0 0.063459 9.133614 4.239664 14 6 0 -1.258226 8.319401 4.395989 15 6 0 -1.262747 7.089748 3.487170 16 6 0 -1.428023 7.895497 5.824428 17 6 0 -2.170543 7.374884 8.072382 18 6 0 -0.877245 7.027820 7.795492 19 6 0 2.820837 4.525204 11.312921 20 6 0 0.069068 6.385243 8.712450 21 6 0 -0.209533 6.270321 10.078510 22 6 0 0.686242 5.659442 10.933963 23 6 0 1.889849 5.153183 10.432454 24 6 0 2.181536 5.265120 9.070321 25 6 0 1.275826 5.875742 8.223194 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221441 9.171288 1.995203 28 6 0 1.317946 9.627574 0.693818 29 6 0 0.424519 10.533176 0.153485 30 6 0 -0.603801 11.000351 0.960230 31 6 0 -0.697589 10.542466 2.259107 32 1 0 4.028964 12.289563 4.958854 33 1 0 0.036851 12.824712 3.947762 34 1 0 0.991240 7.853626 5.328410 35 1 0 -2.085159 8.975303 4.125424 36 1 0 -2.727355 7.232301 8.982131 37 1 0 -1.127877 6.671780 10.482422 38 1 0 0.464238 5.577290 11.987853 39 1 0 3.110948 4.872845 8.683910 40 1 0 1.495121 5.957165 7.169192 41 1 0 1.937588 8.464209 2.381896 42 1 0 0.535075 10.864562 -0.868058 43 1 0 -1.328208 11.713665 0.596306 44 1 0 -0.907554 10.831570 5.209648 45 1 0 0.199242 9.921160 6.243409 46 1 0 -0.412445 6.452170 3.721742 47 1 0 -2.178372 6.518441 3.627678 48 1 0 -1.197885 7.387577 2.442200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849846 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646895 4.215456 4.784678 0.000000 5 N 5.382686 3.401468 5.619266 3.012949 0.000000 6 N 6.202313 4.664828 5.723768 3.113665 1.348688 7 N 7.487687 4.498028 5.767580 4.819439 2.185705 8 N 2.551095 5.225503 7.390483 2.793354 4.523701 9 N 9.328335 12.568161 13.213938 9.002066 10.430074 10 C 7.364629 5.125949 5.781446 4.238082 2.077062 11 C 6.296855 3.287378 5.642202 4.142080 1.342544 12 C 3.966864 2.903667 5.893421 2.414954 1.442483 13 C 3.993448 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789324 2.437372 3.822640 15 C 3.752959 3.991115 5.463651 2.909705 5.033106 16 C 1.731130 4.206515 7.104322 2.955820 4.301271 17 C 1.711847 6.243687 9.474171 4.990555 5.951904 18 C 2.538372 6.275130 8.760419 4.097125 5.467301 19 C 8.171536 11.458362 12.307588 7.973746 9.425966 20 C 3.975418 7.547003 9.488107 4.770620 6.242813 21 C 4.688143 8.632134 10.857328 6.107829 7.267396 22 C 6.059574 9.846682 11.669029 6.984528 8.201451 23 C 6.748997 10.107735 11.256064 6.766578 8.246209 24 C 6.283994 9.205377 9.943784 5.591605 7.362089 25 C 4.971910 7.896407 8.987908 4.458374 6.311271 26 C 5.204199 2.363694 3.615463 2.349699 2.869740 27 C 6.352232 3.613441 2.343382 2.640544 3.661744 28 C 7.503110 4.066477 1.344111 4.021672 4.602905 29 C 7.741095 3.611711 2.347469 4.931022 4.929353 30 C 6.834066 2.344118 3.602760 4.781272 4.368014 31 C 5.531428 1.355745 4.055088 3.669419 3.334533 32 H 8.284212 6.171272 6.163015 4.913768 3.115271 33 H 6.208572 2.657364 5.895526 4.683264 2.125865 34 H 4.138286 4.753232 5.717133 0.972631 3.451870 35 H 2.844977 2.359893 6.090177 3.348694 4.011227 36 H 2.442323 7.132992 10.547710 6.047570 6.851535 37 H 4.410412 8.649693 11.382957 6.625008 7.512707 38 H 6.752957 10.705180 12.721555 8.011330 9.059694 39 H 7.106794 9.642336 9.786819 5.758055 7.679806 40 H 4.915238 7.283072 7.966352 3.581187 5.776450 41 H 6.501203 4.497481 2.583700 2.248554 3.931499 42 H 8.765042 4.498112 2.587686 5.970729 5.889151 43 H 7.270199 2.557604 4.499306 5.745326 5.020167 44 H 3.696785 2.323868 6.411454 3.345485 2.051427 45 H 3.625081 3.890306 6.706611 2.569115 2.057795 46 H 4.223723 4.805381 5.409528 2.567571 5.213883 47 H 3.538280 4.576919 6.401253 3.903427 5.931437 48 H 4.648454 3.724789 4.678699 3.272055 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850547 6.688256 0.000000 9 N 9.807405 12.012490 7.606788 0.000000 10 C 1.318938 1.355924 6.152420 10.863498 0.000000 11 C 2.201353 1.318697 5.760597 11.720493 2.082982 12 C 2.440382 3.587346 3.289170 9.909930 3.468117 13 C 3.198086 4.419776 2.953781 9.960425 4.223941 14 C 4.643486 5.818235 2.463229 10.008114 5.715034 15 C 5.690873 6.889070 3.133051 10.287444 6.726618 16 C 4.972011 6.463535 1.301552 8.865628 6.189308 17 C 6.463987 8.097569 2.300816 7.744370 7.716410 18 C 5.741359 7.617615 1.376351 6.843714 7.045594 19 C 8.882911 11.095945 6.465032 1.159422 9.993390 20 C 6.221066 8.289311 2.455747 5.377765 7.516391 21 C 7.229874 9.255077 3.729632 4.819519 8.483068 22 C 7.972639 10.080312 4.867820 3.501363 9.181803 23 C 7.831302 10.037015 5.070818 2.586418 9.012305 24 C 6.911218 9.155807 4.228665 3.501534 8.108931 25 C 6.047586 8.245497 2.849232 4.820586 7.316592 26 C 3.620666 4.165663 4.409836 11.310035 4.258095 27 C 4.000043 4.543613 5.167235 11.523926 4.469574 28 C 4.962183 4.962520 6.509933 12.848220 5.123903 29 C 5.549476 5.068101 7.178516 13.908209 5.571943 30 C 5.279188 4.722402 6.658334 13.739685 5.397789 31 C 4.365649 4.258246 5.336284 12.502781 4.761149 32 H 2.094546 2.144705 6.883421 10.892604 1.077444 33 H 3.224353 2.147027 6.088862 12.467557 3.140560 34 H 3.498013 5.418113 1.960796 8.143181 4.745416 35 H 5.063227 5.866531 3.314886 10.914362 6.005712 36 H 7.351603 8.954607 3.340567 7.705719 8.582424 37 H 7.625924 9.512536 4.075951 5.620157 8.859049 38 H 8.842380 10.900104 5.825733 3.483232 10.019392 39 H 7.088691 9.347342 4.861776 3.484065 8.221106 40 H 5.504981 7.690666 2.492034 5.631934 6.768363 41 H 3.954064 4.919481 4.919184 10.748853 4.542417 42 H 6.460813 5.753904 8.246987 14.916039 6.337673 43 H 6.034458 5.190972 7.413508 14.629554 6.056180 44 H 3.283841 3.899639 3.763590 10.633570 4.107116 45 H 2.618749 4.195402 2.695809 8.930753 3.814717 46 H 5.622641 7.074975 2.924571 9.531916 6.711242 47 H 6.651830 7.841353 3.442845 10.486464 7.718129 48 H 5.879564 6.795512 4.132767 11.228116 6.760849 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439418 1.547852 0.000000 14 C 4.696027 2.528879 1.560203 0.000000 15 C 5.866890 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892119 2.503783 1.499654 2.477765 17 C 7.054113 4.644529 4.772172 3.903883 4.682902 18 C 6.703049 4.263539 4.238302 3.656494 4.325977 19 C 10.730347 8.835831 8.880965 8.881364 9.192111 20 C 7.544468 5.242687 5.249704 4.912689 5.438162 21 C 8.531551 6.310140 6.508847 6.131030 6.725063 22 C 9.485626 7.381235 7.567784 7.321300 7.829371 23 C 9.564009 7.548551 7.584865 7.508277 7.869315 24 C 8.698245 6.686583 6.541157 6.558199 6.809106 25 C 7.652444 5.486423 5.286972 5.200037 5.508910 26 C 3.289881 2.527690 1.516852 2.516200 3.004240 27 C 4.023252 3.635920 2.525856 3.555029 3.567908 28 C 4.603718 4.771060 3.793516 4.696175 4.572019 29 C 4.615149 5.106180 4.334281 5.072600 5.081094 30 C 3.981998 4.383987 3.832053 4.406837 4.702388 31 C 3.266116 3.081880 2.546893 3.134103 3.707939 32 H 3.123194 4.454180 5.118836 6.635766 7.563474 33 H 1.077242 2.824330 3.702718 4.709136 5.898382 34 H 4.705299 2.636694 1.919509 2.479205 3.009009 35 H 4.634244 2.753522 2.157469 1.089601 2.153845 36 H 7.918669 5.584705 5.821909 4.936883 5.688584 37 H 8.707955 6.489824 6.815566 6.306846 7.009025 38 H 10.312023 8.254080 8.534782 8.253633 8.805204 39 H 9.001519 7.130699 6.869692 7.025290 7.144927 40 H 7.109828 4.979576 4.552100 4.566370 4.737707 41 H 4.532024 3.894881 2.722456 3.780314 3.654165 42 H 5.438535 6.153184 5.413634 6.115879 6.037334 43 H 4.437178 5.042145 4.676266 5.095442 5.453623 44 H 2.639069 1.086283 2.183297 2.663833 4.134528 45 H 3.272355 1.087347 2.157234 2.846543 4.213212 46 H 6.183931 4.175126 2.772160 2.157894 1.088367 47 H 6.752510 4.686126 3.498495 2.163429 1.088348 48 H 5.818471 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714141 3.014991 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938378 3.753457 2.446515 2.417699 25 C 4.140566 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191992 5.722685 10.257944 6.734672 27 C 4.828070 7.187818 6.530106 10.533946 7.362840 28 C 6.071540 8.466841 7.874729 11.876793 8.739043 29 C 6.522948 8.911682 8.507783 12.898491 9.517750 30 C 5.829227 8.135196 7.910536 12.682030 9.047038 31 C 4.500166 6.782134 6.560226 11.426212 7.714655 32 H 7.059444 8.501884 7.733262 10.105395 8.039357 33 H 5.474020 7.182319 7.017446 11.440191 8.010621 34 H 2.469944 4.213722 3.203074 7.088031 3.802404 35 H 2.117646 4.259943 4.326793 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825399 2.718419 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876080 4.619404 2.667717 3.397234 40 H 3.756367 4.032714 2.677065 4.580232 2.144417 41 H 4.847866 7.102465 6.268455 9.800975 6.920216 42 H 7.580137 9.971444 9.579788 13.920791 10.586199 43 H 6.474692 8.684830 8.601674 13.554866 9.808989 44 H 3.044564 4.662517 4.599567 9.535255 5.743974 45 H 2.631891 3.929955 3.455315 7.854238 4.314605 46 H 2.745155 4.782299 4.140393 8.473093 5.014330 47 H 2.699077 4.526472 4.395801 9.382326 5.560903 48 H 3.427887 5.713596 5.374939 10.150517 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015490 9.053776 8.999348 7.884735 6.674164 27 C 8.706500 9.618780 9.369052 8.138625 7.046379 28 C 10.083491 11.000259 10.732581 9.483807 8.412462 29 C 10.820354 11.833869 11.693960 10.504736 9.356100 30 C 10.279672 11.387048 11.407484 10.316227 9.085442 31 C 8.923703 10.050474 10.126342 9.084733 7.825792 32 H 8.966996 9.530699 9.244676 8.346254 7.705374 33 H 8.978129 10.028449 10.214557 9.380176 8.252427 34 H 5.148996 6.027411 5.843899 4.703091 3.517497 35 H 6.802509 8.064229 8.377823 7.511467 6.139643 36 H 2.909790 4.235112 5.267327 5.289119 4.294379 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286202 9.086828 8.704979 7.418134 6.423306 42 H 11.894908 12.899761 12.734082 11.525449 10.396533 43 H 10.990615 12.148201 12.253393 11.212091 9.951471 44 H 6.708058 7.877745 8.206536 7.445309 6.197486 45 H 5.310717 6.356155 6.568094 5.796519 4.630765 46 H 6.362605 7.338369 7.212599 6.061776 4.842066 47 H 6.749157 7.894662 8.044833 7.085335 5.784749 48 H 7.780638 8.868282 8.852727 7.736750 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138054 5.137028 5.711948 6.258474 6.254084 33 H 3.394580 4.308509 4.738254 4.449490 3.558662 34 H 3.181728 3.591587 4.973236 5.854998 5.614894 35 H 2.709740 3.938255 4.876731 4.949924 4.039022 36 H 7.234978 8.256501 9.528795 9.938564 9.113648 37 H 8.326330 9.154219 10.513589 11.135854 10.472981 38 H 10.034445 10.646278 12.028668 12.830224 12.335265 39 H 8.100625 8.172249 9.469102 10.584158 10.535698 40 H 5.845256 6.097183 7.445385 8.444299 8.269849 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899030 4.197834 5.176406 5.237197 4.263603 45 H 3.443741 4.433334 5.668832 6.124743 5.451744 46 H 3.360041 3.611664 4.716542 5.485214 5.324332 47 H 3.995924 4.610997 5.522543 5.912964 5.448125 48 H 2.664141 3.038843 3.795238 4.214879 3.949849 31 32 33 34 35 31 C 0.000000 32 H 5.716755 0.000000 33 H 2.932508 4.152789 0.000000 34 H 4.416178 5.389052 5.246784 0.000000 35 H 2.804370 7.004386 4.399141 3.488491 0.000000 36 H 7.763774 9.349359 8.016281 5.250111 5.199815 37 H 9.098916 9.416066 9.050798 5.696601 6.828911 38 H 10.984139 10.352232 10.832859 7.057451 8.936650 39 H 9.376975 8.350240 9.752608 4.963627 8.038003 40 H 7.066958 7.169743 7.724465 2.690527 5.584987 41 H 3.358331 5.064376 5.007866 3.154415 4.414023 42 H 3.376739 6.941959 5.223269 6.904350 5.947251 43 H 2.129389 6.932733 3.785509 6.532424 4.530594 44 H 2.972096 5.153431 2.541037 3.533790 2.451126 45 H 4.130979 4.682541 3.704993 2.395659 3.255609 46 H 4.353290 7.438530 6.392358 2.552605 3.054035 47 H 4.500942 8.579563 6.691690 3.836880 2.508507 48 H 3.199554 7.594931 5.775269 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263490 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768860 4.285824 4.942320 2.465972 0.000000 41 H 8.175720 8.844682 10.138022 7.347793 5.422107 42 H 10.993771 12.213854 13.900889 11.566153 9.465813 43 H 9.610531 11.099371 13.062746 11.485307 9.182119 44 H 5.522503 6.719713 8.685236 7.982810 5.776892 45 H 4.826544 5.503540 7.206807 6.318193 4.271959 46 H 5.799922 6.801975 8.358384 6.287423 3.970989 47 H 5.429654 6.936467 8.818259 7.500026 5.133411 48 H 6.718190 8.072326 9.856941 7.990549 5.625194 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478374 7.181626 6.118493 1.767061 0.000000 46 H 3.371372 6.436867 6.187916 4.651681 4.332073 47 H 4.720076 6.816393 6.074730 4.766622 4.906485 48 H 3.315715 5.103958 4.705248 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629682757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231157990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1098 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3555 3307. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000112 0.000005761 0.000002251 2 9 0.000002933 0.000004339 0.000002035 3 9 -0.000002819 -0.000002490 -0.000001291 4 8 -0.000001041 -0.000001365 -0.000000680 5 7 0.000004897 -0.000001180 0.000000070 6 7 0.000004742 -0.000003811 -0.000000900 7 7 0.000007438 -0.000003093 -0.000000280 8 7 -0.000001452 0.000001310 0.000000339 9 7 -0.000003618 -0.000007554 -0.000003304 10 6 0.000006293 -0.000004875 -0.000001123 11 6 0.000006445 -0.000000961 0.000000351 12 6 0.000003178 0.000000582 0.000000611 13 6 0.000000199 0.000000728 0.000000358 14 6 -0.000001120 0.000003237 0.000001102 15 6 -0.000004120 0.000003414 0.000000831 16 6 -0.000000935 0.000003245 0.000001154 17 6 -0.000000250 0.000004104 0.000001547 18 6 -0.000001107 0.000001734 0.000000569 19 6 -0.000003413 -0.000005825 -0.000002882 20 6 -0.000001650 -0.000000232 -0.000000304 21 6 -0.000000865 -0.000000019 -0.000000069 22 6 -0.000001298 -0.000001940 -0.000000922 23 6 -0.000002619 -0.000004063 -0.000001825 24 6 -0.000003471 -0.000004251 -0.000001942 25 6 -0.000002909 -0.000002388 -0.000001265 26 6 0.000000190 0.000000828 0.000000355 27 6 -0.000001277 -0.000000908 -0.000000520 28 6 -0.000001402 -0.000000769 -0.000000472 29 6 -0.000000072 0.000000990 0.000000384 30 6 0.000001365 0.000002773 0.000001219 31 6 0.000001392 0.000002708 0.000001187 32 1 0.000006693 -0.000006806 -0.000001848 33 1 0.000006970 0.000000915 0.000001197 34 1 -0.000001376 -0.000001200 -0.000000613 35 1 -0.000000129 0.000004823 0.000001851 36 1 0.000000132 0.000004944 0.000001941 37 1 0.000000162 0.000001593 0.000000642 38 1 -0.000000796 -0.000001703 -0.000000769 39 1 -0.000004502 -0.000005876 -0.000002831 40 1 -0.000003551 -0.000002530 -0.000001421 41 1 -0.000002361 -0.000002314 -0.000001180 42 1 -0.000000218 0.000001035 0.000000375 43 1 0.000002443 0.000004192 0.000001920 44 1 0.000004129 0.000002382 0.000001411 45 1 0.000003180 0.000000074 0.000000422 46 1 -0.000005131 0.000001786 0.000000084 47 1 -0.000005079 0.000005114 0.000001381 48 1 -0.000004316 0.000003540 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007554 RMS 0.000002832 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 0.000000041 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= 6.50D-11 DEPred=-2.04D-12 R=-3.18D+01 Trust test=-3.18D+01 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00240 0.00324 0.00367 0.00692 Eigenvalues --- 0.00849 0.01121 0.01328 0.01681 0.01766 Eigenvalues --- 0.01831 0.01885 0.01937 0.02115 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02243 Eigenvalues --- 0.02247 0.02256 0.02262 0.02275 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02322 0.02565 Eigenvalues --- 0.02622 0.02652 0.03828 0.04675 0.04809 Eigenvalues --- 0.04960 0.05117 0.05396 0.05463 0.05607 Eigenvalues --- 0.05697 0.05964 0.05993 0.06591 0.06917 Eigenvalues --- 0.07539 0.08350 0.08571 0.09606 0.12735 Eigenvalues --- 0.15477 0.15627 0.15687 0.15894 0.15979 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16027 0.16063 0.16138 0.16361 0.16971 Eigenvalues --- 0.19088 0.19389 0.20502 0.22042 0.22250 Eigenvalues --- 0.22771 0.22947 0.23056 0.23594 0.23992 Eigenvalues --- 0.24140 0.24592 0.24947 0.24995 0.25093 Eigenvalues --- 0.25204 0.25531 0.25830 0.26155 0.26290 Eigenvalues --- 0.29428 0.30075 0.30419 0.31197 0.32621 Eigenvalues --- 0.33612 0.34236 0.34709 0.34952 0.35016 Eigenvalues --- 0.35080 0.35149 0.35347 0.35839 0.35949 Eigenvalues --- 0.35968 0.35994 0.36028 0.36062 0.36203 Eigenvalues --- 0.36405 0.36474 0.36575 0.36998 0.38539 Eigenvalues --- 0.39031 0.40179 0.41253 0.42244 0.42913 Eigenvalues --- 0.43191 0.43892 0.46113 0.46249 0.46879 Eigenvalues --- 0.47211 0.47538 0.47594 0.47905 0.48322 Eigenvalues --- 0.48847 0.49357 0.50182 0.52545 0.52667 Eigenvalues --- 0.53512 0.54020 0.54531 0.55898 0.60177 Eigenvalues --- 0.63856 0.67251 1.28586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.29310323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66224694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14625 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 0.00000 0.00000 -0.00000 -0.00000 -3.12105 D5 1.24439 0.00000 0.00000 -0.00002 -0.00002 1.24437 D6 -0.85038 -0.00000 0.00000 -0.00002 -0.00002 -0.85039 D7 -2.93369 0.00000 0.00000 -0.00002 -0.00002 -2.93371 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 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3.13682 D85 0.00444 0.00000 0.00000 0.00000 0.00000 0.00444 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12365 0.00000 0.00000 -0.00000 -0.00000 -3.12366 D88 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D89 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D90 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D91 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D92 -3.13566 -0.00000 0.00000 -0.00000 -0.00000 -3.13567 D93 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D94 0.00361 -0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D96 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000056 0.000004 NO Predicted change in Energy=-3.034417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902644 8.103256 6.707124 2 9 0 -1.697532 11.031085 3.033337 3 9 0 2.321353 9.169067 -0.074010 4 8 0 1.177215 8.315186 4.492716 5 7 0 1.079606 11.286775 4.980635 6 7 0 2.365622 11.070299 5.324526 7 7 0 2.158138 13.025393 4.211687 8 7 0 -0.480596 7.326332 6.511789 9 7 0 3.577267 4.015190 12.028433 10 6 0 2.968235 12.140216 4.843142 11 6 0 0.976831 12.448665 4.315900 12 6 0 0.046946 10.313842 5.240965 13 6 0 0.063464 9.133602 4.239662 14 6 0 -1.258231 8.319407 4.395992 15 6 0 -1.262777 7.089761 3.487163 16 6 0 -1.428027 7.895493 5.824428 17 6 0 -2.170566 7.374835 8.072366 18 6 0 -0.877255 7.027804 7.795489 19 6 0 2.820842 4.525256 11.312950 20 6 0 0.069061 6.385241 8.712454 21 6 0 -0.209580 6.270254 10.078500 22 6 0 0.686199 5.659392 10.933961 23 6 0 1.889850 5.153216 10.432475 24 6 0 2.181576 5.265217 9.070356 25 6 0 1.275862 5.875822 8.223221 26 6 0 0.192923 9.629564 2.812042 27 6 0 1.221426 9.171276 1.995191 28 6 0 1.317927 9.627572 0.693809 29 6 0 0.424510 10.533193 0.153493 30 6 0 -0.603794 11.000378 0.960250 31 6 0 -0.697578 10.542483 2.259124 32 1 0 4.029006 12.289510 4.958741 33 1 0 0.036854 12.824733 3.947842 34 1 0 0.991239 7.853602 5.328397 35 1 0 -2.085156 8.975323 4.125437 36 1 0 -2.727386 7.232231 8.982105 37 1 0 -1.127960 6.671646 10.482397 38 1 0 0.464163 5.577189 11.987841 39 1 0 3.111023 4.873007 8.683962 40 1 0 1.495190 5.957294 7.169229 41 1 0 1.937565 8.464182 2.381870 42 1 0 0.535063 10.864587 -0.868049 43 1 0 -1.328194 11.713708 0.596339 44 1 0 -0.907518 10.831558 5.209675 45 1 0 0.199290 9.921136 6.243410 46 1 0 -0.412482 6.452170 3.721722 47 1 0 -2.178409 6.518466 3.627674 48 1 0 -1.197920 7.387597 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849865 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646910 4.215455 4.784679 0.000000 5 N 5.382738 3.401447 5.619258 3.012961 0.000000 6 N 6.202382 4.664794 5.723709 3.113658 1.348688 7 N 7.487733 4.497995 5.767590 4.819464 2.185704 8 N 2.551095 5.225491 7.390490 2.793354 4.523690 9 N 9.328336 12.568135 13.213966 9.002069 10.430039 10 C 7.364693 5.125909 5.781399 4.238090 2.077062 11 C 6.296893 3.287358 5.642235 4.142109 1.342544 12 C 3.966912 2.903663 5.893420 2.414955 1.442483 13 C 3.993467 2.856006 4.868993 1.405091 2.493540 14 C 2.844670 3.066433 5.789323 2.437370 3.822639 15 C 3.752930 3.991116 5.463649 2.909702 5.033105 16 C 1.731130 4.206513 7.104324 2.955823 4.301279 17 C 1.711847 6.243695 9.474178 4.990570 5.951948 18 C 2.538372 6.275125 8.760429 4.097135 5.467316 19 C 8.171537 11.458338 12.307614 7.973750 9.425936 20 C 3.975418 7.546992 9.488122 4.770628 6.242813 21 C 4.688141 8.632140 10.857357 6.107859 7.267442 22 C 6.059572 9.846681 11.669061 6.984553 8.201482 23 C 6.748998 10.107715 11.256087 6.766583 8.246187 24 C 6.283997 9.205341 9.943793 5.591587 7.362018 25 C 4.971914 7.896373 8.987912 4.458352 6.311204 26 C 5.204211 2.363694 3.615463 2.349699 2.869730 27 C 6.352238 3.613440 2.343382 2.640544 3.661738 28 C 7.503114 4.066477 1.344111 4.021672 4.602894 29 C 7.741100 3.611712 2.347469 4.931022 4.929335 30 C 6.834075 2.344119 3.602761 4.781272 4.367992 31 C 5.531441 1.355745 4.055088 3.669419 3.334513 32 H 8.284282 6.171227 6.162940 4.913770 3.115271 33 H 6.208593 2.657365 5.895602 4.683302 2.125866 34 H 4.138302 4.753229 5.717137 0.972631 3.451873 35 H 2.844977 2.359892 6.090174 3.348693 4.011221 36 H 2.442322 7.133003 10.547717 6.047588 6.851589 37 H 4.410408 8.649718 11.382997 6.625054 7.512799 38 H 6.752953 10.705188 12.721596 8.011366 9.059750 39 H 7.106798 9.642286 9.786817 5.758017 7.679694 40 H 4.915245 7.283023 7.966338 3.581129 5.776333 41 H 6.501209 4.497481 2.583700 2.248555 3.931502 42 H 8.765045 4.498112 2.587686 5.970729 5.889132 43 H 7.270210 2.557605 4.499306 5.745326 5.020142 44 H 3.696824 2.323871 6.411460 3.345485 2.051426 45 H 3.625150 3.890307 6.706606 2.569113 2.057797 46 H 4.223697 4.805381 5.409526 2.567567 5.213885 47 H 3.538232 4.576921 6.401251 3.903423 5.931436 48 H 4.648427 3.724790 4.678697 3.272052 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688250 0.000000 9 N 9.807396 12.012460 7.606791 0.000000 10 C 1.318938 1.355924 6.152422 10.863488 0.000000 11 C 2.201354 1.318697 5.760583 11.720449 2.082982 12 C 2.440383 3.587347 3.289150 9.909889 3.468117 13 C 3.198070 4.419783 2.953775 9.960416 4.223933 14 C 4.643479 5.818234 2.463232 10.008121 5.715028 15 C 5.690858 6.889073 3.133071 10.287483 6.726607 16 C 4.972028 6.463543 1.301551 8.865630 6.189323 17 C 6.464060 8.097612 2.300816 7.744370 7.716477 18 C 5.741400 7.617632 1.376352 6.843715 7.045630 19 C 8.882908 11.095921 6.465035 1.159422 9.993387 20 C 6.221094 8.289316 2.455749 5.377766 7.516417 21 C 7.229963 9.255133 3.729636 4.819518 8.483156 22 C 7.972712 10.080354 4.867824 3.501363 9.181876 23 C 7.831308 10.036999 5.070821 2.586418 9.012310 24 C 6.911157 9.155738 4.228666 3.501534 8.108870 25 C 6.047529 8.245434 2.849232 4.820586 7.316536 26 C 3.620624 4.165661 4.409834 11.310033 4.258063 27 C 3.999993 4.543623 5.167238 11.523938 4.469539 28 C 4.962124 4.962521 6.509937 12.848235 5.123853 29 C 5.549413 5.068083 7.178517 13.908215 5.571882 30 C 5.279131 4.722372 6.658331 13.739679 5.397729 31 C 4.365601 4.258223 5.336278 12.502770 4.761102 32 H 2.094545 2.144705 6.883429 10.892611 1.077444 33 H 3.224353 2.147027 6.088841 12.467498 3.140560 34 H 3.498011 5.418129 1.960798 8.143183 4.745424 35 H 5.063217 5.866520 3.314885 10.914362 6.005699 36 H 7.351692 8.954661 3.340567 7.705720 8.582507 37 H 7.626067 9.512641 4.075957 5.620155 8.859191 38 H 8.842487 10.900177 5.825738 3.483231 10.019502 39 H 7.088573 9.347226 4.861775 3.484066 8.220987 40 H 5.504853 7.690551 2.492031 5.631934 6.768240 41 H 3.954024 4.919505 4.919190 10.748875 4.542397 42 H 6.460747 5.753884 8.246988 14.916048 6.337607 43 H 6.034402 5.190932 7.413504 14.629542 6.056117 44 H 3.283845 3.899633 3.763559 10.633514 4.107116 45 H 2.618763 4.195402 2.695789 8.930700 3.814725 46 H 5.622629 7.074985 2.924597 9.531968 6.711237 47 H 6.651820 7.841352 3.442867 10.486513 7.718120 48 H 5.879537 6.795511 4.132784 11.228157 6.760827 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439433 1.547852 0.000000 14 C 4.696029 2.528881 1.560202 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892124 2.503785 1.499654 2.477765 17 C 7.054140 4.644561 4.772187 3.903882 4.682887 18 C 6.703052 4.263541 4.238306 3.656496 4.325984 19 C 10.730308 8.835793 8.880957 8.881371 9.192148 20 C 7.544458 5.242674 5.249703 4.912693 5.438180 21 C 8.531582 6.310163 6.508867 6.131036 6.725068 22 C 9.485643 7.381243 7.567798 7.321307 7.829385 23 C 9.563978 7.548519 7.584859 7.508283 7.869347 24 C 8.698171 6.686515 6.541131 6.558203 6.809153 25 C 7.652375 5.486356 5.286944 5.200040 5.508954 26 C 3.289899 2.527689 1.516852 2.516199 3.004239 27 C 4.023282 3.635920 2.525856 3.555028 3.567906 28 C 4.603745 4.771058 3.793516 4.696174 4.572018 29 C 4.615163 5.106177 4.334281 5.072600 5.081095 30 C 3.981997 4.383984 3.832053 4.406837 4.702390 31 C 3.266115 3.081877 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118823 6.635758 7.563458 33 H 1.077242 2.824330 3.702744 4.709145 5.898404 34 H 4.705312 2.636686 1.919508 2.479208 3.009017 35 H 4.634237 2.753524 2.157469 1.089601 2.153844 36 H 7.918704 5.584744 5.821926 4.936882 5.688564 37 H 8.708029 6.489885 6.815604 6.306855 7.009015 38 H 10.312065 8.254107 8.534806 8.253640 8.805210 39 H 9.001407 7.130601 6.869649 7.025293 7.144987 40 H 7.109717 4.979470 4.552047 4.566372 4.737771 41 H 4.532063 3.894882 2.722456 3.780312 3.654162 42 H 5.438547 6.153181 5.413634 6.115878 6.037335 43 H 4.437166 5.042141 4.676266 5.095442 5.453625 44 H 2.639061 1.086283 2.183297 2.663828 4.134525 45 H 3.272349 1.087347 2.157235 2.846552 4.213220 46 H 6.183947 4.175127 2.772159 2.157894 1.088367 47 H 6.752515 4.686127 3.498494 2.163429 1.088349 48 H 5.818481 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586479 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014986 2.496360 3.708415 1.398908 22 C 5.964682 4.392332 3.763901 2.446753 2.417191 23 C 6.305751 5.195449 4.257306 1.426996 2.791350 24 C 5.521199 4.938382 3.753458 2.446515 2.417699 25 C 4.140567 3.761338 2.479100 3.709100 1.398295 26 C 3.835225 6.192002 5.722690 10.257942 6.734674 27 C 4.828072 7.187827 6.530114 10.533958 7.362850 28 C 6.071541 8.466848 7.874737 11.876807 8.739053 29 C 6.522949 8.911689 8.507787 12.898497 9.517756 30 C 5.829227 8.135202 7.910538 12.682024 9.047037 31 C 4.500167 6.782143 6.560227 11.426202 7.714652 32 H 7.059462 8.501963 7.733310 10.105409 8.039398 33 H 5.474016 7.182324 7.017432 11.440137 8.010594 34 H 2.469950 4.213738 3.203085 7.088033 3.802412 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825404 2.718410 2.721981 4.570541 2.155826 38 H 6.851466 5.050176 4.634599 2.667579 3.396648 39 H 6.157543 5.876085 4.619405 2.667717 3.397234 40 H 3.756368 4.032721 2.677067 4.580231 2.144418 41 H 4.847868 7.102475 6.268465 9.800995 6.920231 42 H 7.580138 9.971450 9.579793 13.920800 10.586205 43 H 6.474692 8.684836 8.601674 13.554855 9.808986 44 H 3.044557 4.662534 4.599553 9.535203 5.743945 45 H 2.631907 3.930005 3.455324 7.854190 4.314590 46 H 2.745157 4.782287 4.140404 8.473142 5.014356 47 H 2.699075 4.526446 4.395805 9.382370 5.560922 48 H 3.427887 5.713583 5.374945 10.150555 6.475038 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782563 2.404152 1.382315 0.000000 26 C 8.015510 9.053793 8.999348 7.884717 6.674144 27 C 8.706526 9.618805 9.369064 8.138620 7.046370 28 C 10.083516 11.000284 10.732594 9.483805 8.412458 29 C 10.820374 11.833889 11.693967 10.504727 9.356090 30 C 10.279687 11.387059 11.407480 10.316209 9.085424 31 C 8.923717 10.050483 10.126335 9.084709 7.825768 32 H 8.967106 9.530796 9.244699 8.346200 7.705325 33 H 8.978134 10.028440 10.214511 9.380099 8.252355 34 H 5.149023 6.027434 5.843903 4.703073 3.517475 35 H 6.802510 8.064230 8.377822 7.511465 6.139640 36 H 2.909782 4.235107 5.267329 5.289125 4.294386 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399787 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286233 9.086860 8.704999 7.418137 6.423304 42 H 11.894929 12.899781 12.734090 11.525443 10.396526 43 H 10.990627 12.148208 12.253385 11.212068 9.951449 44 H 6.708060 7.877734 8.206490 7.445234 6.197413 45 H 5.310747 6.356163 6.568053 5.796435 4.630683 46 H 6.362617 7.338391 7.212643 6.061838 4.842125 47 H 6.749152 7.894670 8.044872 7.085400 5.784810 48 H 7.780645 8.868298 8.852761 7.736796 6.467250 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138011 5.136975 5.711874 6.258390 6.254009 33 H 3.394628 4.308573 4.738325 4.449552 3.558708 34 H 3.181728 3.591589 4.973239 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234991 8.256511 9.528802 9.938571 9.113656 37 H 8.326366 9.154258 10.513626 11.135887 10.473010 38 H 10.034471 10.646312 12.028702 12.830252 12.335286 39 H 8.100592 8.172230 9.469088 10.584137 10.535666 40 H 5.845216 6.097155 7.445363 8.444274 8.269815 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899035 4.197839 5.176412 5.237203 4.263608 45 H 3.443740 4.433330 5.668827 6.124739 5.451741 46 H 3.360040 3.611662 4.716540 5.485214 5.324333 47 H 3.995923 4.610995 5.522542 5.912965 5.448128 48 H 2.664141 3.038841 3.795237 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716697 0.000000 33 H 2.932545 4.152789 0.000000 34 H 4.416177 5.389059 5.246801 0.000000 35 H 2.804369 7.004371 4.399139 3.488492 0.000000 36 H 7.763785 9.349458 8.016289 5.250129 5.199812 37 H 9.098946 9.416234 9.050838 5.696643 6.828916 38 H 10.984158 10.352372 10.832870 7.057483 8.936652 39 H 9.376937 8.350119 9.752501 4.963592 8.037999 40 H 7.066917 7.169619 7.724363 2.690467 5.584984 41 H 3.358331 5.064338 5.007931 3.154419 4.414021 42 H 3.376739 6.941868 5.223331 6.904352 5.947249 43 H 2.129389 6.932654 3.785539 6.532424 4.530594 44 H 2.972101 5.153432 2.541025 3.533780 2.451124 45 H 4.130978 4.682552 3.704982 2.395648 3.255621 46 H 4.353290 7.438519 6.392385 2.552616 3.054035 47 H 4.500944 8.579550 6.691703 3.836889 2.508507 48 H 3.199556 7.594900 5.775299 3.652361 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263470 0.000000 38 H 4.686108 2.449297 0.000000 39 H 6.304113 4.943525 4.291544 0.000000 40 H 4.768871 4.285825 4.942319 2.465971 0.000000 41 H 8.175731 8.844725 10.138063 7.347782 5.422083 42 H 10.993776 12.213887 13.900918 11.566137 9.465791 43 H 9.610538 11.099398 13.062761 11.485272 9.182084 44 H 5.522527 6.719752 8.685243 7.982711 5.776790 45 H 4.826602 5.503616 7.206838 6.318076 4.271831 46 H 5.799906 6.801971 8.358398 6.287501 3.971072 47 H 5.429619 6.936436 8.818253 7.500112 5.133503 48 H 6.718172 8.072319 9.856950 7.990608 5.625252 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657838 6.246668 4.715721 0.000000 45 H 4.478371 7.181622 6.118491 1.767060 0.000000 46 H 3.371367 6.436868 6.187918 4.651678 4.332078 47 H 4.720072 6.816393 6.074734 4.766618 4.906494 48 H 3.315712 5.103959 4.705251 4.427657 4.777055 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630065195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231540384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000004 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 5 cycles NFock= 5 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 0.000000115 0.000005795 0.000002294 2 9 0.000002889 0.000004393 0.000002070 3 9 -0.000002891 -0.000002443 -0.000001252 4 8 -0.000001038 -0.000001381 -0.000000545 5 7 0.000004645 -0.000001320 0.000000215 6 7 0.000004744 -0.000003776 -0.000000932 7 7 0.000007413 -0.000003200 -0.000000333 8 7 -0.000001443 0.000001287 0.000000316 9 7 -0.000003721 -0.000007498 -0.000003437 10 6 0.000006305 -0.000004758 -0.000001057 11 6 0.000006678 -0.000000896 0.000000200 12 6 0.000003214 0.000000596 0.000000604 13 6 0.000000192 0.000000822 0.000000357 14 6 -0.000001062 0.000003292 0.000001132 15 6 -0.000004165 0.000003406 0.000000864 16 6 -0.000000996 0.000003101 0.000001162 17 6 -0.000000274 0.000004170 0.000001606 18 6 -0.000001119 0.000001701 0.000000449 19 6 -0.000003093 -0.000006049 -0.000002505 20 6 -0.000001645 -0.000000190 -0.000000244 21 6 -0.000000891 -0.000000030 -0.000000108 22 6 -0.000001498 -0.000001773 -0.000000900 23 6 -0.000002673 -0.000004021 -0.000001904 24 6 -0.000003557 -0.000004235 -0.000002216 25 6 -0.000002874 -0.000002388 -0.000001290 26 6 0.000000227 0.000000786 0.000000307 27 6 -0.000001275 -0.000000925 -0.000000490 28 6 -0.000001339 -0.000000808 -0.000000582 29 6 -0.000000083 0.000001016 0.000000415 30 6 0.000001347 0.000002757 0.000001243 31 6 0.000001413 0.000002656 0.000001071 32 1 0.000006684 -0.000006789 -0.000001827 33 1 0.000006966 0.000000902 0.000001201 34 1 -0.000001362 -0.000001147 -0.000000720 35 1 -0.000000115 0.000004830 0.000001866 36 1 0.000000161 0.000004934 0.000001949 37 1 0.000000205 0.000001646 0.000000660 38 1 -0.000000768 -0.000001688 -0.000000708 39 1 -0.000004461 -0.000005941 -0.000002836 40 1 -0.000003572 -0.000002580 -0.000001393 41 1 -0.000002354 -0.000002285 -0.000001142 42 1 -0.000000198 0.000001029 0.000000376 43 1 0.000002433 0.000004193 0.000001926 44 1 0.000004117 0.000002392 0.000001448 45 1 0.000003214 -0.000000001 0.000000392 46 1 -0.000005129 0.000001784 0.000000081 47 1 -0.000005071 0.000005120 0.000001383 48 1 -0.000004295 0.000003517 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007498 RMS 0.000002834 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 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= -5.50D-11 DEPred=-3.03D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00200 0.00236 0.00298 0.00353 0.00691 Eigenvalues --- 0.00845 0.01118 0.01318 0.01681 0.01763 Eigenvalues --- 0.01829 0.01882 0.01937 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02262 0.02274 0.02282 Eigenvalues --- 0.02297 0.02309 0.02315 0.02323 0.02562 Eigenvalues --- 0.02615 0.02658 0.03818 0.04680 0.04813 Eigenvalues --- 0.04958 0.05116 0.05394 0.05460 0.05608 Eigenvalues --- 0.05696 0.05964 0.05981 0.06587 0.06901 Eigenvalues --- 0.07530 0.08296 0.08553 0.09613 0.12729 Eigenvalues --- 0.15385 0.15610 0.15701 0.15895 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16022 0.16064 0.16139 0.16361 0.16983 Eigenvalues --- 0.19091 0.19391 0.20525 0.22044 0.22254 Eigenvalues --- 0.22740 0.22939 0.23059 0.23592 0.24000 Eigenvalues --- 0.24166 0.24593 0.24949 0.24992 0.25097 Eigenvalues --- 0.25202 0.25549 0.25811 0.26141 0.26271 Eigenvalues --- 0.29396 0.30069 0.30407 0.31197 0.32623 Eigenvalues --- 0.33614 0.34265 0.34712 0.34950 0.35016 Eigenvalues --- 0.35075 0.35142 0.35347 0.35838 0.35949 Eigenvalues --- 0.35970 0.35994 0.36028 0.36063 0.36197 Eigenvalues --- 0.36405 0.36476 0.36575 0.37019 0.38534 Eigenvalues --- 0.39057 0.40156 0.41269 0.42250 0.42909 Eigenvalues --- 0.43177 0.43872 0.46104 0.46238 0.46865 Eigenvalues --- 0.47193 0.47528 0.47593 0.47912 0.48304 Eigenvalues --- 0.48846 0.49359 0.50186 0.52497 0.52709 Eigenvalues --- 0.53481 0.53973 0.54513 0.55907 0.60170 Eigenvalues --- 0.63831 0.67313 1.28587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.94590286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00114176D-03 Quartic linear search produced a step of -0.14713. Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 -0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 -0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 0.00000 2.45958 R14 2.60093 -0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 -0.00000 0.00000 -0.00000 2.92502 R19 2.05278 0.00000 -0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83394 0.00000 -0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 -0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 -0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 -0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 -0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 0.00000 1.85417 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 -0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 0.00000 1.78482 A7 1.78533 0.00000 -0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 -0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 -0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 -0.00000 0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 0.00000 1.87797 A17 1.88565 0.00000 -0.00000 0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 -0.00000 0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 -0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 -0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 -0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 -0.00000 0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 -0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.952630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902641 8.103263 6.707126 2 9 0 -1.697533 11.031080 3.033334 3 9 0 2.321363 9.169072 -0.074005 4 8 0 1.177216 8.315186 4.492718 5 7 0 1.079600 11.286777 4.980636 6 7 0 2.365616 11.070305 5.324526 7 7 0 2.158126 13.025399 4.211688 8 7 0 -0.480596 7.326328 6.511787 9 7 0 3.577265 4.015180 12.028428 10 6 0 2.968226 12.140225 4.843143 11 6 0 0.976821 12.448667 4.315901 12 6 0 0.046943 10.313840 5.240965 13 6 0 0.063465 9.133601 4.239663 14 6 0 -1.258230 8.319405 4.395991 15 6 0 -1.262776 7.089758 3.487163 16 6 0 -1.428027 7.895492 5.824427 17 6 0 -2.170562 7.374844 8.072368 18 6 0 -0.877254 7.027806 7.795489 19 6 0 2.820840 4.525248 11.312947 20 6 0 0.069062 6.385242 8.712454 21 6 0 -0.209571 6.270268 10.078502 22 6 0 0.686207 5.659404 10.933962 23 6 0 1.889849 5.153211 10.432473 24 6 0 2.181568 5.265199 9.070350 25 6 0 1.275855 5.875807 8.223216 26 6 0 0.192925 9.629563 2.812042 27 6 0 1.221431 9.171277 1.995193 28 6 0 1.317934 9.627574 0.693812 29 6 0 0.424516 10.533194 0.153494 30 6 0 -0.603791 11.000376 0.960250 31 6 0 -0.697577 10.542480 2.259123 32 1 0 4.028996 12.289522 4.958742 33 1 0 0.036843 12.824731 3.947843 34 1 0 0.991240 7.853602 5.328399 35 1 0 -2.085155 8.975321 4.125436 36 1 0 -2.727380 7.232245 8.982110 37 1 0 -1.127945 6.671673 10.482402 38 1 0 0.464177 5.577212 11.987845 39 1 0 3.111008 4.872976 8.683954 40 1 0 1.495176 5.957268 7.169223 41 1 0 1.937572 8.464185 2.381875 42 1 0 0.535070 10.864588 -0.868047 43 1 0 -1.328191 11.713704 0.596337 44 1 0 -0.907523 10.831553 5.209676 45 1 0 0.199289 9.921134 6.243410 46 1 0 -0.412481 6.452167 3.721723 47 1 0 -2.178408 6.518464 3.627673 48 1 0 -1.197918 7.387594 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849861 0.000000 3 F 8.626118 5.410559 0.000000 4 O 4.646908 4.215455 4.784679 0.000000 5 N 5.382730 3.401445 5.619256 3.012963 0.000000 6 N 6.202376 4.664792 5.723704 3.113660 1.348688 7 N 7.487723 4.497992 5.767588 4.819467 2.185705 8 N 2.551095 5.225491 7.390490 2.793353 4.523692 9 N 9.328336 12.568137 13.213962 9.002067 10.430045 10 C 7.364685 5.125906 5.781395 4.238093 2.077062 11 C 6.296882 3.287354 5.642234 4.142111 1.342544 12 C 3.966904 2.903664 5.893419 2.414955 1.442483 13 C 3.993464 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066432 5.789325 2.437371 3.822638 15 C 3.752934 3.991114 5.463654 2.909704 5.033106 16 C 1.731130 4.206513 7.104325 2.955823 4.301278 17 C 1.711847 6.243692 9.474178 4.990567 5.951940 18 C 2.538372 6.275124 8.760429 4.097132 5.467313 19 C 8.171537 11.458339 12.307610 7.973748 9.425941 20 C 3.975418 7.546991 9.488121 4.770625 6.242812 21 C 4.688141 8.632135 10.857353 6.107852 7.267433 22 C 6.059572 9.846677 11.669056 6.984547 8.201475 23 C 6.748998 10.107715 11.256084 6.766581 8.246191 24 C 6.283997 9.205345 9.943792 5.591589 7.362031 25 C 4.971913 7.896376 8.987913 4.458354 6.311216 26 C 5.204210 2.363694 3.615463 2.349699 2.869730 27 C 6.352239 3.613441 2.343382 2.640544 3.661737 28 C 7.503115 4.066477 1.344111 4.021673 4.602892 29 C 7.741100 3.611712 2.347469 4.931022 4.929332 30 C 6.834074 2.344119 3.602760 4.781272 4.367990 31 C 5.531439 1.355745 4.055088 3.669419 3.334512 32 H 8.284275 6.171224 6.162935 4.913774 3.115271 33 H 6.208581 2.657361 5.895603 4.683304 2.125866 34 H 4.138300 4.753229 5.717137 0.972631 3.451875 35 H 2.844977 2.359891 6.090176 3.348693 4.011219 36 H 2.442322 7.132999 10.547717 6.047585 6.851579 37 H 4.410408 8.649709 11.382990 6.625045 7.512781 38 H 6.752954 10.705182 12.721589 8.011358 9.059739 39 H 7.106798 9.642293 9.786819 5.758022 7.679716 40 H 4.915244 7.283030 7.966343 3.581139 5.776355 41 H 6.501209 4.497481 2.583701 2.248555 3.931501 42 H 8.765046 4.498112 2.587686 5.970729 5.889130 43 H 7.270208 2.557605 4.499306 5.745326 5.020140 44 H 3.696812 2.323874 6.411461 3.345485 2.051426 45 H 3.625143 3.890309 6.706604 2.569111 2.057797 46 H 4.223701 4.805380 5.409531 2.567569 5.213887 47 H 3.538239 4.576919 6.401256 3.903425 5.931436 48 H 4.648431 3.724789 4.678703 3.272054 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850554 6.688252 0.000000 9 N 9.807405 12.012470 7.606791 0.000000 10 C 1.318938 1.355924 6.152426 10.863499 0.000000 11 C 2.201354 1.318697 5.760585 11.720456 2.082982 12 C 2.440383 3.587347 3.289151 9.909891 3.468117 13 C 3.198071 4.419783 2.953775 9.960416 4.223934 14 C 4.643479 5.818233 2.463232 10.008120 5.715028 15 C 5.690860 6.889074 3.133069 10.287480 6.726609 16 C 4.972029 6.463542 1.301551 8.865630 6.189323 17 C 6.464054 8.097603 2.300816 7.744370 7.716470 18 C 5.741399 7.617630 1.376351 6.843715 7.045629 19 C 8.882916 11.095929 6.465034 1.159422 9.993396 20 C 6.221096 8.289317 2.455748 5.377766 7.516419 21 C 7.229955 9.255123 3.729635 4.819519 8.483147 22 C 7.972706 10.080347 4.867823 3.501363 9.181870 23 C 7.831314 10.037005 5.070821 2.586418 9.012318 24 C 6.911174 9.155755 4.228666 3.501534 8.108890 25 C 6.047545 8.245449 2.849232 4.820586 7.316554 26 C 3.620622 4.165660 4.409834 11.310032 4.258062 27 C 3.999990 4.543622 5.167238 11.523935 4.469537 28 C 4.962119 4.962519 6.509937 12.848232 5.123849 29 C 5.549408 5.068079 7.178517 13.908213 5.571877 30 C 5.279127 4.722368 6.658331 13.739678 5.397724 31 C 4.365598 4.258220 5.336278 12.502769 4.761099 32 H 2.094545 2.144705 6.883434 10.892625 1.077444 33 H 3.224353 2.147026 6.088842 12.467504 3.140560 34 H 3.498015 5.418132 1.960797 8.143181 4.745428 35 H 5.063215 5.866516 3.314885 10.914361 6.005696 36 H 7.351683 8.954649 3.340567 7.705719 8.582497 37 H 7.626049 9.512620 4.075956 5.620156 8.859171 38 H 8.842475 10.900164 5.825737 3.483232 10.019490 39 H 7.088601 9.347254 4.861776 3.484066 8.221018 40 H 5.504881 7.690578 2.492032 5.631934 6.768270 41 H 3.954021 4.919505 4.919190 10.748871 4.542396 42 H 6.460742 5.753879 8.246988 14.916046 6.337601 43 H 6.034397 5.190926 7.413504 14.629541 6.056111 44 H 3.283845 3.899634 3.763557 10.633515 4.107116 45 H 2.618762 4.195402 2.695791 8.930702 3.814725 46 H 5.622633 7.074988 2.924595 9.531964 6.711241 47 H 6.651821 7.841352 3.442866 10.486509 7.718122 48 H 5.879539 6.795512 4.132783 11.228153 6.760829 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439433 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892123 2.503785 1.499655 2.477765 17 C 7.054131 4.644553 4.772184 3.903882 4.682890 18 C 6.703049 4.263537 4.238304 3.656495 4.325984 19 C 10.730314 8.835795 8.880956 8.881370 9.192145 20 C 7.544457 5.242672 5.249702 4.912692 5.438180 21 C 8.531572 6.310154 6.508861 6.131035 6.725070 22 C 9.485636 7.381236 7.567794 7.321306 7.829385 23 C 9.563982 7.548519 7.584858 7.508282 7.869345 24 C 8.698185 6.686523 6.541134 6.558203 6.809149 25 C 7.652387 5.486364 5.286947 5.200040 5.508950 26 C 3.289898 2.527689 1.516852 2.516200 3.004240 27 C 4.023282 3.635919 2.525856 3.555030 3.567909 28 C 4.603744 4.771057 3.793516 4.696175 4.572022 29 C 4.615161 5.106177 4.334281 5.072601 5.081097 30 C 3.981994 4.383984 3.832053 4.406837 4.702391 31 C 3.266113 3.081878 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118824 6.635758 7.563461 33 H 1.077242 2.824331 3.702744 4.709142 5.898402 34 H 4.705315 2.636686 1.919508 2.479208 3.009018 35 H 4.634233 2.753522 2.157468 1.089601 2.153844 36 H 7.918692 5.584735 5.821922 4.936882 5.688569 37 H 8.708010 6.489869 6.815595 6.306853 7.009019 38 H 10.312053 8.254097 8.534799 8.253639 8.805212 39 H 9.001430 7.130615 6.869655 7.025293 7.144981 40 H 7.109740 4.979485 4.552055 4.566372 4.737763 41 H 4.532063 3.894881 2.722456 3.780314 3.654167 42 H 5.438545 6.153180 5.413634 6.115880 6.037338 43 H 4.437162 5.042141 4.676266 5.095442 5.453625 44 H 2.639061 1.086283 2.183297 2.663826 4.134523 45 H 3.272350 1.087347 2.157235 2.846552 4.213220 46 H 6.183948 4.175127 2.772160 2.157894 1.088367 47 H 6.752514 4.686127 3.498495 2.163429 1.088349 48 H 5.818481 4.236239 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714143 3.014987 2.496360 3.708415 1.398908 22 C 5.964681 4.392332 3.763901 2.446753 2.417191 23 C 6.305750 5.195448 4.257306 1.426996 2.791350 24 C 5.521199 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.192000 5.722688 10.257941 6.734673 27 C 4.828073 7.187826 6.530113 10.533956 7.362848 28 C 6.071542 8.466847 7.874736 11.876805 8.739051 29 C 6.522950 8.911688 8.507787 12.898495 9.517754 30 C 5.829228 8.135201 7.910536 12.682024 9.047036 31 C 4.500167 6.782140 6.560226 11.426201 7.714651 32 H 7.059463 8.501956 7.733310 10.105421 8.039401 33 H 5.474013 7.182314 7.017428 11.440141 8.010592 34 H 2.469949 4.213736 3.203083 7.088032 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825403 2.718412 2.721981 4.570541 2.155826 38 H 6.851465 5.050177 4.634599 2.667579 3.396648 39 H 6.157543 5.876084 4.619404 2.667718 3.397234 40 H 3.756368 4.032720 2.677067 4.580231 2.144418 41 H 4.847869 7.102475 6.268464 9.800992 6.920229 42 H 7.580139 9.971449 9.579792 13.920797 10.586204 43 H 6.474692 8.684834 8.601673 13.554855 9.808985 44 H 3.044553 4.662523 4.599547 9.535203 5.743941 45 H 2.631907 3.929997 3.455321 7.854191 4.314588 46 H 2.745157 4.782290 4.140404 8.473138 5.014355 47 H 2.699075 4.526452 4.395807 9.382368 5.560923 48 H 3.427887 5.713586 5.374946 10.150552 6.475037 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015504 9.053788 8.999347 7.884719 6.674147 27 C 8.706521 9.618800 9.369062 8.138621 7.046372 28 C 10.083511 11.000279 10.732592 9.483806 8.412459 29 C 10.820369 11.833884 11.693965 10.504729 9.356092 30 C 10.279682 11.387055 11.407479 10.316211 9.085426 31 C 8.923712 10.050479 10.126334 9.084712 7.825771 32 H 8.967097 9.530791 9.244708 8.346223 7.705344 33 H 8.978124 10.028433 10.214513 9.380110 8.252365 34 H 5.149017 6.027428 5.843901 4.703075 3.517478 35 H 6.802509 8.064229 8.377822 7.511465 6.139641 36 H 2.909783 4.235107 5.267328 5.289124 4.294385 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286228 9.086854 8.704996 7.418137 6.423305 42 H 11.894924 12.899776 12.734088 11.525444 10.396527 43 H 10.990622 12.148204 12.253384 11.212071 9.951452 44 H 6.708050 7.877726 8.206489 7.445239 6.197418 45 H 5.310737 6.356156 6.568054 5.796443 4.630691 46 H 6.362618 7.338392 7.212640 6.061832 4.842119 47 H 6.749157 7.894673 8.044870 7.085393 5.784804 48 H 7.780646 8.868298 8.852758 7.736792 6.467246 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138010 5.136973 5.711870 6.258384 6.254003 33 H 3.394629 4.308575 4.738326 4.449552 3.558707 34 H 3.181728 3.591589 4.973239 5.855000 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234988 8.256510 9.528802 9.938570 9.113654 37 H 8.326357 9.154250 10.513618 11.135879 10.473003 38 H 10.034465 10.646305 12.028696 12.830245 12.335279 39 H 8.100597 8.172234 9.469091 10.584141 10.535671 40 H 5.845223 6.097161 7.445368 8.444279 8.269821 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197840 5.176413 5.237205 4.263611 45 H 3.443739 4.433329 5.668826 6.124738 5.451742 46 H 3.360041 3.611666 4.716544 5.485216 5.324334 47 H 3.995924 4.610999 5.522546 5.912968 5.448128 48 H 2.664143 3.038846 3.795242 4.214883 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716694 0.000000 33 H 2.932544 4.152789 0.000000 34 H 4.416178 5.389064 5.246803 0.000000 35 H 2.804369 7.004369 4.399134 3.488492 0.000000 36 H 7.763782 9.349448 8.016276 5.250126 5.199813 37 H 9.098938 9.416214 9.050819 5.696634 6.828914 38 H 10.984152 10.352359 10.832857 7.057476 8.936650 39 H 9.376943 8.350154 9.752520 4.963597 8.037999 40 H 7.066924 7.169652 7.724382 2.690477 5.584985 41 H 3.358331 5.064337 5.007932 3.154419 4.414023 42 H 3.376739 6.941860 5.223331 6.904352 5.947250 43 H 2.129389 6.932647 3.785537 6.532424 4.530593 44 H 2.972104 5.153432 2.541025 3.533778 2.451121 45 H 4.130979 4.682552 3.704983 2.395646 3.255621 46 H 4.353290 7.438525 6.392386 2.552618 3.054035 47 H 4.500944 8.579553 6.691700 3.836890 2.508507 48 H 3.199556 7.594902 5.775298 3.652362 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263473 0.000000 38 H 4.686109 2.449297 0.000000 39 H 6.304112 4.943526 4.291545 0.000000 40 H 4.768869 4.285825 4.942319 2.465971 0.000000 41 H 8.175730 8.844718 10.138055 7.347785 5.422089 42 H 10.993776 12.213879 13.900911 11.566140 9.465796 43 H 9.610536 11.099390 13.062755 11.485278 9.182090 44 H 5.522514 6.719734 8.685231 7.982722 5.776802 45 H 4.826593 5.503599 7.206827 6.318090 4.271848 46 H 5.799910 6.801974 8.358400 6.287492 3.971062 47 H 5.429627 6.936444 8.818258 7.500102 5.133491 48 H 6.718176 8.072322 9.856951 7.990602 5.625246 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246670 4.715723 0.000000 45 H 4.478368 7.181621 6.118492 1.767061 0.000000 46 H 3.371373 6.436870 6.187918 4.651676 4.332078 47 H 4.720077 6.816397 6.074734 4.766615 4.906495 48 H 3.315717 5.103962 4.705251 4.427656 4.777055 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631783207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233258347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1212 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2192 1116. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 2 cycles NFock= 2 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 0.000000074 0.000005844 0.000002301 2 9 0.000002873 0.000004356 0.000002088 3 9 -0.000002882 -0.000002470 -0.000001247 4 8 -0.000001039 -0.000001350 -0.000000678 5 7 0.000004705 -0.000001247 0.000000123 6 7 0.000004915 -0.000003750 -0.000000810 7 7 0.000007370 -0.000003208 -0.000000293 8 7 -0.000001470 0.000001216 0.000000451 9 7 -0.000003689 -0.000007500 -0.000003380 10 6 0.000006261 -0.000004868 -0.000001074 11 6 0.000006638 -0.000000773 0.000000181 12 6 0.000003128 0.000000529 0.000000618 13 6 0.000000202 0.000000748 0.000000409 14 6 -0.000001119 0.000003211 0.000001068 15 6 -0.000004083 0.000003442 0.000000844 16 6 -0.000000879 0.000003241 0.000001197 17 6 -0.000000218 0.000004050 0.000001535 18 6 -0.000001062 0.000001809 0.000000471 19 6 -0.000003084 -0.000006068 -0.000002551 20 6 -0.000001668 -0.000000242 -0.000000284 21 6 -0.000000849 0.000000042 -0.000000160 22 6 -0.000001523 -0.000001848 -0.000000849 23 6 -0.000002730 -0.000003982 -0.000001921 24 6 -0.000003453 -0.000004204 -0.000002213 25 6 -0.000003008 -0.000002400 -0.000001270 26 6 0.000000167 0.000000776 0.000000415 27 6 -0.000001203 -0.000000941 -0.000000608 28 6 -0.000001397 -0.000000734 -0.000000550 29 6 -0.000000075 0.000000962 0.000000450 30 6 0.000001418 0.000002758 0.000001144 31 6 0.000001369 0.000002768 0.000001092 32 1 0.000006684 -0.000006815 -0.000001856 33 1 0.000006948 0.000000890 0.000001195 34 1 -0.000001398 -0.000001218 -0.000000646 35 1 -0.000000163 0.000004809 0.000001828 36 1 0.000000137 0.000004918 0.000001916 37 1 0.000000193 0.000001599 0.000000653 38 1 -0.000000766 -0.000001717 -0.000000730 39 1 -0.000004460 -0.000005905 -0.000002809 40 1 -0.000003548 -0.000002537 -0.000001386 41 1 -0.000002365 -0.000002317 -0.000001153 42 1 -0.000000219 0.000001021 0.000000397 43 1 0.000002440 0.000004185 0.000001934 44 1 0.000004132 0.000002444 0.000001434 45 1 0.000003196 0.000000030 0.000000404 46 1 -0.000005113 0.000001777 0.000000096 47 1 -0.000005080 0.000005123 0.000001385 48 1 -0.000004304 0.000003544 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007500 RMS 0.000002833 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 0.000000045 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= -2.27D-12 DEPred=-6.95D-12 R= 3.27D-01 Trust test= 3.27D-01 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00239 0.00319 0.00377 0.00690 Eigenvalues --- 0.00847 0.01123 0.01327 0.01681 0.01766 Eigenvalues --- 0.01830 0.01883 0.01937 0.02115 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02244 Eigenvalues --- 0.02248 0.02256 0.02263 0.02275 0.02282 Eigenvalues --- 0.02297 0.02309 0.02315 0.02323 0.02564 Eigenvalues --- 0.02618 0.02658 0.03831 0.04683 0.04818 Eigenvalues --- 0.04957 0.05117 0.05390 0.05464 0.05607 Eigenvalues --- 0.05697 0.05964 0.05978 0.06588 0.06899 Eigenvalues --- 0.07549 0.08329 0.08567 0.09615 0.12739 Eigenvalues --- 0.15451 0.15596 0.15699 0.15896 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16022 0.16066 0.16140 0.16379 0.16984 Eigenvalues --- 0.19090 0.19405 0.20512 0.22044 0.22248 Eigenvalues --- 0.22767 0.22932 0.23065 0.23596 0.23997 Eigenvalues --- 0.24158 0.24588 0.24950 0.24994 0.25096 Eigenvalues --- 0.25194 0.25570 0.25822 0.26156 0.26306 Eigenvalues --- 0.29437 0.30071 0.30430 0.31220 0.32656 Eigenvalues --- 0.33632 0.34248 0.34719 0.34952 0.35018 Eigenvalues --- 0.35081 0.35145 0.35350 0.35841 0.35949 Eigenvalues --- 0.35972 0.35994 0.36029 0.36067 0.36201 Eigenvalues --- 0.36404 0.36478 0.36578 0.37018 0.38528 Eigenvalues --- 0.39047 0.40149 0.41289 0.42263 0.42907 Eigenvalues --- 0.43162 0.43890 0.46107 0.46248 0.46875 Eigenvalues --- 0.47223 0.47586 0.47604 0.47913 0.48310 Eigenvalues --- 0.48845 0.49401 0.50195 0.52464 0.52767 Eigenvalues --- 0.53506 0.53978 0.54517 0.55890 0.60173 Eigenvalues --- 0.63803 0.67270 1.28620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.65168144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61460829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94835 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 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1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 -0.00000 0.00000 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3.14141 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.580903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902643 8.103259 6.707127 2 9 0 -1.697536 11.031085 3.033332 3 9 0 2.321350 9.169062 -0.074010 4 8 0 1.177215 8.315195 4.492719 5 7 0 1.079605 11.286779 4.980638 6 7 0 2.365616 11.070306 5.324550 7 7 0 2.158150 13.025386 4.211683 8 7 0 -0.480595 7.326335 6.511790 9 7 0 3.577268 4.015183 12.028427 10 6 0 2.968237 12.140216 4.843162 11 6 0 0.976842 12.448660 4.315886 12 6 0 0.046941 10.313849 5.240964 13 6 0 0.063462 9.133607 4.239663 14 6 0 -1.258232 8.319410 4.395993 15 6 0 -1.262775 7.089763 3.487166 16 6 0 -1.428027 7.895497 5.824430 17 6 0 -2.170565 7.374837 8.072367 18 6 0 -0.877254 7.027806 7.795489 19 6 0 2.820843 4.525250 11.312947 20 6 0 0.069062 6.385242 8.712454 21 6 0 -0.209580 6.270249 10.078499 22 6 0 0.686199 5.659386 10.933959 23 6 0 1.889851 5.153213 10.432472 24 6 0 2.181579 5.265220 9.070354 25 6 0 1.275865 5.875826 8.223220 26 6 0 0.192920 9.629566 2.812041 27 6 0 1.221424 9.171276 1.995191 28 6 0 1.317924 9.627568 0.693807 29 6 0 0.424506 10.533186 0.153489 30 6 0 -0.603799 11.000373 0.960245 31 6 0 -0.697583 10.542482 2.259120 32 1 0 4.029006 12.289510 4.958774 33 1 0 0.036870 12.824724 3.947810 34 1 0 0.991238 7.853610 5.328400 35 1 0 -2.085158 8.975324 4.125438 36 1 0 -2.727384 7.232232 8.982107 37 1 0 -1.127961 6.671639 10.482397 38 1 0 0.464162 5.577178 11.987838 39 1 0 3.111026 4.873012 8.683959 40 1 0 1.495193 5.957302 7.169229 41 1 0 1.937564 8.464184 2.381873 42 1 0 0.535058 10.864577 -0.868054 43 1 0 -1.328200 11.713700 0.596331 44 1 0 -0.907522 10.831567 5.209669 45 1 0 0.199280 9.921143 6.243410 46 1 0 -0.412478 6.452174 3.721726 47 1 0 -2.178406 6.518466 3.627678 48 1 0 -1.197919 7.387598 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849868 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646909 4.215456 4.784679 0.000000 5 N 5.382738 3.401455 5.619264 3.012956 0.000000 6 N 6.202374 4.664807 5.723736 3.113660 1.348688 7 N 7.487737 4.498007 5.767585 4.819451 2.185704 8 N 2.551095 5.225494 7.390487 2.793354 4.523690 9 N 9.328336 12.568142 13.213962 9.002070 10.430041 10 C 7.364688 5.125924 5.781419 4.238085 2.077062 11 C 6.296900 3.287364 5.642221 4.142096 1.342544 12 C 3.966912 2.903665 5.893422 2.414955 1.442483 13 C 3.993467 2.856007 4.868993 1.405091 2.493539 14 C 2.844670 3.066434 5.789322 2.437370 3.822639 15 C 3.752931 3.991116 5.463645 2.909703 5.033105 16 C 1.731131 4.206516 7.104322 2.955822 4.301279 17 C 1.711847 6.243700 9.474176 4.990570 5.951948 18 C 2.538372 6.275130 8.760426 4.097134 5.467315 19 C 8.171537 11.458345 12.307610 7.973751 9.425938 20 C 3.975418 7.546997 9.488119 4.770627 6.242813 21 C 4.688141 8.632147 10.857356 6.107859 7.267445 22 C 6.059572 9.846688 11.669059 6.984554 8.201485 23 C 6.748998 10.107721 11.256084 6.766584 8.246189 24 C 6.283997 9.205345 9.943787 5.591586 7.362017 25 C 4.971914 7.896376 8.987907 4.458351 6.311202 26 C 5.204212 2.363694 3.615463 2.349699 2.869735 27 C 6.352238 3.613441 2.343382 2.640544 3.661742 28 C 7.503114 4.066477 1.344111 4.021673 4.602900 29 C 7.741101 3.611712 2.347469 4.931022 4.929343 30 C 6.834077 2.344119 3.602760 4.781272 4.368002 31 C 5.531443 1.355745 4.055088 3.669419 3.334521 32 H 8.284275 6.171244 6.162971 4.913767 3.115271 33 H 6.208607 2.657363 5.895571 4.683286 2.125866 34 H 4.138300 4.753230 5.717136 0.972631 3.451868 35 H 2.844978 2.359894 6.090173 3.348693 4.011223 36 H 2.442322 7.133007 10.547715 6.047587 6.851589 37 H 4.410408 8.649726 11.382996 6.625055 7.512804 38 H 6.752953 10.705196 12.721595 8.011367 9.059756 39 H 7.106798 9.642289 9.786811 5.758016 7.679692 40 H 4.915245 7.283024 7.966332 3.581127 5.776328 41 H 6.501207 4.497481 2.583701 2.248555 3.931502 42 H 8.765046 4.498112 2.587686 5.970729 5.889141 43 H 7.270212 2.557605 4.499306 5.745327 5.020153 44 H 3.696830 2.323870 6.411459 3.345486 2.051426 45 H 3.625144 3.890307 6.706609 2.569114 2.057796 46 H 4.223698 4.805381 5.409520 2.567567 5.213883 47 H 3.538233 4.576922 6.401246 3.903424 5.931436 48 H 4.648428 3.724789 4.678693 3.272054 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850544 6.688247 0.000000 9 N 9.807386 12.012457 7.606791 0.000000 10 C 1.318938 1.355924 6.152416 10.863477 0.000000 11 C 2.201354 1.318696 5.760585 11.720455 2.082982 12 C 2.440383 3.587347 3.289154 9.909897 3.468117 13 C 3.198077 4.419778 2.953776 9.960419 4.223935 14 C 4.643481 5.818233 2.463232 10.008121 5.715029 15 C 5.690863 6.889069 3.133069 10.287478 6.726609 16 C 4.972023 6.463542 1.301551 8.865630 6.189319 17 C 6.464048 8.097614 2.300816 7.744370 7.716469 18 C 5.741389 7.617631 1.376351 6.843715 7.045621 19 C 8.882898 11.095918 6.465035 1.159422 9.993375 20 C 6.221083 8.289314 2.455749 5.377767 7.516407 21 C 7.229952 9.255136 3.729636 4.819519 8.483148 22 C 7.972701 10.080357 4.867824 3.501363 9.181867 23 C 7.831297 10.036997 5.070821 2.586418 9.012299 24 C 6.911146 9.155730 4.228666 3.501534 8.108857 25 C 6.047517 8.245427 2.849231 4.820587 7.316523 26 C 3.620641 4.165659 4.409834 11.310035 4.258075 27 C 4.000015 4.543617 5.167237 11.523937 4.469553 28 C 4.962150 4.962519 6.509936 12.848234 5.123874 29 C 5.549440 5.068089 7.178516 13.908215 5.571907 30 C 5.279155 4.722382 6.658332 13.739682 5.397753 31 C 4.365621 4.258230 5.336280 12.502773 4.761120 32 H 2.094545 2.144705 6.883420 10.892592 1.077444 33 H 3.224353 2.147026 6.088847 12.467510 3.140560 34 H 3.498008 5.418118 1.960797 8.143184 4.745416 35 H 5.063221 5.866523 3.314885 10.914363 6.005703 36 H 7.351679 8.954665 3.340567 7.705720 8.582499 37 H 7.626056 9.512648 4.075958 5.620156 8.859185 38 H 8.842476 10.900183 5.825738 3.483232 10.019494 39 H 7.088562 9.347214 4.861775 3.484066 8.220971 40 H 5.504842 7.690539 2.492030 5.631934 6.768225 41 H 3.954042 4.919494 4.919187 10.748872 4.542405 42 H 6.460776 5.753891 8.246987 14.916048 6.337634 43 H 6.034425 5.190947 7.413505 14.629546 6.056142 44 H 3.283843 3.899636 3.763567 10.633528 4.107116 45 H 2.618757 4.195403 2.695791 8.930711 3.814722 46 H 5.622632 7.074977 2.924594 9.531962 6.711235 47 H 6.651823 7.841350 3.442864 10.486505 7.718122 48 H 5.879548 6.795508 4.132783 11.228153 6.760834 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439426 1.547852 0.000000 14 C 4.696028 2.528880 1.560202 0.000000 15 C 5.866894 3.896908 2.549991 1.529058 0.000000 16 C 5.365668 2.892125 2.503786 1.499655 2.477765 17 C 7.054148 4.644563 4.772187 3.903882 4.682886 18 C 6.703057 4.263545 4.238307 3.656495 4.325981 19 C 10.730314 8.835801 8.880960 8.881371 9.192144 20 C 7.544463 5.242679 5.249705 4.912692 5.438177 21 C 8.531593 6.310170 6.508869 6.131036 6.725065 22 C 9.485653 7.381251 7.567801 7.321307 7.829381 23 C 9.563983 7.548526 7.584862 7.508283 7.869343 24 C 8.698171 6.686521 6.541132 6.558202 6.809149 25 C 7.652374 5.486361 5.286945 5.200040 5.508951 26 C 3.289890 2.527690 1.516852 2.516199 3.004238 27 C 4.023269 3.635921 2.525856 3.555027 3.567903 28 C 4.603733 4.771060 3.793516 4.696172 4.572014 29 C 4.615156 5.106179 4.334281 5.072598 5.081091 30 C 3.981996 4.383986 3.832053 4.406837 4.702388 31 C 3.266113 3.081879 2.546894 3.134103 3.707939 32 H 3.123195 4.454180 5.118827 6.635760 7.563462 33 H 1.077242 2.824331 3.702733 4.709142 5.898394 34 H 4.705303 2.636687 1.919507 2.479207 3.009016 35 H 4.634239 2.753523 2.157468 1.089601 2.153844 36 H 7.918714 5.584746 5.821926 4.936882 5.688563 37 H 8.708044 6.489893 6.815607 6.306856 7.009012 38 H 10.312078 8.254117 8.534809 8.253641 8.805206 39 H 9.001403 7.130606 6.869650 7.025292 7.144983 40 H 7.109711 4.979472 4.552046 4.566370 4.737768 41 H 4.532046 3.894883 2.722456 3.780311 3.654159 42 H 5.438541 6.153183 5.413634 6.115877 6.037331 43 H 4.437169 5.042143 4.676267 5.095442 5.453623 44 H 2.639065 1.086283 2.183298 2.663831 4.134527 45 H 3.272353 1.087347 2.157235 2.846548 4.213217 46 H 6.183937 4.175126 2.772158 2.157894 1.088367 47 H 6.752512 4.686127 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423978 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715911 6.598155 5.684296 0.000000 20 C 3.586478 2.530797 1.466024 4.218345 0.000000 21 C 4.714143 3.014986 2.496360 3.708416 1.398908 22 C 5.964682 4.392332 3.763901 2.446753 2.417191 23 C 6.305751 5.195449 4.257306 1.426996 2.791350 24 C 5.521198 4.938382 3.753458 2.446515 2.417699 25 C 4.140567 3.761338 2.479099 3.709100 1.398295 26 C 3.835225 6.192003 5.722691 10.257944 6.734675 27 C 4.828071 7.187826 6.530113 10.533958 7.362849 28 C 6.071541 8.466847 7.874735 11.876806 8.739052 29 C 6.522948 8.911689 8.507787 12.898497 9.517755 30 C 5.829228 8.135204 7.910539 12.682027 9.047039 31 C 4.500168 6.782145 6.560230 11.426205 7.714655 32 H 7.059457 8.501950 7.733297 10.105390 8.039382 33 H 5.474021 7.182341 7.017444 11.440149 8.010606 34 H 2.469948 4.213737 3.203084 7.088035 3.802412 35 H 2.117645 4.259942 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825404 2.718410 2.721981 4.570542 2.155826 38 H 6.851466 5.050176 4.634599 2.667579 3.396648 39 H 6.157542 5.876085 4.619405 2.667718 3.397234 40 H 3.756368 4.032722 2.677067 4.580231 2.144418 41 H 4.847866 7.102473 6.268463 9.800993 6.920228 42 H 7.580137 9.971450 9.579792 13.920799 10.586204 43 H 6.474694 8.684839 8.601676 13.554859 9.808988 44 H 3.044563 4.662543 4.599563 9.535216 5.743956 45 H 2.631904 3.930003 3.455326 7.854200 4.314596 46 H 2.745156 4.782286 4.140401 8.473136 5.014352 47 H 2.699074 4.526444 4.395802 9.382364 5.560917 48 H 3.427887 5.713582 5.374943 10.150551 6.475035 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015512 9.053795 8.999350 7.884717 6.674144 27 C 8.706526 9.618805 9.369063 8.138618 7.046368 28 C 10.083516 11.000284 10.732593 9.483802 8.412454 29 C 10.820376 11.833890 11.693967 10.504725 9.356088 30 C 10.279691 11.387063 11.407483 10.316209 9.085424 31 C 8.923722 10.050488 10.126338 9.084711 7.825769 32 H 8.967090 9.530779 9.244680 8.346180 7.705306 33 H 8.978153 10.028459 10.214523 9.380103 8.252359 34 H 5.149023 6.027434 5.843904 4.703073 3.517474 35 H 6.802512 8.064231 8.377823 7.511465 6.139640 36 H 2.909781 4.235106 5.267328 5.289125 4.294386 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151065 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286231 9.086858 8.704996 7.418132 6.423299 42 H 11.894930 12.899782 12.734090 11.525440 10.396523 43 H 10.990631 12.148213 12.253388 11.212069 9.951450 44 H 6.708074 7.877748 8.206503 7.445244 6.197422 45 H 5.310754 6.356172 6.568062 5.796442 4.630689 46 H 6.362612 7.338386 7.212638 6.061832 4.842120 47 H 6.749146 7.894664 8.044865 7.085394 5.784805 48 H 7.780642 8.868294 8.852757 7.736792 6.467247 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783550 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138027 5.136996 5.711904 6.258424 6.254039 33 H 3.394607 4.308546 4.738295 4.449526 3.558688 34 H 3.181728 3.591589 4.973238 5.854999 5.614894 35 H 2.709739 3.938252 4.876728 4.949922 4.039021 36 H 7.234992 8.256511 9.528802 9.938572 9.113658 37 H 8.326369 9.154259 10.513627 11.135890 10.473016 38 H 10.034475 10.646313 12.028703 12.830254 12.335291 39 H 8.100591 8.172227 9.469084 10.584134 10.535665 40 H 5.845214 6.097150 7.445358 8.444270 8.269813 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899034 4.197838 5.176411 5.237202 4.263607 45 H 3.443741 4.433333 5.668830 6.124742 5.451743 46 H 3.360038 3.611658 4.716535 5.485209 5.324330 47 H 3.995922 4.610993 5.522539 5.912962 5.448125 48 H 2.664140 3.038839 3.795234 4.214875 3.949848 31 32 33 34 35 31 C 0.000000 32 H 5.716720 0.000000 33 H 2.932528 4.152789 0.000000 34 H 4.416178 5.389051 5.246792 0.000000 35 H 2.804370 7.004376 4.399140 3.488491 0.000000 36 H 7.763788 9.349443 8.016310 5.250128 5.199813 37 H 9.098952 9.416220 9.050863 5.696643 6.828918 38 H 10.984164 10.352355 10.832893 7.057484 8.936653 39 H 9.376937 8.350098 9.752501 4.963592 8.037998 40 H 7.066916 7.169601 7.724360 2.690466 5.584983 41 H 3.358331 5.064353 5.007904 3.154418 4.414020 42 H 3.376739 6.941905 5.223305 6.904351 5.947249 43 H 2.129389 6.932685 3.785525 6.532424 4.530594 44 H 2.972100 5.153432 2.541032 3.533782 2.451126 45 H 4.130979 4.682548 3.704988 2.395649 3.255616 46 H 4.353288 7.438519 6.392372 2.552615 3.054035 47 H 4.500943 8.579553 6.691698 3.836887 2.508508 48 H 3.199554 7.594910 5.775285 3.652361 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263469 0.000000 38 H 4.686107 2.449297 0.000000 39 H 6.304114 4.943526 4.291545 0.000000 40 H 4.768871 4.285825 4.942319 2.465971 0.000000 41 H 8.175728 8.844724 10.138061 7.347777 5.422077 42 H 10.993777 12.213889 13.900920 11.566133 9.465787 43 H 9.610541 11.099404 13.062768 11.485272 9.182083 44 H 5.522536 6.719766 8.685258 7.982719 5.776796 45 H 4.826600 5.503622 7.206848 6.318083 4.271834 46 H 5.799904 6.801967 8.358393 6.287496 3.971068 47 H 5.429617 6.936430 8.818246 7.500106 5.133499 48 H 6.718171 8.072317 9.856947 7.990604 5.625249 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246666 4.715719 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371363 6.436862 6.187915 4.651679 4.332076 47 H 4.720069 6.816390 6.074732 4.766621 4.906491 48 H 3.315710 5.103955 4.705247 4.427657 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6626960646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228435887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000019 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1998. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2536 2455. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2978 2430. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 4 cycles NFock= 4 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 0.000000263 0.000005762 0.000002220 2 9 0.000003009 0.000004337 0.000001971 3 9 -0.000002728 -0.000002502 -0.000001373 4 8 -0.000001148 -0.000001288 -0.000000578 5 7 0.000004781 -0.000001295 0.000000089 6 7 0.000004416 -0.000003767 -0.000000994 7 7 0.000007557 -0.000003056 -0.000000346 8 7 -0.000001497 0.000001370 0.000000177 9 7 -0.000003674 -0.000007534 -0.000003357 10 6 0.000006438 -0.000004734 -0.000001131 11 6 0.000006543 -0.000001158 0.000000567 12 6 0.000003272 0.000000639 0.000000551 13 6 0.000000283 0.000000916 0.000000148 14 6 -0.000001162 0.000003266 0.000001205 15 6 -0.000004121 0.000003413 0.000000860 16 6 -0.000001060 0.000003148 0.000000989 17 6 -0.000000325 0.000004151 0.000001607 18 6 -0.000001125 0.000001664 0.000000646 19 6 -0.000003289 -0.000005894 -0.000002761 20 6 -0.000001623 -0.000000214 -0.000000243 21 6 -0.000000834 -0.000000037 -0.000000074 22 6 -0.000001273 -0.000001884 -0.000000939 23 6 -0.000002734 -0.000004004 -0.000001860 24 6 -0.000003504 -0.000004311 -0.000001968 25 6 -0.000002912 -0.000002388 -0.000001260 26 6 0.000000079 0.000000960 0.000000207 27 6 -0.000001495 -0.000000809 -0.000000301 28 6 -0.000001357 -0.000000862 -0.000000390 29 6 -0.000000126 0.000001088 0.000000295 30 6 0.000001271 0.000002751 0.000001402 31 6 0.000001627 0.000002407 0.000001305 32 1 0.000006688 -0.000006774 -0.000001835 33 1 0.000006957 0.000000878 0.000001180 34 1 -0.000001286 -0.000001227 -0.000000635 35 1 -0.000000098 0.000004774 0.000001893 36 1 0.000000151 0.000004955 0.000001962 37 1 0.000000181 0.000001659 0.000000656 38 1 -0.000000762 -0.000001673 -0.000000765 39 1 -0.000004507 -0.000005926 -0.000002832 40 1 -0.000003570 -0.000002566 -0.000001450 41 1 -0.000002329 -0.000002306 -0.000001196 42 1 -0.000000199 0.000001046 0.000000331 43 1 0.000002429 0.000004209 0.000001892 44 1 0.000004172 0.000002331 0.000001429 45 1 0.000003190 0.000000091 0.000000379 46 1 -0.000005171 0.000001785 0.000000065 47 1 -0.000005083 0.000005090 0.000001367 48 1 -0.000004316 0.000003519 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007557 RMS 0.000002835 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 0.000000061 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= 3.27D-11 DEPred=-6.58D-12 R=-4.98D+00 Trust test=-4.98D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00239 0.00292 0.00353 0.00692 Eigenvalues --- 0.00845 0.01120 0.01325 0.01683 0.01763 Eigenvalues --- 0.01832 0.01885 0.01938 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02233 0.02243 Eigenvalues --- 0.02248 0.02256 0.02263 0.02274 0.02282 Eigenvalues --- 0.02297 0.02309 0.02315 0.02323 0.02561 Eigenvalues --- 0.02611 0.02666 0.03826 0.04683 0.04825 Eigenvalues --- 0.04968 0.05118 0.05396 0.05458 0.05608 Eigenvalues --- 0.05696 0.05962 0.05995 0.06589 0.06936 Eigenvalues --- 0.07541 0.08291 0.08549 0.09614 0.12731 Eigenvalues --- 0.15364 0.15585 0.15698 0.15897 0.15979 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16015 Eigenvalues --- 0.16020 0.16067 0.16141 0.16359 0.16999 Eigenvalues --- 0.19113 0.19395 0.20547 0.22046 0.22261 Eigenvalues --- 0.22749 0.22931 0.23075 0.23595 0.24005 Eigenvalues --- 0.24176 0.24597 0.24950 0.24992 0.25102 Eigenvalues --- 0.25201 0.25574 0.25807 0.26196 0.26277 Eigenvalues --- 0.29424 0.30067 0.30398 0.31220 0.32645 Eigenvalues --- 0.33632 0.34247 0.34714 0.34951 0.35016 Eigenvalues --- 0.35076 0.35139 0.35350 0.35839 0.35949 Eigenvalues --- 0.35973 0.35994 0.36027 0.36069 0.36197 Eigenvalues --- 0.36406 0.36478 0.36573 0.37037 0.38544 Eigenvalues --- 0.39089 0.40123 0.41259 0.42269 0.42915 Eigenvalues --- 0.43183 0.43838 0.46106 0.46254 0.46855 Eigenvalues --- 0.47198 0.47555 0.47591 0.47925 0.48315 Eigenvalues --- 0.48849 0.49365 0.50194 0.52436 0.52720 Eigenvalues --- 0.53478 0.53986 0.54545 0.55914 0.60170 Eigenvalues --- 0.63809 0.67376 1.28608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.07532501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89963351D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94835 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 -0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 -0.00000 0.00000 0.00001 0.00001 1.24438 D6 -0.85039 0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 -0.00000 0.00000 0.00001 0.00001 -2.93370 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34687 0.00000 0.00000 -0.00000 -0.00000 -1.34687 D15 2.79771 -0.00000 0.00000 -0.00000 -0.00000 2.79771 D16 0.75077 0.00000 0.00000 -0.00000 -0.00000 0.75077 D17 1.70848 0.00000 0.00000 0.00000 0.00000 1.70848 D18 -0.43013 0.00000 0.00000 0.00000 0.00000 -0.43013 D19 -2.47707 0.00000 0.00000 0.00000 0.00000 -2.47707 D20 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13424 D26 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13865 -0.00000 0.00000 -0.00001 -0.00001 -3.13867 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D29 -3.13833 0.00000 0.00000 -0.00000 -0.00000 -3.13833 D30 1.25041 -0.00000 0.00000 0.00000 0.00000 1.25042 D31 -2.92160 -0.00000 0.00000 0.00000 0.00000 -2.92160 D32 -0.81036 0.00000 0.00000 0.00000 0.00000 -0.81036 D33 -2.92510 0.00000 0.00000 0.00000 0.00000 -2.92510 D34 -0.81393 0.00000 0.00000 0.00000 0.00000 -0.81393 D35 1.29731 0.00000 0.00000 0.00000 0.00000 1.29731 D36 -0.84129 -0.00000 0.00000 0.00000 0.00000 -0.84128 D37 1.26988 -0.00000 0.00000 0.00000 0.00000 1.26989 D38 -2.90206 0.00000 0.00000 0.00000 0.00000 -2.90206 D39 -0.98088 -0.00000 0.00000 0.00000 0.00000 -0.98088 D40 1.14404 0.00000 0.00000 0.00000 0.00000 1.14404 D41 -3.07596 -0.00000 0.00000 0.00000 0.00000 -3.07596 D42 -3.08329 0.00000 0.00000 0.00000 0.00000 -3.08329 D43 -0.95837 0.00000 0.00000 0.00000 0.00000 -0.95837 D44 1.10481 0.00000 0.00000 0.00000 0.00000 1.10482 D45 1.07355 0.00000 0.00000 0.00000 0.00000 1.07355 D46 -3.08472 0.00000 0.00000 0.00000 0.00000 -3.08471 D47 -1.02153 -0.00000 0.00000 0.00000 0.00000 -1.02153 D48 0.08562 0.00000 0.00000 -0.00000 -0.00000 0.08562 D49 -3.06268 0.00000 0.00000 -0.00000 -0.00000 -3.06268 D50 2.17410 0.00000 0.00000 -0.00000 -0.00000 2.17410 D51 -0.97420 0.00000 0.00000 -0.00000 -0.00000 -0.97420 D52 -2.00607 -0.00000 0.00000 -0.00000 -0.00000 -2.00608 D53 1.12881 -0.00000 0.00000 -0.00000 -0.00000 1.12881 D54 1.02067 -0.00000 0.00000 0.00000 0.00000 1.02067 D55 3.11473 -0.00000 0.00000 0.00000 0.00000 3.11473 D56 -1.07336 -0.00000 0.00000 0.00000 0.00000 -1.07335 D57 -1.10449 0.00000 0.00000 0.00001 0.00001 -1.10449 D58 0.98957 0.00000 0.00000 0.00001 0.00001 0.98957 D59 3.08467 0.00000 0.00000 0.00001 0.00001 3.08468 D60 3.09666 0.00000 0.00000 0.00001 0.00001 3.09667 D61 -1.09246 0.00000 0.00000 0.00001 0.00001 -1.09246 D62 1.00264 0.00000 0.00000 0.00001 0.00001 1.00265 D63 2.30005 -0.00000 0.00000 -0.00004 -0.00004 2.30001 D64 -0.85165 -0.00000 0.00000 -0.00002 -0.00002 -0.85167 D65 -1.84288 -0.00000 0.00000 -0.00004 -0.00004 -1.84292 D66 1.28860 0.00000 0.00000 -0.00002 -0.00002 1.28858 D67 0.24789 -0.00000 0.00000 -0.00004 -0.00004 0.24786 D68 -2.90381 0.00000 0.00000 -0.00002 -0.00002 -2.90383 D69 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D70 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D71 3.11474 0.00000 0.00000 -0.00000 -0.00000 3.11474 D72 -0.01886 -0.00000 0.00000 -0.00000 -0.00000 -0.01886 D73 2.95053 -0.00000 0.00000 -0.00004 -0.00004 2.95049 D74 -0.18987 -0.00000 0.00000 -0.00004 -0.00004 -0.18992 D75 -0.19945 -0.00000 0.00000 -0.00004 -0.00004 -0.19950 D76 2.94333 -0.00000 0.00000 -0.00004 -0.00004 2.94328 D77 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D78 -0.01736 -0.00000 0.00000 -0.00000 -0.00000 -0.01736 D79 -0.00486 0.00000 0.00000 -0.00000 -0.00000 -0.00486 D80 3.12306 -0.00000 0.00000 -0.00000 -0.00000 3.12305 D81 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D82 -0.00594 -0.00000 0.00000 0.00000 0.00000 -0.00594 D83 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D84 3.13682 -0.00000 0.00000 0.00000 0.00000 3.13682 D85 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12366 0.00000 0.00000 0.00000 0.00000 -3.12365 D88 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D89 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D90 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D91 0.00343 0.00000 0.00000 0.00000 0.00000 0.00344 D92 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13566 D93 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D96 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 0.00000 -0.00000 -0.00000 0.00537 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 -0.00000 -0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.456187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902628 8.103291 6.707133 2 9 0 -1.697546 11.031066 3.033321 3 9 0 2.321379 9.169086 -0.073996 4 8 0 1.177221 8.315202 4.492725 5 7 0 1.079582 11.286786 4.980643 6 7 0 2.365592 11.070326 5.324563 7 7 0 2.158112 13.025406 4.211699 8 7 0 -0.480596 7.326318 6.511781 9 7 0 3.577257 4.015148 12.028412 10 6 0 2.968205 12.140244 4.843180 11 6 0 0.976809 12.448668 4.315894 12 6 0 0.046926 10.313845 5.240963 13 6 0 0.063463 9.133605 4.239662 14 6 0 -1.258226 8.319397 4.395986 15 6 0 -1.262754 7.089746 3.487164 16 6 0 -1.428024 7.895489 5.824424 17 6 0 -2.170549 7.374872 8.072376 18 6 0 -0.877248 7.027814 7.795488 19 6 0 2.820836 4.525223 11.312934 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209541 6.270318 10.078509 22 6 0 0.686235 5.659446 10.933966 23 6 0 1.889847 5.153195 10.432463 24 6 0 2.181539 5.265134 9.070331 25 6 0 1.275829 5.875750 8.223200 26 6 0 0.192925 9.629565 2.812041 27 6 0 1.221439 9.171287 1.995198 28 6 0 1.317944 9.627581 0.693815 29 6 0 0.424519 10.533191 0.153492 30 6 0 -0.603796 11.000366 0.960242 31 6 0 -0.697583 10.542473 2.259116 32 1 0 4.028972 12.289550 4.958800 33 1 0 0.036836 12.824721 3.947812 34 1 0 0.991243 7.853611 5.328402 35 1 0 -2.085156 8.975303 4.125424 36 1 0 -2.727362 7.232286 8.982122 37 1 0 -1.127890 6.671771 10.482417 38 1 0 0.464227 5.577292 11.987855 39 1 0 3.110956 4.872866 8.683925 40 1 0 1.495129 5.957175 7.169199 41 1 0 1.937584 8.464202 2.381884 42 1 0 0.535075 10.864584 -0.868050 43 1 0 -1.328201 11.713687 0.596324 44 1 0 -0.907543 10.831554 5.209664 45 1 0 0.199264 9.921141 6.243409 46 1 0 -0.412456 6.452162 3.721734 47 1 0 -2.178383 6.518446 3.627668 48 1 0 -1.197888 7.387578 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849844 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646899 4.215455 4.784679 0.000000 5 N 5.382694 3.401455 5.619261 3.012957 0.000000 6 N 6.202334 4.664807 5.723732 3.113662 1.348688 7 N 7.487690 4.498007 5.767586 4.819455 2.185705 8 N 2.551095 5.225496 7.390488 2.793355 4.523698 9 N 9.328335 12.568147 13.213955 9.002068 10.430060 10 C 7.364645 5.125924 5.781417 4.238088 2.077062 11 C 6.296853 3.287364 5.642221 4.142098 1.342544 12 C 3.966872 2.903665 5.893420 2.414954 1.442483 13 C 3.993451 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789325 2.437371 3.822639 15 C 3.752953 3.991118 5.463655 2.909703 5.033106 16 C 1.731130 4.206511 7.104325 2.955822 4.301273 17 C 1.711847 6.243681 9.474175 4.990559 5.951909 18 C 2.538372 6.275122 8.760425 4.097128 5.467301 19 C 8.171536 11.458349 12.307603 7.973748 9.425954 20 C 3.975418 7.546993 9.488116 4.770622 6.242808 21 C 4.688142 8.632123 10.857337 6.107834 7.267394 22 C 6.059573 9.846669 11.669040 6.984532 8.201446 23 C 6.748997 10.107722 11.256077 6.766580 8.246199 24 C 6.283995 9.205366 9.943797 5.591605 7.362075 25 C 4.971911 7.896397 8.987920 4.458373 6.311259 26 C 5.204200 2.363694 3.615463 2.349699 2.869735 27 C 6.352233 3.613440 2.343382 2.640545 3.661741 28 C 7.503111 4.066477 1.344111 4.021673 4.602898 29 C 7.741094 3.611711 2.347469 4.931022 4.929341 30 C 6.834064 2.344118 3.602760 4.781272 4.368000 31 C 5.531427 1.355745 4.055088 3.669419 3.334521 32 H 8.284233 6.171244 6.162970 4.913772 3.115271 33 H 6.208559 2.657362 5.895570 4.683286 2.125865 34 H 4.138292 4.753231 5.717136 0.972631 3.451874 35 H 2.844976 2.359892 6.090175 3.348693 4.011224 36 H 2.442324 7.132986 10.547714 6.047575 6.851542 37 H 4.410410 8.649682 11.382965 6.625014 7.512710 38 H 6.752955 10.705167 12.721567 8.011335 9.059691 39 H 7.106795 9.642326 9.786834 5.758052 7.679788 40 H 4.915239 7.283064 7.966362 3.581182 5.776435 41 H 6.501206 4.497480 2.583701 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889139 43 H 7.270197 2.557605 4.499306 5.745326 5.020151 44 H 3.696782 2.323871 6.411458 3.345484 2.051426 45 H 3.625100 3.890307 6.706606 2.569111 2.057796 46 H 4.223717 4.805385 5.409538 2.567570 5.213887 47 H 3.538272 4.576920 6.401256 3.903426 5.931437 48 H 4.648450 3.724795 4.678700 3.272049 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850554 6.688256 0.000000 9 N 9.807409 12.012482 7.606789 0.000000 10 C 1.318938 1.355924 6.152426 10.863503 0.000000 11 C 2.201354 1.318696 5.760592 11.720475 2.082982 12 C 2.440382 3.587347 3.289160 9.909909 3.468117 13 C 3.198078 4.419780 2.953779 9.960421 4.223937 14 C 4.643483 5.818235 2.463230 10.008116 5.715031 15 C 5.690865 6.889074 3.133057 10.287458 6.726613 16 C 4.972019 6.463536 1.301552 8.865629 6.189315 17 C 6.464010 8.097572 2.300816 7.744369 7.716428 18 C 5.741376 7.617616 1.376351 6.843714 7.045607 19 C 8.882917 11.095939 6.465033 1.159422 9.993397 20 C 6.221079 8.289310 2.455748 5.377765 7.516403 21 C 7.229896 9.255077 3.729632 4.819519 8.483087 22 C 7.972657 10.080311 4.867820 3.501363 9.181819 23 C 7.831310 10.037010 5.070819 2.586418 9.012313 24 C 6.911216 9.155800 4.228667 3.501534 8.108932 25 C 6.047586 8.245492 2.849234 4.820586 7.316594 26 C 3.620641 4.165662 4.409836 11.310035 4.258077 27 C 4.000014 4.543619 5.167238 11.523933 4.469553 28 C 4.962147 4.962521 6.509937 12.848229 5.123873 29 C 5.549437 5.068089 7.178517 13.908213 5.571906 30 C 5.279153 4.722383 6.658333 13.739683 5.397752 31 C 4.365620 4.258232 5.336281 12.502775 4.761120 32 H 2.094546 2.144705 6.883431 10.892621 1.077444 33 H 3.224353 2.147027 6.088851 12.467528 3.140560 34 H 3.498015 5.418125 1.960799 8.143182 4.745424 35 H 5.063222 5.866524 3.314886 10.914362 6.005704 36 H 7.351631 8.954610 3.340567 7.705718 8.582446 37 H 7.625953 9.512539 4.075951 5.620156 8.859074 38 H 8.842402 10.900104 5.825734 3.483232 10.019413 39 H 7.088680 9.347332 4.861778 3.484066 8.221100 40 H 5.504970 7.690659 2.492035 5.631935 6.768357 41 H 3.954040 4.919496 4.919189 10.748866 4.542405 42 H 6.460772 5.753890 8.246988 14.916045 6.337632 43 H 6.034423 5.190946 7.413506 14.629547 6.056141 44 H 3.283843 3.899636 3.763571 10.633539 4.107116 45 H 2.618756 4.195402 2.695800 8.930725 3.814721 46 H 5.622637 7.074986 2.924577 9.531933 6.711244 47 H 6.651825 7.841353 3.442854 10.486486 7.718125 48 H 5.879547 6.795513 4.132771 11.228129 6.760836 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439427 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866897 3.896907 2.549993 1.529058 0.000000 16 C 5.365662 2.892119 2.503784 1.499654 2.477765 17 C 7.054107 4.644530 4.772174 3.903883 4.682901 18 C 6.703042 4.263532 4.238301 3.656494 4.325981 19 C 10.730330 8.835811 8.880960 8.881366 9.192125 20 C 7.544458 5.242675 5.249701 4.912690 5.438170 21 C 8.531539 6.310130 6.508846 6.131030 6.725069 22 C 9.485613 7.381222 7.567782 7.321301 7.829379 23 C 9.563994 7.548532 7.584861 7.508279 7.869327 24 C 8.698230 6.686562 6.541152 6.558201 6.809120 25 C 7.652431 5.486404 5.286967 5.200040 5.508923 26 C 3.289892 2.527690 1.516852 2.516200 3.004242 27 C 4.023270 3.635920 2.525856 3.555030 3.567910 28 C 4.603733 4.771058 3.793516 4.696175 4.572023 29 C 4.615157 5.106178 4.334281 5.072601 5.081100 30 C 3.981996 4.383985 3.832053 4.406837 4.702394 31 C 3.266115 3.081879 2.546893 3.134103 3.707943 32 H 3.123194 4.454180 5.118829 6.635762 7.563467 33 H 1.077242 2.824330 3.702732 4.709140 5.898395 34 H 4.705309 2.636690 1.919509 2.479207 3.009011 35 H 4.634239 2.753524 2.157469 1.089601 2.153845 36 H 7.918663 5.584707 5.821911 4.936883 5.688582 37 H 8.707945 6.489818 6.815566 6.306846 7.009027 38 H 10.312009 8.254068 8.534780 8.253633 8.805211 39 H 9.001503 7.130675 6.869686 7.025293 7.144944 40 H 7.109816 4.979554 4.552094 4.566373 4.737723 41 H 4.532047 3.894881 2.722456 3.780314 3.654167 42 H 5.438541 6.153182 5.413634 6.115880 6.037340 43 H 4.437169 5.042142 4.676266 5.095442 5.453628 44 H 2.639065 1.086283 2.183297 2.663829 4.134526 45 H 3.272352 1.087347 2.157234 2.846548 4.213215 46 H 6.183944 4.175127 2.772162 2.157894 1.088367 47 H 6.752513 4.686126 3.498495 2.163429 1.088349 48 H 5.818479 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195447 4.257305 1.426996 2.791349 24 C 5.521198 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191992 5.722685 10.257943 6.734672 27 C 4.828072 7.187821 6.530110 10.533954 7.362845 28 C 6.071542 8.466843 7.874733 11.876801 8.739048 29 C 6.522949 8.911682 8.507784 12.898495 9.517752 30 C 5.829226 8.135193 7.910534 12.682027 9.047035 31 C 4.500165 6.782132 6.560223 11.426206 7.714651 32 H 7.059453 8.501910 7.733283 10.105414 8.039378 33 H 5.474013 7.182300 7.017428 11.440164 8.010600 34 H 2.469948 4.213729 3.203079 7.088032 3.802407 35 H 2.117645 4.259942 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718417 2.721980 4.570542 2.155825 38 H 6.851463 5.050180 4.634599 2.667579 3.396647 39 H 6.157544 5.876081 4.619404 2.667717 3.397234 40 H 3.756369 4.032714 2.677065 4.580232 2.144417 41 H 4.847869 7.102470 6.268461 9.800986 6.920224 42 H 7.580138 9.971444 9.579789 13.920796 10.586201 43 H 6.474691 8.684826 8.601670 13.554860 9.808985 44 H 3.044553 4.662505 4.599548 9.535225 5.743950 45 H 2.631897 3.929964 3.455310 7.854212 4.314591 46 H 2.745155 4.782297 4.140396 8.473109 5.014338 47 H 2.699078 4.526472 4.395809 9.382347 5.560915 48 H 3.427887 5.713595 5.374942 10.150529 6.475026 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015489 9.053776 8.999348 7.884734 6.674163 27 C 8.706505 9.618786 9.369059 8.138631 7.046384 28 C 10.083496 11.000265 10.732588 9.483815 8.412469 29 C 10.820355 11.833871 11.693964 10.504740 9.356104 30 C 10.279668 11.387044 11.407481 10.316226 9.085441 31 C 8.923698 10.050469 10.126337 9.084729 7.825788 32 H 8.967027 9.530728 9.244696 8.346263 7.705383 33 H 8.978103 10.028421 10.214531 9.380155 8.252408 34 H 5.149001 6.027415 5.843900 4.703089 3.517496 35 H 6.802507 8.064227 8.377822 7.511468 6.139644 36 H 2.909788 4.235110 5.267326 5.289119 4.294379 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286211 9.086838 8.704990 7.418144 6.423314 42 H 11.894910 12.899763 12.734086 11.525454 10.396538 43 H 10.990609 12.148194 12.253387 11.212087 9.951468 44 H 6.708035 7.877719 8.206508 7.445281 6.197459 45 H 5.310708 6.356139 6.568070 5.796490 4.630739 46 H 6.362611 7.338379 7.212613 6.061793 4.842081 47 H 6.749166 7.894675 8.044851 7.085357 5.784769 48 H 7.780642 8.868289 8.852738 7.736762 6.467220 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138030 5.136998 5.711904 6.258423 6.254039 33 H 3.394608 4.308546 4.738295 4.449526 3.558688 34 H 3.181729 3.591588 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039020 36 H 7.234979 8.256504 9.528797 9.938564 9.113645 37 H 8.326330 9.154224 10.513593 11.135854 10.472976 38 H 10.034445 10.646284 12.028674 12.830225 12.335261 39 H 8.100624 8.172255 9.469110 10.584163 10.535697 40 H 5.845255 6.097188 7.445392 8.444304 8.269849 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899034 4.197837 5.176411 5.237202 4.263607 45 H 3.443740 4.433331 5.668828 6.124740 5.451742 46 H 3.360047 3.611672 4.716551 5.485224 5.324341 47 H 3.995925 4.610999 5.522546 5.912967 5.448128 48 H 2.664142 3.038843 3.795240 4.214884 3.949857 31 32 33 34 35 31 C 0.000000 32 H 5.716721 0.000000 33 H 2.932529 4.152789 0.000000 34 H 4.416178 5.389059 5.246795 0.000000 35 H 2.804369 7.004378 4.399138 3.488492 0.000000 36 H 7.763772 9.349390 8.016259 5.250118 5.199814 37 H 9.098911 9.416104 9.050770 5.696608 6.828908 38 H 10.984134 10.352267 10.832829 7.057457 8.936647 39 H 9.376971 8.350240 9.752588 4.963623 8.038004 40 H 7.066955 7.169741 7.724451 2.690521 5.584989 41 H 3.358331 5.064354 5.007904 3.154417 4.414022 42 H 3.376739 6.941903 5.223305 6.904351 5.947249 43 H 2.129389 6.932684 3.785524 6.532424 4.530592 44 H 2.972101 5.153432 2.541031 3.533784 2.451125 45 H 4.130979 4.682547 3.704987 2.395652 3.255618 46 H 4.353296 7.438529 6.392377 2.552608 3.054035 47 H 4.500944 8.579558 6.691696 3.836885 2.508506 48 H 3.199560 7.594913 5.775288 3.652352 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304105 4.943526 4.291544 0.000000 40 H 4.768860 4.285824 4.942320 2.465972 0.000000 41 H 8.175725 8.844692 10.138033 7.347803 5.422115 42 H 10.993770 12.213854 13.900891 11.566160 9.465819 43 H 9.610526 11.099364 13.062738 11.485305 9.182118 44 H 5.522492 6.719693 8.685211 7.982780 5.776865 45 H 4.826555 5.503538 7.206794 6.318160 4.271928 46 H 5.799919 6.801978 8.358393 6.287444 3.971008 47 H 5.429652 6.936471 8.818270 7.500051 5.133435 48 H 6.718189 8.072327 9.856947 7.990564 5.625208 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517373 0.000000 44 H 4.657836 6.246667 4.715720 0.000000 45 H 4.478370 7.181623 6.118492 1.767061 0.000000 46 H 3.371378 6.436878 6.187925 4.651679 4.332073 47 H 4.720077 6.816396 6.074734 4.766618 4.906490 48 H 3.315711 5.103964 4.705256 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633637346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235112488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000023 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000088 0.000005728 0.000002288 2 9 0.000002939 0.000004295 0.000002019 3 9 -0.000002782 -0.000002514 -0.000001306 4 8 -0.000000873 -0.000001403 -0.000000789 5 7 0.000004934 -0.000001258 0.000000098 6 7 0.000004681 -0.000003802 -0.000000882 7 7 0.000007650 -0.000003104 -0.000000327 8 7 -0.000001447 0.000001235 0.000000280 9 7 -0.000003630 -0.000007555 -0.000003336 10 6 0.000006220 -0.000004721 -0.000001099 11 6 0.000006348 -0.000001142 0.000000338 12 6 0.000003188 0.000000668 0.000000662 13 6 -0.000000022 0.000000689 0.000000392 14 6 -0.000001040 0.000003285 0.000001058 15 6 -0.000004156 0.000003436 0.000000801 16 6 -0.000000860 0.000003328 0.000001293 17 6 -0.000000279 0.000004110 0.000001529 18 6 -0.000001102 0.000001820 0.000000602 19 6 -0.000003268 -0.000005906 -0.000002716 20 6 -0.000001637 -0.000000264 -0.000000352 21 6 -0.000000906 0.000000026 -0.000000052 22 6 -0.000001469 -0.000001882 -0.000000835 23 6 -0.000002619 -0.000004069 -0.000001883 24 6 -0.000003407 -0.000004238 -0.000002092 25 6 -0.000002960 -0.000002361 -0.000001319 26 6 0.000000206 0.000000763 0.000000442 27 6 -0.000001227 -0.000000945 -0.000000536 28 6 -0.000001478 -0.000000685 -0.000000490 29 6 -0.000000033 0.000000944 0.000000389 30 6 0.000001353 0.000002782 0.000001226 31 6 0.000001319 0.000002807 0.000001163 32 1 0.000006673 -0.000006831 -0.000001849 33 1 0.000006945 0.000000998 0.000001170 34 1 -0.000001448 -0.000001235 -0.000000571 35 1 -0.000000119 0.000004819 0.000001835 36 1 0.000000123 0.000004955 0.000001918 37 1 0.000000192 0.000001563 0.000000642 38 1 -0.000000790 -0.000001698 -0.000000744 39 1 -0.000004490 -0.000005902 -0.000002839 40 1 -0.000003541 -0.000002552 -0.000001402 41 1 -0.000002351 -0.000002327 -0.000001177 42 1 -0.000000227 0.000001029 0.000000389 43 1 0.000002450 0.000004181 0.000001914 44 1 0.000004156 0.000002416 0.000001426 45 1 0.000003166 0.000000075 0.000000405 46 1 -0.000005094 0.000001778 0.000000098 47 1 -0.000005058 0.000005132 0.000001386 48 1 -0.000004318 0.000003530 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007650 RMS 0.000002833 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 0.000000044 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= -4.27D-11 DEPred=-2.46D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00178 0.00237 0.00318 0.00356 0.00688 Eigenvalues --- 0.00849 0.01122 0.01334 0.01682 0.01764 Eigenvalues --- 0.01829 0.01883 0.01939 0.02114 0.02123 Eigenvalues --- 0.02184 0.02192 0.02228 0.02235 0.02243 Eigenvalues --- 0.02248 0.02256 0.02264 0.02275 0.02282 Eigenvalues --- 0.02297 0.02309 0.02315 0.02323 0.02563 Eigenvalues --- 0.02621 0.02661 0.03827 0.04686 0.04825 Eigenvalues --- 0.04955 0.05117 0.05388 0.05460 0.05608 Eigenvalues --- 0.05697 0.05967 0.05977 0.06590 0.06898 Eigenvalues --- 0.07553 0.08329 0.08553 0.09612 0.12743 Eigenvalues --- 0.15460 0.15570 0.15716 0.15894 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16023 0.16068 0.16142 0.16378 0.16994 Eigenvalues --- 0.19103 0.19408 0.20539 0.22047 0.22242 Eigenvalues --- 0.22776 0.22918 0.23065 0.23603 0.23997 Eigenvalues --- 0.24159 0.24597 0.24954 0.24994 0.25102 Eigenvalues --- 0.25186 0.25605 0.25825 0.26158 0.26279 Eigenvalues --- 0.29445 0.30073 0.30424 0.31239 0.32627 Eigenvalues --- 0.33654 0.34254 0.34728 0.34952 0.35014 Eigenvalues --- 0.35078 0.35146 0.35353 0.35841 0.35949 Eigenvalues --- 0.35973 0.35993 0.36028 0.36071 0.36203 Eigenvalues --- 0.36404 0.36479 0.36575 0.37038 0.38520 Eigenvalues --- 0.39072 0.40191 0.41269 0.42266 0.42910 Eigenvalues --- 0.43185 0.43861 0.46105 0.46245 0.46866 Eigenvalues --- 0.47214 0.47557 0.47594 0.47930 0.48332 Eigenvalues --- 0.48847 0.49385 0.50209 0.52408 0.52676 Eigenvalues --- 0.53490 0.53990 0.54544 0.55874 0.60165 Eigenvalues --- 0.63765 0.67313 1.28621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.65140024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78315807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 -0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 -0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24438 0.00000 0.00000 -0.00000 -0.00000 1.24438 D6 -0.85038 -0.00000 0.00000 -0.00000 -0.00000 -0.85039 D7 -2.93370 0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 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=-1.289724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902638 8.103272 6.707131 2 9 0 -1.697540 11.031077 3.033325 3 9 0 2.321362 9.169067 -0.074003 4 8 0 1.177217 8.315200 4.492723 5 7 0 1.079596 11.286784 4.980639 6 7 0 2.365606 11.070316 5.324555 7 7 0 2.158137 13.025394 4.211686 8 7 0 -0.480595 7.326331 6.511788 9 7 0 3.577266 4.015166 12.028418 10 6 0 2.968225 12.140229 4.843168 11 6 0 0.976830 12.448665 4.315886 12 6 0 0.046934 10.313851 5.240963 13 6 0 0.063462 9.133608 4.239664 14 6 0 -1.258230 8.319407 4.395992 15 6 0 -1.262768 7.089758 3.487168 16 6 0 -1.428026 7.895497 5.824430 17 6 0 -2.170559 7.374851 8.072372 18 6 0 -0.877252 7.027810 7.795490 19 6 0 2.820841 4.525237 11.312939 20 6 0 0.069063 6.385242 8.712453 21 6 0 -0.209567 6.270269 10.078502 22 6 0 0.686211 5.659401 10.933960 23 6 0 1.889850 5.153204 10.432467 24 6 0 2.181566 5.265191 9.070344 25 6 0 1.275853 5.875801 8.223212 26 6 0 0.192922 9.629566 2.812042 27 6 0 1.221430 9.171279 1.995195 28 6 0 1.317932 9.627569 0.693811 29 6 0 0.424512 10.533184 0.153489 30 6 0 -0.603797 11.000367 0.960242 31 6 0 -0.697583 10.542478 2.259118 32 1 0 4.028994 12.289526 4.958784 33 1 0 0.036859 12.824725 3.947806 34 1 0 0.991238 7.853613 5.328403 35 1 0 -2.085158 8.975318 4.125434 36 1 0 -2.727377 7.232252 8.982114 37 1 0 -1.127937 6.671679 10.482404 38 1 0 0.464184 5.577210 11.987843 39 1 0 3.111003 4.872964 8.683945 40 1 0 1.495172 5.957262 7.169218 41 1 0 1.937572 8.464190 2.381880 42 1 0 0.535066 10.864574 -0.868054 43 1 0 -1.328199 11.713691 0.596325 44 1 0 -0.907530 10.831566 5.209664 45 1 0 0.199272 9.921148 6.243410 46 1 0 -0.412470 6.452172 3.721731 47 1 0 -2.178397 6.518459 3.627678 48 1 0 -1.197909 7.387591 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849861 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646905 4.215455 4.784678 0.000000 5 N 5.382723 3.401456 5.619262 3.012956 0.000000 6 N 6.202359 4.664808 5.723734 3.113660 1.348688 7 N 7.487721 4.498009 5.767585 4.819452 2.185705 8 N 2.551095 5.225496 7.390486 2.793354 4.523694 9 N 9.328336 12.568146 13.213954 9.002068 10.430051 10 C 7.364673 5.125926 5.781419 4.238085 2.077062 11 C 6.296885 3.287366 5.642220 4.142096 1.342544 12 C 3.966898 2.903665 5.893421 2.414955 1.442483 13 C 3.993461 2.856006 4.868993 1.405091 2.493539 14 C 2.844671 3.066433 5.789323 2.437371 3.822639 15 C 3.752939 3.991115 5.463648 2.909703 5.033105 16 C 1.731130 4.206515 7.104322 2.955822 4.301277 17 C 1.711847 6.243695 9.474175 4.990565 5.951936 18 C 2.538372 6.275128 8.760425 4.097131 5.467312 19 C 8.171537 11.458348 12.307603 7.973748 9.425947 20 C 3.975418 7.546997 9.488116 4.770625 6.242815 21 C 4.688142 8.632142 10.857348 6.107851 7.267433 22 C 6.059573 9.846685 11.669050 6.984546 8.201477 23 C 6.748998 10.107723 11.256077 6.766581 8.246196 24 C 6.283996 9.205352 9.943786 5.591591 7.362039 25 C 4.971913 7.896383 8.987907 4.458357 6.311223 26 C 5.204208 2.363694 3.615463 2.349699 2.869735 27 C 6.352236 3.613440 2.343382 2.640544 3.661741 28 C 7.503113 4.066477 1.344111 4.021672 4.602899 29 C 7.741099 3.611712 2.347469 4.931021 4.929343 30 C 6.834073 2.344119 3.602761 4.781272 4.368002 31 C 5.531439 1.355745 4.055088 3.669419 3.334522 32 H 8.284260 6.171246 6.162971 4.913768 3.115271 33 H 6.208593 2.657365 5.895569 4.683286 2.125866 34 H 4.138296 4.753230 5.717135 0.972631 3.451871 35 H 2.844978 2.359893 6.090174 3.348693 4.011224 36 H 2.442322 7.133002 10.547714 6.047582 6.851575 37 H 4.410409 8.649716 11.382985 6.625042 7.512778 38 H 6.752955 10.705191 12.721583 8.011356 9.059740 39 H 7.106797 9.642301 9.786812 5.758026 7.679726 40 H 4.915243 7.283036 7.966337 3.581144 5.776364 41 H 6.501206 4.497481 2.583701 2.248554 3.931501 42 H 8.765045 4.498112 2.587686 5.970728 5.889141 43 H 7.270208 2.557605 4.499306 5.745326 5.020153 44 H 3.696816 2.323870 6.411458 3.345486 2.051426 45 H 3.625128 3.890306 6.706608 2.569114 2.057796 46 H 4.223705 4.805381 5.409524 2.567568 5.213883 47 H 3.538246 4.576920 6.401250 3.903424 5.931437 48 H 4.648435 3.724789 4.678696 3.272054 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850548 6.688251 0.000000 9 N 9.807397 12.012470 7.606790 0.000000 10 C 1.318938 1.355924 6.152420 10.863489 0.000000 11 C 2.201354 1.318697 5.760589 11.720466 2.082982 12 C 2.440383 3.587346 3.289158 9.909905 3.468117 13 C 3.198077 4.419779 2.953777 9.960420 4.223936 14 C 4.643481 5.818234 2.463231 10.008118 5.715030 15 C 5.690864 6.889070 3.133064 10.287468 6.726611 16 C 4.972021 6.463540 1.301552 8.865630 6.189317 17 C 6.464036 8.097601 2.300816 7.744370 7.716456 18 C 5.741385 7.617628 1.376351 6.843715 7.045618 19 C 8.882907 11.095929 6.465034 1.159422 9.993386 20 C 6.221084 8.289316 2.455748 5.377766 7.516408 21 C 7.229936 9.255121 3.729635 4.819519 8.483131 22 C 7.972690 10.080347 4.867823 3.501363 9.181855 23 C 7.831304 10.037005 5.070820 2.586418 9.012307 24 C 6.911171 9.155756 4.228666 3.501534 8.108884 25 C 6.047542 8.245450 2.849232 4.820586 7.316548 26 C 3.620642 4.165661 4.409834 11.310034 4.258076 27 C 4.000015 4.543617 5.167236 11.523932 4.469553 28 C 4.962149 4.962519 6.509935 12.848228 5.123874 29 C 5.549440 5.068089 7.178516 13.908212 5.571908 30 C 5.279155 4.722383 6.658332 13.739681 5.397754 31 C 4.365621 4.258232 5.336280 12.502774 4.761121 32 H 2.094545 2.144705 6.883424 10.892604 1.077444 33 H 3.224353 2.147027 6.088850 12.467521 3.140560 34 H 3.498011 5.418121 1.960796 8.143182 4.745420 35 H 5.063221 5.866524 3.314885 10.914362 6.005704 36 H 7.351663 8.954648 3.340567 7.705720 8.582482 37 H 7.626026 9.512618 4.075956 5.620156 8.859152 38 H 8.842456 10.900163 5.825737 3.483232 10.019472 39 H 7.088603 9.347255 4.861775 3.484066 8.221015 40 H 5.504885 7.690579 2.492031 5.631934 6.768269 41 H 3.954041 4.919494 4.919186 10.748865 4.542405 42 H 6.460775 5.753891 8.246987 14.916044 6.337635 43 H 6.034426 5.190948 7.413505 14.629546 6.056143 44 H 3.283843 3.899636 3.763572 10.633537 4.107116 45 H 2.618757 4.195403 2.695797 8.930721 3.814722 46 H 5.622633 7.074979 2.924587 9.531948 6.711237 47 H 6.651823 7.841351 3.442858 10.486494 7.718123 48 H 5.879548 6.795510 4.132778 11.228141 6.760835 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439426 1.547852 0.000000 14 C 4.696028 2.528880 1.560202 0.000000 15 C 5.866895 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892123 2.503785 1.499654 2.477765 17 C 7.054136 4.644554 4.772183 3.903882 4.682890 18 C 6.703054 4.263543 4.238305 3.656495 4.325980 19 C 10.730323 8.835808 8.880960 8.881368 9.192134 20 C 7.544464 5.242681 5.249704 4.912691 5.438173 21 C 8.531580 6.310161 6.508863 6.131034 6.725064 22 C 9.485645 7.381246 7.567796 7.321305 7.829378 23 C 9.563991 7.548532 7.584862 7.508281 7.869335 24 C 8.698193 6.686538 6.541139 6.558201 6.809136 25 C 7.652395 5.486378 5.286952 5.200039 5.508939 26 C 3.289890 2.527690 1.516852 2.516199 3.004239 27 C 4.023269 3.635920 2.525856 3.555028 3.567905 28 C 4.603732 4.771059 3.793516 4.696173 4.572017 29 C 4.615156 5.106179 4.334281 5.072599 5.081093 30 C 3.981996 4.383985 3.832053 4.406837 4.702389 31 C 3.266115 3.081879 2.546893 3.134103 3.707939 32 H 3.123195 4.454180 5.118828 6.635760 7.563464 33 H 1.077242 2.824330 3.702733 4.709141 5.898395 34 H 4.705306 2.636689 1.919508 2.479206 3.009013 35 H 4.634240 2.753523 2.157468 1.089601 2.153844 36 H 7.918699 5.584735 5.821921 4.936882 5.688569 37 H 8.708017 6.489873 6.815595 6.306853 7.009016 38 H 10.312062 8.254106 8.534801 8.253639 8.805205 39 H 9.001438 7.130631 6.869661 7.025291 7.144966 40 H 7.109746 4.979501 4.552061 4.566370 4.737749 41 H 4.532046 3.894882 2.722456 3.780312 3.654161 42 H 5.438541 6.153182 5.413634 6.115878 6.037333 43 H 4.437170 5.042143 4.676266 5.095442 5.453624 44 H 2.639065 1.086283 2.183298 2.663831 4.134527 45 H 3.272352 1.087347 2.157235 2.846548 4.213217 46 H 6.183939 4.175126 2.772159 2.157894 1.088367 47 H 6.752512 4.686127 3.498494 2.163429 1.088348 48 H 5.818476 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014988 2.496361 3.708415 1.398908 22 C 5.964682 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195449 4.257306 1.426996 2.791349 24 C 5.521198 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191999 5.722689 10.257943 6.734674 27 C 4.828071 7.187824 6.530111 10.533953 7.362846 28 C 6.071541 8.466845 7.874734 11.876801 8.739049 29 C 6.522948 8.911687 8.507786 12.898494 9.517754 30 C 5.829227 8.135202 7.910538 12.682027 9.047038 31 C 4.500167 6.782142 6.560228 11.426206 7.714655 32 H 7.059455 8.501937 7.733293 10.105400 8.039382 33 H 5.474019 7.182330 7.017442 11.440159 8.010608 34 H 2.469947 4.213733 3.203081 7.088033 3.802409 35 H 2.117645 4.259942 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825403 2.718413 2.721981 4.570542 2.155826 38 H 6.851465 5.050178 4.634599 2.667579 3.396648 39 H 6.157542 5.876084 4.619404 2.667718 3.397234 40 H 3.756367 4.032719 2.677067 4.580232 2.144418 41 H 4.847866 7.102471 6.268460 9.800986 6.920224 42 H 7.580137 9.971448 9.579791 13.920796 10.586203 43 H 6.474693 8.684836 8.601675 13.554860 9.808988 44 H 3.044561 4.662534 4.599562 9.535225 5.743959 45 H 2.631901 3.929991 3.455323 7.854209 4.314598 46 H 2.745156 4.782289 4.140398 8.473123 5.014345 47 H 2.699075 4.526452 4.395802 9.382353 5.560913 48 H 3.427887 5.713586 5.374942 10.150541 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015505 9.053789 8.999348 7.884721 6.674149 27 C 8.706518 9.618797 9.369059 8.138619 7.046370 28 C 10.083509 11.000276 10.732588 9.483803 8.412456 29 C 10.820369 11.833884 11.693964 10.504727 9.356091 30 C 10.279685 11.387058 11.407482 10.316213 9.085428 31 C 8.923716 10.050483 10.126338 9.084716 7.825774 32 H 8.967072 9.530765 9.244687 8.346209 7.705333 33 H 8.978143 10.028453 10.214531 9.380124 8.252378 34 H 5.149015 6.027427 5.843902 4.703077 3.517480 35 H 6.802511 8.064231 8.377823 7.511466 6.139641 36 H 2.909785 4.235109 5.267329 5.289124 4.294385 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286223 9.086848 8.704990 7.418132 6.423301 42 H 11.894924 12.899775 12.734087 11.525442 10.396525 43 H 10.990626 12.148209 12.253388 11.212074 9.951455 44 H 6.708068 7.877745 8.206510 7.445260 6.197438 45 H 5.310744 6.356167 6.568070 5.796463 4.630710 46 H 6.362610 7.338381 7.212626 6.061815 4.842104 47 H 6.749150 7.894664 8.044856 7.085377 5.784789 48 H 7.780641 8.868290 8.852748 7.736779 6.467235 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138029 5.136997 5.711905 6.258425 6.254040 33 H 3.394607 4.308545 4.738294 4.449525 3.558688 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234988 8.256508 9.528800 9.938570 9.113655 37 H 8.326358 9.154247 10.513616 11.135880 10.473006 38 H 10.034466 10.646302 12.028693 12.830245 12.335283 39 H 8.100600 8.172232 9.469087 10.584140 10.535673 40 H 5.845225 6.097159 7.445365 8.444278 8.269822 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899033 4.197837 5.176410 5.237201 4.263606 45 H 3.443740 4.433332 5.668830 6.124741 5.451743 46 H 3.360039 3.611661 4.716539 5.485212 5.324332 47 H 3.995923 4.610995 5.522541 5.912964 5.448126 48 H 2.664141 3.038841 3.795236 4.214878 3.949850 31 32 33 34 35 31 C 0.000000 32 H 5.716721 0.000000 33 H 2.932529 4.152789 0.000000 34 H 4.416177 5.389055 5.246794 0.000000 35 H 2.804370 7.004377 4.399140 3.488491 0.000000 36 H 7.763783 9.349425 8.016296 5.250123 5.199814 37 H 9.098942 9.416185 9.050840 5.696631 6.828917 38 H 10.984156 10.352330 10.832879 7.057474 8.936652 39 H 9.376946 8.350146 9.752532 4.963601 8.037999 40 H 7.066927 7.169647 7.724391 2.690482 5.584984 41 H 3.358331 5.064353 5.007903 3.154417 4.414021 42 H 3.376739 6.941906 5.223304 6.904350 5.947249 43 H 2.129389 6.932687 3.785525 6.532423 4.530594 44 H 2.972100 5.153432 2.541031 3.533784 2.451126 45 H 4.130979 4.682548 3.704988 2.395652 3.255616 46 H 4.353289 7.438521 6.392373 2.552611 3.054035 47 H 4.500943 8.579554 6.691698 3.836884 2.508507 48 H 3.199555 7.594912 5.775286 3.652358 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263476 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304112 4.943526 4.291545 0.000000 40 H 4.768868 4.285825 4.942320 2.465971 0.000000 41 H 8.175726 8.844712 10.138049 7.347780 5.422085 42 H 10.993775 12.213879 13.900911 11.566137 9.465794 43 H 9.610538 11.099395 13.062761 11.485281 9.182092 44 H 5.522525 6.719750 8.685250 7.982743 5.776822 45 H 4.826586 5.503600 7.206836 6.318113 4.271869 46 H 5.799909 6.801969 8.358390 6.287474 3.971045 47 H 5.429627 6.936441 8.818250 7.500083 5.133473 48 H 6.718176 8.072320 9.856945 7.990587 5.625233 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246665 4.715719 0.000000 45 H 4.478372 7.181624 6.118492 1.767061 0.000000 46 H 3.371366 6.436866 6.187916 4.651680 4.332076 47 H 4.720072 6.816392 6.074732 4.766621 4.906490 48 H 3.315712 5.103957 4.705249 4.427658 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628937436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6230412647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000018 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2859. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000120 0.000005824 0.000002226 2 9 0.000002922 0.000004393 0.000002029 3 9 -0.000002803 -0.000002479 -0.000001314 4 8 -0.000001137 -0.000001347 -0.000000534 5 7 0.000004757 -0.000001227 0.000000063 6 7 0.000004749 -0.000003831 -0.000000862 7 7 0.000007373 -0.000003154 -0.000000313 8 7 -0.000001510 0.000001317 0.000000403 9 7 -0.000003664 -0.000007537 -0.000003357 10 6 0.000006312 -0.000004805 -0.000001128 11 6 0.000006605 -0.000000868 0.000000352 12 6 0.000003160 0.000000493 0.000000579 13 6 0.000000335 0.000000896 0.000000260 14 6 -0.000001137 0.000003246 0.000001162 15 6 -0.000004116 0.000003391 0.000000858 16 6 -0.000001013 0.000003086 0.000001074 17 6 -0.000000138 0.000004094 0.000001553 18 6 -0.000001115 0.000001655 0.000000572 19 6 -0.000003245 -0.000005941 -0.000002702 20 6 -0.000001667 -0.000000165 -0.000000290 21 6 -0.000000801 -0.000000042 -0.000000154 22 6 -0.000001336 -0.000001849 -0.000000943 23 6 -0.000002745 -0.000003987 -0.000001877 24 6 -0.000003545 -0.000004277 -0.000002055 25 6 -0.000002943 -0.000002385 -0.000001218 26 6 0.000000146 0.000000909 0.000000263 27 6 -0.000001335 -0.000000865 -0.000000464 28 6 -0.000001423 -0.000000795 -0.000000443 29 6 -0.000000089 0.000001037 0.000000371 30 6 0.000001366 0.000002737 0.000001264 31 6 0.000001511 0.000002545 0.000001168 32 1 0.000006688 -0.000006784 -0.000001830 33 1 0.000007001 0.000000851 0.000001197 34 1 -0.000001301 -0.000001189 -0.000000658 35 1 -0.000000136 0.000004824 0.000001873 36 1 0.000000152 0.000004960 0.000001956 37 1 0.000000174 0.000001658 0.000000665 38 1 -0.000000759 -0.000001681 -0.000000757 39 1 -0.000004493 -0.000005926 -0.000002829 40 1 -0.000003565 -0.000002569 -0.000001418 41 1 -0.000002350 -0.000002294 -0.000001184 42 1 -0.000000211 0.000001034 0.000000374 43 1 0.000002427 0.000004199 0.000001912 44 1 0.000004128 0.000002344 0.000001421 45 1 0.000003214 0.000000070 0.000000404 46 1 -0.000005160 0.000001795 0.000000076 47 1 -0.000005092 0.000005101 0.000001379 48 1 -0.000004312 0.000003540 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007537 RMS 0.000002834 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 0.000000042 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 DE= -3.14D-11 DEPred=-1.29D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00238 0.00291 0.00349 0.00694 Eigenvalues --- 0.00843 0.01120 0.01331 0.01683 0.01764 Eigenvalues --- 0.01831 0.01884 0.01939 0.02114 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02235 0.02242 Eigenvalues --- 0.02249 0.02256 0.02264 0.02275 0.02282 Eigenvalues --- 0.02297 0.02310 0.02315 0.02323 0.02562 Eigenvalues --- 0.02607 0.02665 0.03822 0.04685 0.04828 Eigenvalues --- 0.04965 0.05118 0.05393 0.05454 0.05607 Eigenvalues --- 0.05696 0.05957 0.05988 0.06578 0.06909 Eigenvalues --- 0.07545 0.08311 0.08546 0.09610 0.12730 Eigenvalues --- 0.15371 0.15562 0.15700 0.15896 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16020 0.16069 0.16143 0.16369 0.17009 Eigenvalues --- 0.19117 0.19401 0.20506 0.22048 0.22257 Eigenvalues --- 0.22758 0.22925 0.23073 0.23599 0.24005 Eigenvalues --- 0.24170 0.24601 0.24952 0.24993 0.25104 Eigenvalues --- 0.25190 0.25617 0.25813 0.26158 0.26278 Eigenvalues --- 0.29439 0.30062 0.30417 0.31252 0.32627 Eigenvalues --- 0.33644 0.34238 0.34729 0.34952 0.35013 Eigenvalues --- 0.35076 0.35141 0.35349 0.35840 0.35949 Eigenvalues --- 0.35972 0.35994 0.36029 0.36072 0.36196 Eigenvalues --- 0.36406 0.36481 0.36583 0.37048 0.38549 Eigenvalues --- 0.39074 0.40132 0.41259 0.42269 0.42914 Eigenvalues --- 0.43168 0.43848 0.46108 0.46261 0.46857 Eigenvalues --- 0.47198 0.47539 0.47594 0.47929 0.48313 Eigenvalues --- 0.48848 0.49362 0.50210 0.52391 0.52699 Eigenvalues --- 0.53481 0.53980 0.54528 0.55897 0.60175 Eigenvalues --- 0.63764 0.67365 1.28618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.01658396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03703938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 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 0.000241 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.845014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103300 6.707137 2 9 0 -1.697551 11.031061 3.033314 3 9 0 2.321386 9.169087 -0.073992 4 8 0 1.177222 8.315209 4.492729 5 7 0 1.079576 11.286792 4.980644 6 7 0 2.365584 11.070337 5.324576 7 7 0 2.158109 13.025409 4.211698 8 7 0 -0.480595 7.326318 6.511781 9 7 0 3.577255 4.015132 12.028404 10 6 0 2.968198 12.140253 4.843192 11 6 0 0.976806 12.448669 4.315887 12 6 0 0.046920 10.313851 5.240962 13 6 0 0.063462 9.133608 4.239663 14 6 0 -1.258225 8.319396 4.395987 15 6 0 -1.262748 7.089745 3.487166 16 6 0 -1.428023 7.895491 5.824425 17 6 0 -2.170544 7.374881 8.072379 18 6 0 -0.877246 7.027817 7.795490 19 6 0 2.820834 4.525211 11.312928 20 6 0 0.069067 6.385242 8.712450 21 6 0 -0.209533 6.270329 10.078511 22 6 0 0.686242 5.659453 10.933966 23 6 0 1.889846 5.153187 10.432459 24 6 0 2.181532 5.265116 9.070324 25 6 0 1.275823 5.875736 8.223195 26 6 0 0.192925 9.629566 2.812041 27 6 0 1.221442 9.171289 1.995201 28 6 0 1.317947 9.627580 0.693817 29 6 0 0.424521 10.533186 0.153490 30 6 0 -0.603797 11.000360 0.960237 31 6 0 -0.697585 10.542469 2.259112 32 1 0 4.028964 12.289562 4.958819 33 1 0 0.036835 12.824718 3.947795 34 1 0 0.991243 7.853617 5.328406 35 1 0 -2.085156 8.975301 4.125422 36 1 0 -2.727356 7.232298 8.982127 37 1 0 -1.127875 6.671793 10.482422 38 1 0 0.464239 5.577307 11.987857 39 1 0 3.110943 4.872836 8.683915 40 1 0 1.495117 5.957153 7.169192 41 1 0 1.937589 8.464207 2.381890 42 1 0 0.535077 10.864577 -0.868053 43 1 0 -1.328204 11.713677 0.596316 44 1 0 -0.907549 10.831558 5.209658 45 1 0 0.199255 9.921148 6.243409 46 1 0 -0.412449 6.452164 3.721738 47 1 0 -2.178375 6.518441 3.627671 48 1 0 -1.197882 7.387575 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849841 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646897 4.215456 4.784679 0.000000 5 N 5.382686 3.401459 5.619262 3.012955 0.000000 6 N 6.202321 4.664814 5.723744 3.113663 1.348688 7 N 7.487683 4.498013 5.767583 4.819450 2.185704 8 N 2.551095 5.225499 7.390487 2.793356 4.523701 9 N 9.328335 12.568154 13.213949 9.002068 10.430070 10 C 7.364634 5.125932 5.781426 4.238087 2.077062 11 C 6.296848 3.287368 5.642214 4.142093 1.342544 12 C 3.966864 2.903666 5.893421 2.414954 1.442483 13 C 3.993448 2.856007 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789326 2.437372 3.822639 15 C 3.752958 3.991117 5.463655 2.909704 5.033106 16 C 1.731130 4.206512 7.104324 2.955821 4.301271 17 C 1.711847 6.243681 9.474174 4.990556 5.951903 18 C 2.538372 6.275124 8.760423 4.097126 5.467300 19 C 8.171536 11.458355 12.307598 7.973748 9.425962 20 C 3.975418 7.546997 9.488113 4.770621 6.242811 21 C 4.688143 8.632124 10.857332 6.107829 7.267389 22 C 6.059573 9.846672 11.669034 6.984528 8.201444 23 C 6.748997 10.107728 11.256073 6.766580 8.246206 24 C 6.283994 9.205374 9.943795 5.591608 7.362090 25 C 4.971910 7.896404 8.987918 4.458377 6.311274 26 C 5.204198 2.363694 3.615463 2.349699 2.869736 27 C 6.352232 3.613441 2.343382 2.640545 3.661742 28 C 7.503110 4.066477 1.344111 4.021673 4.602900 29 C 7.741093 3.611711 2.347469 4.931022 4.929345 30 C 6.834063 2.344118 3.602760 4.781272 4.368004 31 C 5.531425 1.355745 4.055088 3.669419 3.334525 32 H 8.284221 6.171253 6.162984 4.913771 3.115271 33 H 6.208557 2.657362 5.895555 4.683279 2.125865 34 H 4.138289 4.753231 5.717135 0.972631 3.451873 35 H 2.844976 2.359892 6.090176 3.348693 4.011224 36 H 2.442324 7.132985 10.547712 6.047572 6.851534 37 H 4.410411 8.649679 11.382958 6.625006 7.512696 38 H 6.752956 10.705167 12.721559 8.011329 9.059684 39 H 7.106794 9.642336 9.786833 5.758059 7.679810 40 H 4.915238 7.283074 7.966364 3.581193 5.776458 41 H 6.501205 4.497481 2.583701 2.248555 3.931500 42 H 8.765040 4.498112 2.587686 5.970729 5.889143 43 H 7.270196 2.557605 4.499306 5.745327 5.020156 44 H 3.696776 2.323871 6.411457 3.345485 2.051426 45 H 3.625088 3.890307 6.706608 2.569112 2.057795 46 H 4.223722 4.805384 5.409537 2.567571 5.213886 47 H 3.538279 4.576919 6.401256 3.903426 5.931437 48 H 4.648454 3.724793 4.678700 3.272051 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850554 6.688257 0.000000 9 N 9.807414 12.012492 7.606789 0.000000 10 C 1.318938 1.355924 6.152426 10.863509 0.000000 11 C 2.201354 1.318696 5.760595 11.720487 2.082982 12 C 2.440383 3.587346 3.289165 9.909919 3.468117 13 C 3.198081 4.419779 2.953780 9.960423 4.223938 14 C 4.643484 5.818235 2.463230 10.008115 5.715032 15 C 5.690868 6.889073 3.133054 10.287450 6.726615 16 C 4.972016 6.463535 1.301552 8.865628 6.189312 17 C 6.463998 8.097566 2.300816 7.744369 7.716418 18 C 5.741370 7.617615 1.376351 6.843713 7.045602 19 C 8.882921 11.095947 6.465032 1.159422 9.993401 20 C 6.221076 8.289311 2.455748 5.377765 7.516400 21 C 7.229882 9.255070 3.729631 4.819519 8.483074 22 C 7.972647 10.080307 4.867820 3.501363 9.181810 23 C 7.831312 10.037017 5.070819 2.586418 9.012316 24 C 6.911230 9.155815 4.228666 3.501534 8.108946 25 C 6.047599 8.245506 2.849234 4.820586 7.316607 26 C 3.620649 4.165662 4.409836 11.310036 4.258083 27 C 4.000023 4.543617 5.167238 11.523931 4.469560 28 C 4.962159 4.962520 6.509936 12.848226 5.123882 29 C 5.549450 5.068092 7.178517 13.908212 5.571918 30 C 5.279165 4.722388 6.658334 13.739685 5.397763 31 C 4.365629 4.258236 5.336282 12.502778 4.761129 32 H 2.094546 2.144705 6.883430 10.892624 1.077444 33 H 3.224353 2.147027 6.088856 12.467543 3.140560 34 H 3.498016 5.418122 1.960798 8.143182 4.745423 35 H 5.063224 5.866525 3.314886 10.914362 6.005706 36 H 7.351616 8.954602 3.340567 7.705718 8.582433 37 H 7.625930 9.512524 4.075949 5.620156 8.859051 38 H 8.842386 10.900095 5.825733 3.483232 10.019397 39 H 7.088704 9.347356 4.861778 3.484065 8.221124 40 H 5.504995 7.690682 2.492035 5.631935 6.768381 41 H 3.954048 4.919491 4.919188 10.748861 4.542409 42 H 6.460785 5.753894 8.246988 14.916043 6.337645 43 H 6.034434 5.190954 7.413507 14.629551 6.056153 44 H 3.283843 3.899637 3.763578 10.633552 4.107116 45 H 2.618754 4.195402 2.695805 8.930738 3.814719 46 H 5.622640 7.074983 2.924573 9.531923 6.711244 47 H 6.651827 7.841353 3.442849 10.486475 7.718127 48 H 5.879553 6.795513 4.132768 11.228121 6.760840 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866895 3.896907 2.549993 1.529058 0.000000 16 C 5.365661 2.892118 2.503783 1.499654 2.477765 17 C 7.054104 4.644525 4.772172 3.903883 4.682903 18 C 6.703043 4.263533 4.238301 3.656494 4.325980 19 C 10.730341 8.835820 8.880963 8.881365 9.192117 20 C 7.544462 5.242679 5.249702 4.912689 5.438166 21 C 8.531537 6.310128 6.508843 6.131029 6.725067 22 C 9.485613 7.381223 7.567781 7.321300 7.829376 23 C 9.564003 7.548541 7.584863 7.508277 7.869320 24 C 8.698246 6.686577 6.541157 6.558200 6.809111 25 C 7.652446 5.486418 5.286973 5.200039 5.508914 26 C 3.289888 2.527690 1.516852 2.516200 3.004242 27 C 4.023264 3.635920 2.525856 3.555030 3.567911 28 C 4.603728 4.771059 3.793516 4.696176 4.572023 29 C 4.615153 5.106179 4.334281 5.072601 5.081099 30 C 3.981996 4.383986 3.832053 4.406837 4.702393 31 C 3.266115 3.081879 2.546893 3.134103 3.707942 32 H 3.123194 4.454180 5.118831 6.635764 7.563470 33 H 1.077242 2.824330 3.702727 4.709138 5.898391 34 H 4.705307 2.636692 1.919509 2.479206 3.009010 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918659 5.584702 5.821908 4.936883 5.688585 37 H 8.707935 6.489810 6.815560 6.306844 7.009028 38 H 10.312006 8.254066 8.534777 8.253632 8.805209 39 H 9.001525 7.130694 6.869694 7.025293 7.144932 40 H 7.109837 4.979575 4.552103 4.566372 4.737710 41 H 4.532040 3.894881 2.722456 3.780315 3.654167 42 H 5.438538 6.153182 5.413634 6.115880 6.037339 43 H 4.437171 5.042143 4.676266 5.095442 5.453627 44 H 2.639067 1.086283 2.183297 2.663830 4.134526 45 H 3.272353 1.087347 2.157234 2.846546 4.213214 46 H 6.183940 4.175127 2.772161 2.157894 1.088367 47 H 6.752512 4.686126 3.498495 2.163429 1.088349 48 H 5.818476 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714140 3.014990 2.496360 3.708415 1.398908 22 C 5.964679 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195447 4.257304 1.426996 2.791349 24 C 5.521198 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257944 6.734672 27 C 4.828072 7.187820 6.530108 10.533951 7.362844 28 C 6.071542 8.466842 7.874731 11.876799 8.739046 29 C 6.522949 8.911682 8.507783 12.898494 9.517751 30 C 5.829226 8.135193 7.910534 12.682029 9.047036 31 C 4.500165 6.782131 6.560224 11.426209 7.714653 32 H 7.059450 8.501897 7.733276 10.105415 8.039373 33 H 5.474014 7.182301 7.017433 11.440177 8.010607 34 H 2.469947 4.213725 3.203077 7.088032 3.802406 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718418 2.721980 4.570542 2.155825 38 H 6.851462 5.050181 4.634599 2.667579 3.396647 39 H 6.157543 5.876080 4.619404 2.667717 3.397234 40 H 3.756368 4.032713 2.677065 4.580232 2.144417 41 H 4.847868 7.102469 6.268459 9.800982 6.920222 42 H 7.580138 9.971444 9.579789 13.920795 10.586200 43 H 6.474691 8.684826 8.601671 13.554863 9.808986 44 H 3.044555 4.662504 4.599553 9.535238 5.743958 45 H 2.631894 3.929956 3.455311 7.854224 4.314596 46 H 2.745155 4.782299 4.140394 8.473100 5.014334 47 H 2.699078 4.526476 4.395806 9.382336 5.560910 48 H 3.427888 5.713597 5.374940 10.150522 6.475023 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015487 9.053774 8.999348 7.884738 6.674167 27 C 8.706501 9.618781 9.369057 8.138632 7.046385 28 C 10.083492 11.000261 10.732586 9.483815 8.412470 29 C 10.820352 11.833869 11.693963 10.504741 9.356105 30 C 10.279667 11.387043 11.407483 10.316230 9.085445 31 C 8.923697 10.050469 10.126340 9.084734 7.825793 32 H 8.967010 9.530714 9.244695 8.346276 7.705394 33 H 8.978106 10.028427 10.214543 9.380172 8.252424 34 H 5.148996 6.027412 5.843900 4.703093 3.517500 35 H 6.802507 8.064227 8.377822 7.511468 6.139644 36 H 2.909790 4.235111 5.267326 5.289118 4.294378 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286206 9.086832 8.704987 7.418143 6.423315 42 H 11.894907 12.899760 12.734085 11.525455 10.396539 43 H 10.990608 12.148194 12.253390 11.212092 9.951472 44 H 6.708037 7.877725 8.206519 7.445297 6.197475 45 H 5.310705 6.356141 6.568081 5.796508 4.630757 46 H 6.362609 7.338374 7.212605 6.061781 4.842070 47 H 6.749165 7.894672 8.044842 7.085343 5.784756 48 H 7.780641 8.868285 8.852731 7.736754 6.467212 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138038 5.137007 5.711918 6.258439 6.254053 33 H 3.394598 4.308533 4.738281 4.449513 3.558678 34 H 3.181729 3.591588 4.973237 5.855000 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039020 36 H 7.234978 8.256503 9.528795 9.938563 9.113645 37 H 8.326324 9.154217 10.513587 11.135849 10.472973 38 H 10.034441 10.646279 12.028669 12.830221 12.335259 39 H 8.100630 8.172258 9.469112 10.584167 10.535703 40 H 5.845262 6.097193 7.445395 8.444308 8.269855 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237201 4.263606 45 H 3.443740 4.433332 5.668829 6.124741 5.451743 46 H 3.360046 3.611671 4.716550 5.485222 5.324339 47 H 3.995925 4.610999 5.522546 5.912967 5.448128 48 H 2.664142 3.038844 3.795241 4.214883 3.949855 31 32 33 34 35 31 C 0.000000 32 H 5.716731 0.000000 33 H 2.932521 4.152789 0.000000 34 H 4.416178 5.389058 5.246792 0.000000 35 H 2.804369 7.004380 4.399137 3.488492 0.000000 36 H 7.763771 9.349374 8.016260 5.250114 5.199814 37 H 9.098907 9.416077 9.050767 5.696600 6.828908 38 H 10.984132 10.352246 10.832832 7.057451 8.936647 39 H 9.376978 8.350265 9.752610 4.963630 8.038004 40 H 7.066962 7.169765 7.724470 2.690532 5.584989 41 H 3.358331 5.064361 5.007891 3.154417 4.414023 42 H 3.376739 6.941921 5.223292 6.904351 5.947250 43 H 2.129389 6.932699 3.785518 6.532424 4.530593 44 H 2.972100 5.153432 2.541033 3.533786 2.451125 45 H 4.130979 4.682545 3.704989 2.395655 3.255615 46 H 4.353295 7.438530 6.392371 2.552606 3.054035 47 H 4.500944 8.579560 6.691693 3.836883 2.508506 48 H 3.199559 7.594919 5.775282 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263491 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304104 4.943526 4.291545 0.000000 40 H 4.768858 4.285824 4.942320 2.465973 0.000000 41 H 8.175723 8.844684 10.138026 7.347804 5.422119 42 H 10.993770 12.213849 13.900887 11.566163 9.465822 43 H 9.610526 11.099361 13.062737 11.485311 9.182124 44 H 5.522490 6.719689 8.685214 7.982800 5.776885 45 H 4.826546 5.503527 7.206792 6.318184 4.271954 46 H 5.799922 6.801979 8.358390 6.287429 3.970992 47 H 5.429657 6.936474 8.818269 7.500034 5.133416 48 H 6.718192 8.072328 9.856945 7.990553 5.625197 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715719 0.000000 45 H 4.478372 7.181624 6.118492 1.767061 0.000000 46 H 3.371378 6.436876 6.187923 4.651679 4.332073 47 H 4.720078 6.816396 6.074733 4.766619 4.906488 48 H 3.315713 5.103963 4.705254 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632571014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234046171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2717. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2717. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000122 0.000005718 0.000002307 2 9 0.000002964 0.000004302 0.000002020 3 9 -0.000002768 -0.000002515 -0.000001321 4 8 -0.000000922 -0.000001368 -0.000000780 5 7 0.000004836 -0.000001302 0.000000126 6 7 0.000004613 -0.000003771 -0.000000949 7 7 0.000007699 -0.000003120 -0.000000309 8 7 -0.000001476 0.000001294 0.000000189 9 7 -0.000003681 -0.000007520 -0.000003377 10 6 0.000006251 -0.000004660 -0.000001124 11 6 0.000006449 -0.000001172 0.000000414 12 6 0.000003219 0.000000660 0.000000629 13 6 -0.000000011 0.000000712 0.000000354 14 6 -0.000001068 0.000003276 0.000001059 15 6 -0.000004147 0.000003460 0.000000831 16 6 -0.000000812 0.000003290 0.000001240 17 6 -0.000000371 0.000004121 0.000001576 18 6 -0.000001100 0.000001822 0.000000570 19 6 -0.000003195 -0.000005952 -0.000002661 20 6 -0.000001618 -0.000000286 -0.000000302 21 6 -0.000000915 0.000000020 -0.000000052 22 6 -0.000001461 -0.000001888 -0.000000850 23 6 -0.000002634 -0.000004061 -0.000001870 24 6 -0.000003412 -0.000004238 -0.000002085 25 6 -0.000002960 -0.000002354 -0.000001334 26 6 0.000000176 0.000000788 0.000000425 27 6 -0.000001269 -0.000000932 -0.000000487 28 6 -0.000001458 -0.000000713 -0.000000480 29 6 -0.000000038 0.000000966 0.000000365 30 6 0.000001343 0.000002774 0.000001259 31 6 0.000001352 0.000002743 0.000001193 32 1 0.000006669 -0.000006823 -0.000001855 33 1 0.000006918 0.000000985 0.000001171 34 1 -0.000001422 -0.000001250 -0.000000571 35 1 -0.000000111 0.000004809 0.000001846 36 1 0.000000128 0.000004953 0.000001923 37 1 0.000000194 0.000001567 0.000000643 38 1 -0.000000788 -0.000001703 -0.000000735 39 1 -0.000004479 -0.000005900 -0.000002836 40 1 -0.000003541 -0.000002540 -0.000001409 41 1 -0.000002348 -0.000002327 -0.000001174 42 1 -0.000000222 0.000001033 0.000000375 43 1 0.000002444 0.000004186 0.000001918 44 1 0.000004150 0.000002413 0.000001418 45 1 0.000003179 0.000000081 0.000000404 46 1 -0.000005103 0.000001775 0.000000091 47 1 -0.000005062 0.000005120 0.000001381 48 1 -0.000004315 0.000003527 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007699 RMS 0.000002833 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 0.000000044 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= 2.96D-11 DEPred=-1.85D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00179 0.00236 0.00318 0.00353 0.00688 Eigenvalues --- 0.00848 0.01125 0.01338 0.01682 0.01765 Eigenvalues --- 0.01830 0.01885 0.01940 0.02115 0.02123 Eigenvalues --- 0.02184 0.02192 0.02228 0.02236 0.02244 Eigenvalues --- 0.02248 0.02256 0.02265 0.02275 0.02282 Eigenvalues --- 0.02297 0.02310 0.02315 0.02323 0.02564 Eigenvalues --- 0.02617 0.02664 0.03833 0.04689 0.04827 Eigenvalues --- 0.04956 0.05117 0.05388 0.05459 0.05607 Eigenvalues --- 0.05697 0.05966 0.05975 0.06585 0.06910 Eigenvalues --- 0.07565 0.08329 0.08545 0.09611 0.12743 Eigenvalues --- 0.15427 0.15563 0.15713 0.15893 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16022 0.16070 0.16144 0.16379 0.17003 Eigenvalues --- 0.19112 0.19415 0.20515 0.22048 0.22239 Eigenvalues --- 0.22784 0.22911 0.23070 0.23602 0.24000 Eigenvalues --- 0.24160 0.24600 0.24953 0.24995 0.25106 Eigenvalues --- 0.25177 0.25636 0.25823 0.26184 0.26282 Eigenvalues --- 0.29470 0.30075 0.30437 0.31266 0.32635 Eigenvalues --- 0.33665 0.34233 0.34733 0.34953 0.35013 Eigenvalues --- 0.35078 0.35147 0.35354 0.35842 0.35949 Eigenvalues --- 0.35973 0.35993 0.36029 0.36075 0.36202 Eigenvalues --- 0.36405 0.36480 0.36576 0.37051 0.38538 Eigenvalues --- 0.39073 0.40161 0.41273 0.42273 0.42912 Eigenvalues --- 0.43181 0.43853 0.46106 0.46257 0.46870 Eigenvalues --- 0.47220 0.47563 0.47599 0.47937 0.48330 Eigenvalues --- 0.48847 0.49394 0.50226 0.52388 0.52695 Eigenvalues --- 0.53497 0.53983 0.54543 0.55867 0.60169 Eigenvalues --- 0.63748 0.67327 1.28652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.00133842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79259395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 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-0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.807613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902638 8.103271 6.707130 2 9 0 -1.697539 11.031078 3.033327 3 9 0 2.321363 9.169068 -0.074003 4 8 0 1.177216 8.315197 4.492722 5 7 0 1.079597 11.286783 4.980638 6 7 0 2.365608 11.070314 5.324550 7 7 0 2.158135 13.025395 4.211687 8 7 0 -0.480596 7.326330 6.511788 9 7 0 3.577266 4.015169 12.028420 10 6 0 2.968225 12.140228 4.843164 11 6 0 0.976829 12.448665 4.315889 12 6 0 0.046936 10.313849 5.240963 13 6 0 0.063462 9.133607 4.239663 14 6 0 -1.258230 8.319406 4.395992 15 6 0 -1.262768 7.089758 3.487167 16 6 0 -1.428026 7.895496 5.824429 17 6 0 -2.170560 7.374850 8.072371 18 6 0 -0.877253 7.027809 7.795490 19 6 0 2.820841 4.525239 11.312941 20 6 0 0.069063 6.385242 8.712453 21 6 0 -0.209567 6.270270 10.078503 22 6 0 0.686211 5.659403 10.933961 23 6 0 1.889850 5.153205 10.432468 24 6 0 2.181566 5.265191 9.070345 25 6 0 1.275853 5.875801 8.223213 26 6 0 0.192922 9.629565 2.812042 27 6 0 1.221430 9.171279 1.995195 28 6 0 1.317933 9.627571 0.693812 29 6 0 0.424513 10.533186 0.153490 30 6 0 -0.603796 11.000369 0.960244 31 6 0 -0.697582 10.542478 2.259119 32 1 0 4.028994 12.289525 4.958776 33 1 0 0.036856 12.824726 3.947814 34 1 0 0.991238 7.853610 5.328402 35 1 0 -2.085157 8.975318 4.125434 36 1 0 -2.727378 7.232251 8.982113 37 1 0 -1.127938 6.671680 10.482404 38 1 0 0.464184 5.577213 11.987844 39 1 0 3.111003 4.872964 8.683946 40 1 0 1.495171 5.957261 7.169218 41 1 0 1.937572 8.464189 2.381879 42 1 0 0.535067 10.864577 -0.868052 43 1 0 -1.328198 11.713694 0.596328 44 1 0 -0.907529 10.831564 5.209666 45 1 0 0.199274 9.921145 6.243410 46 1 0 -0.412471 6.452171 3.721730 47 1 0 -2.178398 6.518460 3.627677 48 1 0 -1.197910 7.387591 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849860 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646905 4.215455 4.784678 0.000000 5 N 5.382724 3.401454 5.619261 3.012957 0.000000 6 N 6.202361 4.664805 5.723729 3.113660 1.348688 7 N 7.487721 4.498006 5.767585 4.819455 2.185705 8 N 2.551095 5.225495 7.390487 2.793354 4.523694 9 N 9.328336 12.568144 13.213955 9.002067 10.430050 10 C 7.364674 5.125923 5.781414 4.238087 2.077062 11 C 6.296884 3.287364 5.642223 4.142099 1.342544 12 C 3.966899 2.903664 5.893421 2.414955 1.442483 13 C 3.993461 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789323 2.437370 3.822639 15 C 3.752938 3.991115 5.463649 2.909703 5.033105 16 C 1.731130 4.206514 7.104323 2.955822 4.301277 17 C 1.711847 6.243694 9.474175 4.990566 5.951936 18 C 2.538372 6.275127 8.760425 4.097132 5.467312 19 C 8.171537 11.458346 12.307604 7.973748 9.425946 20 C 3.975418 7.546996 9.488117 4.770625 6.242814 21 C 4.688142 8.632140 10.857348 6.107851 7.267432 22 C 6.059573 9.846683 11.669051 6.984546 8.201476 23 C 6.748998 10.107721 11.256078 6.766581 8.246195 24 C 6.283996 9.205351 9.943787 5.591591 7.362038 25 C 4.971913 7.896382 8.987908 4.458357 6.311222 26 C 5.204208 2.363694 3.615463 2.349699 2.869734 27 C 6.352237 3.613440 2.343382 2.640544 3.661741 28 C 7.503113 4.066477 1.344111 4.021672 4.602898 29 C 7.741099 3.611712 2.347469 4.931021 4.929341 30 C 6.834073 2.344119 3.602761 4.781272 4.367999 31 C 5.531438 1.355745 4.055088 3.669419 3.334520 32 H 8.284262 6.171242 6.162964 4.913769 3.115271 33 H 6.208590 2.657365 5.895576 4.683289 2.125866 34 H 4.138296 4.753230 5.717135 0.972631 3.451872 35 H 2.844977 2.359892 6.090175 3.348693 4.011223 36 H 2.442322 7.133001 10.547714 6.047583 6.851575 37 H 4.410409 8.649714 11.382985 6.625042 7.512777 38 H 6.752955 10.705188 12.721583 8.011356 9.059738 39 H 7.106797 9.642299 9.786814 5.758026 7.679725 40 H 4.915243 7.283036 7.966339 3.581144 5.776364 41 H 6.501207 4.497481 2.583700 2.248554 3.931501 42 H 8.765045 4.498112 2.587686 5.970728 5.889139 43 H 7.270208 2.557605 4.499306 5.745326 5.020150 44 H 3.696815 2.323870 6.411458 3.345486 2.051426 45 H 3.625129 3.890306 6.706607 2.569114 2.057796 46 H 4.223704 4.805381 5.409525 2.567567 5.213884 47 H 3.538246 4.576920 6.401251 3.903424 5.931437 48 H 4.648435 3.724790 4.678697 3.272053 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688251 0.000000 9 N 9.807398 12.012469 7.606790 0.000000 10 C 1.318938 1.355924 6.152421 10.863490 0.000000 11 C 2.201354 1.318697 5.760588 11.720463 2.082982 12 C 2.440383 3.587347 3.289157 9.909902 3.468117 13 C 3.198076 4.419780 2.953777 9.960419 4.223936 14 C 4.643481 5.818234 2.463231 10.008119 5.715030 15 C 5.690863 6.889071 3.133064 10.287470 6.726610 16 C 4.972023 6.463540 1.301552 8.865630 6.189318 17 C 6.464038 8.097601 2.300816 7.744370 7.716458 18 C 5.741388 7.617628 1.376351 6.843715 7.045619 19 C 8.882908 11.095928 6.465034 1.159422 9.993387 20 C 6.221086 8.289316 2.455748 5.377766 7.516409 21 C 7.229939 9.255120 3.729635 4.819519 8.483133 22 C 7.972692 10.080345 4.867823 3.501363 9.181856 23 C 7.831305 10.037005 5.070820 2.586418 9.012308 24 C 6.911172 9.155756 4.228666 3.501534 8.108885 25 C 6.047543 8.245451 2.849232 4.820587 7.316550 26 C 3.620638 4.165661 4.409834 11.310033 4.258074 27 C 4.000010 4.543618 5.167237 11.523933 4.469550 28 C 4.962144 4.962519 6.509935 12.848229 5.123869 29 C 5.549434 5.068088 7.178516 13.908212 5.571902 30 C 5.279150 4.722381 6.658332 13.739681 5.397748 31 C 4.365617 4.258230 5.336280 12.502773 4.761117 32 H 2.094545 2.144705 6.883426 10.892607 1.077444 33 H 3.224353 2.147027 6.088849 12.467517 3.140560 34 H 3.498012 5.418123 1.960796 8.143182 4.745421 35 H 5.063220 5.866523 3.314885 10.914362 6.005703 36 H 7.351666 8.954648 3.340567 7.705721 8.582484 37 H 7.626028 9.512616 4.075956 5.620156 8.859154 38 H 8.842458 10.900161 5.825737 3.483232 10.019473 39 H 7.088604 9.347256 4.861775 3.484066 8.221017 40 H 5.504886 7.690580 2.492031 5.631934 6.768271 41 H 3.954037 4.919496 4.919187 10.748866 4.542403 42 H 6.460769 5.753889 8.246987 14.916044 6.337629 43 H 6.034420 5.190944 7.413505 14.629545 6.056138 44 H 3.283843 3.899635 3.763570 10.633533 4.107116 45 H 2.618758 4.195402 2.695796 8.930718 3.814722 46 H 5.622633 7.074980 2.924588 9.531950 6.711238 47 H 6.651823 7.841352 3.442859 10.486497 7.718123 48 H 5.879546 6.795511 4.132778 11.228143 6.760834 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439428 1.547852 0.000000 14 C 4.696028 2.528880 1.560202 0.000000 15 C 5.866896 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892123 2.503785 1.499654 2.477765 17 C 7.054134 4.644553 4.772183 3.903882 4.682890 18 C 6.703053 4.263542 4.238305 3.656495 4.325981 19 C 10.730321 8.835806 8.880959 8.881369 9.192136 20 C 7.544463 5.242679 5.249704 4.912691 5.438174 21 C 8.531577 6.310159 6.508862 6.131034 6.725065 22 C 9.485642 7.381244 7.567795 7.321305 7.829379 23 C 9.563989 7.548530 7.584861 7.508281 7.869336 24 C 8.698192 6.686535 6.541138 6.558201 6.809138 25 C 7.652394 5.486376 5.286951 5.200039 5.508940 26 C 3.289892 2.527690 1.516852 2.516199 3.004239 27 C 4.023271 3.635920 2.525855 3.555028 3.567906 28 C 4.603735 4.771059 3.793516 4.696174 4.572018 29 C 4.615157 5.106178 4.334281 5.072599 5.081094 30 C 3.981996 4.383985 3.832053 4.406837 4.702389 31 C 3.266115 3.081878 2.546893 3.134103 3.707939 32 H 3.123195 4.454180 5.118827 6.635760 7.563463 33 H 1.077242 2.824330 3.702735 4.709142 5.898397 34 H 4.705308 2.636689 1.919508 2.479206 3.009014 35 H 4.634239 2.753524 2.157468 1.089601 2.153844 36 H 7.918697 5.584734 5.821921 4.936882 5.688569 37 H 8.708014 6.489871 6.815595 6.306853 7.009017 38 H 10.312058 8.254103 8.534800 8.253639 8.805207 39 H 9.001437 7.130629 6.869660 7.025291 7.144968 40 H 7.109746 4.979499 4.552060 4.566370 4.737751 41 H 4.532049 3.894882 2.722456 3.780312 3.654162 42 H 5.438542 6.153182 5.413634 6.115878 6.037334 43 H 4.437169 5.042142 4.676266 5.095442 5.453624 44 H 2.639064 1.086283 2.183298 2.663830 4.134527 45 H 3.272352 1.087347 2.157235 2.846549 4.213217 46 H 6.183941 4.175127 2.772159 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088348 48 H 5.818477 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014988 2.496361 3.708415 1.398908 22 C 5.964682 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195449 4.257306 1.426996 2.791350 24 C 5.521198 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191999 5.722689 10.257942 6.734674 27 C 4.828071 7.187824 6.530111 10.533953 7.362846 28 C 6.071541 8.466845 7.874734 11.876802 8.739049 29 C 6.522948 8.911687 8.507786 12.898494 9.517754 30 C 5.829227 8.135201 7.910537 12.682026 9.047038 31 C 4.500167 6.782141 6.560228 11.426205 7.714654 32 H 7.059456 8.501940 7.733295 10.105403 8.039385 33 H 5.474018 7.182326 7.017439 11.440155 8.010605 34 H 2.469947 4.213733 3.203082 7.088032 3.802410 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598743 2.934317 37 H 4.825403 2.718413 2.721981 4.570542 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396648 39 H 6.157542 5.876084 4.619404 2.667718 3.397234 40 H 3.756367 4.032719 2.677067 4.580232 2.144418 41 H 4.847866 7.102472 6.268461 9.800987 6.920225 42 H 7.580137 9.971448 9.579791 13.920796 10.586203 43 H 6.474693 8.684836 8.601675 13.554859 9.808987 44 H 3.044560 4.662531 4.599560 9.535221 5.743956 45 H 2.631902 3.929991 3.455323 7.854206 4.314596 46 H 2.745156 4.782289 4.140399 8.473125 5.014347 47 H 2.699075 4.526453 4.395803 9.382356 5.560915 48 H 3.427887 5.713586 5.374943 10.150542 6.475031 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015505 9.053789 8.999348 7.884721 6.674148 27 C 8.706518 9.618797 9.369059 8.138619 7.046371 28 C 10.083509 11.000276 10.732589 9.483803 8.412457 29 C 10.820369 11.833883 11.693964 10.504728 9.356091 30 C 10.279684 11.387057 11.407481 10.316213 9.085428 31 C 8.923715 10.050482 10.126337 9.084715 7.825774 32 H 8.967075 9.530769 9.244690 8.346212 7.705335 33 H 8.978138 10.028448 10.214527 9.380121 8.252376 34 H 5.149015 6.027427 5.843901 4.703077 3.517480 35 H 6.802511 8.064231 8.377823 7.511466 6.139641 36 H 2.909785 4.235109 5.267329 5.289124 4.294385 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286223 9.086849 8.704991 7.418133 6.423302 42 H 11.894923 12.899775 12.734087 11.525442 10.396526 43 H 10.990625 12.148207 12.253387 11.212074 9.951455 44 H 6.708064 7.877741 8.206506 7.445257 6.197435 45 H 5.310742 6.356164 6.568067 5.796460 4.630707 46 H 6.362611 7.338383 7.212628 6.061817 4.842106 47 H 6.749151 7.894666 8.044858 7.085379 5.784791 48 H 7.780642 8.868291 8.852749 7.736781 6.467237 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138025 5.136992 5.711898 6.258417 6.254033 33 H 3.394612 4.308551 4.738301 4.449531 3.558692 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234987 8.256508 9.528800 9.938569 9.113654 37 H 8.326357 9.154247 10.513616 11.135879 10.473004 38 H 10.034465 10.646302 12.028693 12.830244 12.335282 39 H 8.100600 8.172233 9.469088 10.584140 10.535673 40 H 5.845225 6.097160 7.445366 8.444279 8.269823 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899034 4.197837 5.176410 5.237201 4.263606 45 H 3.443740 4.433332 5.668829 6.124741 5.451742 46 H 3.360040 3.611662 4.716540 5.485213 5.324333 47 H 3.995923 4.610995 5.522542 5.912964 5.448127 48 H 2.664141 3.038841 3.795237 4.214879 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716716 0.000000 33 H 2.932533 4.152789 0.000000 34 H 4.416177 5.389056 5.246796 0.000000 35 H 2.804369 7.004376 4.399140 3.488491 0.000000 36 H 7.763783 9.349429 8.016292 5.250124 5.199814 37 H 9.098940 9.416188 9.050834 5.696631 6.828916 38 H 10.984155 10.352333 10.832873 7.057474 8.936652 39 H 9.376946 8.350148 9.752531 4.963601 8.037999 40 H 7.066927 7.169650 7.724390 2.690482 5.584984 41 H 3.358331 5.064350 5.007909 3.154417 4.414021 42 H 3.376739 6.941897 5.223310 6.904351 5.947249 43 H 2.129389 6.932680 3.785528 6.532424 4.530594 44 H 2.972100 5.153432 2.541029 3.533783 2.451126 45 H 4.130978 4.682549 3.704987 2.395652 3.255617 46 H 4.353290 7.438521 6.392376 2.552611 3.054035 47 H 4.500944 8.579554 6.691699 3.836885 2.508507 48 H 3.199556 7.594910 5.775289 3.652358 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263476 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304112 4.943526 4.291545 0.000000 40 H 4.768868 4.285825 4.942320 2.465971 0.000000 41 H 8.175727 8.844713 10.138050 7.347781 5.422086 42 H 10.993775 12.213879 13.900910 11.566138 9.465795 43 H 9.610537 11.099393 13.062759 11.485280 9.182093 44 H 5.522522 6.719746 8.685246 7.982740 5.776819 45 H 4.826586 5.503598 7.206833 6.318110 4.271867 46 H 5.799909 6.801970 8.358392 6.287476 3.971047 47 H 5.429628 6.936442 8.818252 7.500085 5.133475 48 H 6.718177 8.072320 9.856946 7.990589 5.625234 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246666 4.715719 0.000000 45 H 4.478372 7.181623 6.118492 1.767061 0.000000 46 H 3.371367 6.436867 6.187917 4.651679 4.332076 47 H 4.720072 6.816393 6.074733 4.766620 4.906491 48 H 3.315712 5.103958 4.705250 4.427658 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629680128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231155327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000013 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2400 2138. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000111 0.000005830 0.000002215 2 9 0.000002906 0.000004393 0.000002033 3 9 -0.000002821 -0.000002473 -0.000001303 4 8 -0.000001130 -0.000001360 -0.000000516 5 7 0.000004759 -0.000001225 0.000000066 6 7 0.000004770 -0.000003831 -0.000000841 7 7 0.000007341 -0.000003149 -0.000000319 8 7 -0.000001507 0.000001297 0.000000430 9 7 -0.000003648 -0.000007550 -0.000003351 10 6 0.000006326 -0.000004848 -0.000001105 11 6 0.000006558 -0.000000861 0.000000294 12 6 0.000003153 0.000000510 0.000000589 13 6 0.000000357 0.000000920 0.000000299 14 6 -0.000001124 0.000003243 0.000001170 15 6 -0.000004130 0.000003381 0.000000850 16 6 -0.000001045 0.000003102 0.000001086 17 6 -0.000000108 0.000004100 0.000001552 18 6 -0.000001113 0.000001649 0.000000566 19 6 -0.000003269 -0.000005926 -0.000002707 20 6 -0.000001676 -0.000000152 -0.000000301 21 6 -0.000000794 -0.000000053 -0.000000138 22 6 -0.000001343 -0.000001839 -0.000000943 23 6 -0.000002746 -0.000003984 -0.000001890 24 6 -0.000003561 -0.000004268 -0.000002074 25 6 -0.000002913 -0.000002401 -0.000001206 26 6 0.000000154 0.000000890 0.000000259 27 6 -0.000001326 -0.000000875 -0.000000472 28 6 -0.000001417 -0.000000785 -0.000000474 29 6 -0.000000089 0.000001027 0.000000383 30 6 0.000001366 0.000002735 0.000001263 31 6 0.000001521 0.000002560 0.000001145 32 1 0.000006698 -0.000006784 -0.000001824 33 1 0.000007009 0.000000855 0.000001197 34 1 -0.000001314 -0.000001163 -0.000000688 35 1 -0.000000132 0.000004825 0.000001873 36 1 0.000000152 0.000004951 0.000001959 37 1 0.000000171 0.000001663 0.000000666 38 1 -0.000000759 -0.000001681 -0.000000762 39 1 -0.000004494 -0.000005927 -0.000002828 40 1 -0.000003566 -0.000002574 -0.000001416 41 1 -0.000002352 -0.000002290 -0.000001175 42 1 -0.000000209 0.000001031 0.000000379 43 1 0.000002424 0.000004201 0.000001912 44 1 0.000004148 0.000002347 0.000001430 45 1 0.000003215 0.000000058 0.000000389 46 1 -0.000005157 0.000001796 0.000000075 47 1 -0.000005086 0.000005106 0.000001380 48 1 -0.000004309 0.000003533 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007550 RMS 0.000002834 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 0.000000045 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= 1.41D-11 DEPred=-1.81D-11 R=-7.80D-01 Trust test=-7.80D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00237 0.00289 0.00348 0.00693 Eigenvalues --- 0.00843 0.01122 0.01334 0.01683 0.01764 Eigenvalues --- 0.01831 0.01883 0.01940 0.02114 0.02123 Eigenvalues --- 0.02184 0.02192 0.02228 0.02236 0.02242 Eigenvalues --- 0.02249 0.02256 0.02266 0.02275 0.02282 Eigenvalues --- 0.02297 0.02310 0.02314 0.02323 0.02561 Eigenvalues --- 0.02603 0.02665 0.03823 0.04687 0.04829 Eigenvalues --- 0.04965 0.05118 0.05392 0.05453 0.05606 Eigenvalues --- 0.05696 0.05954 0.05982 0.06573 0.06902 Eigenvalues --- 0.07552 0.08306 0.08536 0.09609 0.12731 Eigenvalues --- 0.15341 0.15549 0.15708 0.15895 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16019 0.16071 0.16145 0.16374 0.17019 Eigenvalues --- 0.19122 0.19406 0.20500 0.22049 0.22255 Eigenvalues --- 0.22762 0.22921 0.23071 0.23601 0.24007 Eigenvalues --- 0.24182 0.24605 0.24953 0.24993 0.25109 Eigenvalues --- 0.25182 0.25649 0.25812 0.26160 0.26290 Eigenvalues --- 0.29449 0.30064 0.30424 0.31272 0.32621 Eigenvalues --- 0.33657 0.34240 0.34736 0.34952 0.35012 Eigenvalues --- 0.35075 0.35140 0.35349 0.35841 0.35949 Eigenvalues --- 0.35973 0.35993 0.36029 0.36075 0.36195 Eigenvalues --- 0.36407 0.36483 0.36585 0.37061 0.38548 Eigenvalues --- 0.39074 0.40133 0.41257 0.42276 0.42914 Eigenvalues --- 0.43165 0.43840 0.46109 0.46268 0.46860 Eigenvalues --- 0.47198 0.47530 0.47599 0.47935 0.48315 Eigenvalues --- 0.48848 0.49366 0.50226 0.52365 0.52703 Eigenvalues --- 0.53475 0.53972 0.54526 0.55890 0.60178 Eigenvalues --- 0.63736 0.67376 1.28639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.59525438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10662631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13288 0.00000 0.00000 0.00001 0.00001 3.13290 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 -0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 -0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34687 -0.00000 0.00000 -0.00001 -0.00001 -1.34688 D15 2.79771 -0.00000 0.00000 -0.00001 -0.00001 2.79770 D16 0.75077 -0.00000 0.00000 -0.00001 -0.00001 0.75076 D17 1.70848 -0.00000 0.00000 -0.00001 -0.00001 1.70847 D18 -0.43012 -0.00000 0.00000 -0.00001 -0.00001 -0.43014 D19 -2.47706 -0.00000 0.00000 -0.00001 -0.00001 -2.47708 D20 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13424 D26 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 -0.00001 -0.00001 -3.13867 D28 0.01064 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000045 0.000004 NO Predicted change in Energy=-2.315240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902622 8.103304 6.707139 2 9 0 -1.697554 11.031059 3.033311 3 9 0 2.321389 9.169088 -0.073989 4 8 0 1.177223 8.315213 4.492732 5 7 0 1.079573 11.286794 4.980645 6 7 0 2.365579 11.070342 5.324584 7 7 0 2.158108 13.025410 4.211698 8 7 0 -0.480595 7.326318 6.511781 9 7 0 3.577254 4.015124 12.028400 10 6 0 2.968195 12.140257 4.843199 11 6 0 0.976806 12.448669 4.315883 12 6 0 0.046916 10.313853 5.240961 13 6 0 0.063462 9.133610 4.239663 14 6 0 -1.258224 8.319396 4.395987 15 6 0 -1.262745 7.089744 3.487167 16 6 0 -1.428022 7.895492 5.824425 17 6 0 -2.170542 7.374885 8.072381 18 6 0 -0.877245 7.027819 7.795490 19 6 0 2.820833 4.525205 11.312925 20 6 0 0.069068 6.385242 8.712450 21 6 0 -0.209529 6.270334 10.078512 22 6 0 0.686246 5.659456 10.933966 23 6 0 1.889846 5.153184 10.432457 24 6 0 2.181529 5.265107 9.070321 25 6 0 1.275820 5.875729 8.223193 26 6 0 0.192925 9.629566 2.812041 27 6 0 1.221443 9.171290 1.995202 28 6 0 1.317949 9.627580 0.693818 29 6 0 0.424521 10.533184 0.153489 30 6 0 -0.603798 11.000356 0.960234 31 6 0 -0.697586 10.542467 2.259110 32 1 0 4.028960 12.289567 4.958831 33 1 0 0.036836 12.824716 3.947784 34 1 0 0.991243 7.853621 5.328408 35 1 0 -2.085156 8.975299 4.125421 36 1 0 -2.727353 7.232303 8.982130 37 1 0 -1.127868 6.671804 10.482424 38 1 0 0.464246 5.577315 11.987858 39 1 0 3.110936 4.872822 8.683910 40 1 0 1.495111 5.957142 7.169189 41 1 0 1.937591 8.464211 2.381893 42 1 0 0.535078 10.864573 -0.868054 43 1 0 -1.328206 11.713672 0.596312 44 1 0 -0.907553 10.831560 5.209654 45 1 0 0.199249 9.921152 6.243409 46 1 0 -0.412445 6.452165 3.721741 47 1 0 -2.178371 6.518439 3.627672 48 1 0 -1.197879 7.387573 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849840 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646895 4.215456 4.784679 0.000000 5 N 5.382682 3.401462 5.619263 3.012953 0.000000 6 N 6.202315 4.664818 5.723750 3.113664 1.348688 7 N 7.487679 4.498018 5.767581 4.819447 2.185704 8 N 2.551095 5.225500 7.390486 2.793355 4.523702 9 N 9.328335 12.568157 13.213946 9.002068 10.430075 10 C 7.364628 5.125937 5.781431 4.238086 2.077062 11 C 6.296845 3.287371 5.642210 4.142089 1.342544 12 C 3.966860 2.903666 5.893421 2.414954 1.442483 13 C 3.993446 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789326 2.437372 3.822639 15 C 3.752961 3.991116 5.463655 2.909704 5.033106 16 C 1.731130 4.206512 7.104324 2.955821 4.301270 17 C 1.711847 6.243681 9.474173 4.990555 5.951900 18 C 2.538372 6.275125 8.760422 4.097126 5.467299 19 C 8.171536 11.458358 12.307595 7.973748 9.425967 20 C 3.975418 7.546998 9.488112 4.770620 6.242812 21 C 4.688143 8.632124 10.857329 6.107827 7.267386 22 C 6.059574 9.846673 11.669031 6.984526 8.201443 23 C 6.748997 10.107730 11.256070 6.766579 8.246210 24 C 6.283994 9.205377 9.943794 5.591610 7.362097 25 C 4.971910 7.896408 8.987917 4.458380 6.311280 26 C 5.204197 2.363694 3.615463 2.349699 2.869737 27 C 6.352232 3.613441 2.343382 2.640545 3.661742 28 C 7.503110 4.066477 1.344111 4.021673 4.602902 29 C 7.741093 3.611711 2.347469 4.931022 4.929347 30 C 6.834062 2.344118 3.602760 4.781272 4.368007 31 C 5.531424 1.355745 4.055088 3.669419 3.334527 32 H 8.284214 6.171259 6.162992 4.913771 3.115271 33 H 6.208556 2.657362 5.895546 4.683275 2.125865 34 H 4.138288 4.753232 5.717135 0.972631 3.451872 35 H 2.844976 2.359892 6.090176 3.348693 4.011225 36 H 2.442324 7.132985 10.547712 6.047570 6.851530 37 H 4.410411 8.649678 11.382955 6.625002 7.512689 38 H 6.752956 10.705168 12.721556 8.011326 9.059681 39 H 7.106794 9.642341 9.786832 5.758063 7.679821 40 H 4.915237 7.283078 7.966364 3.581198 5.776469 41 H 6.501205 4.497481 2.583701 2.248555 3.931500 42 H 8.765040 4.498112 2.587686 5.970729 5.889145 43 H 7.270195 2.557605 4.499306 5.745326 5.020159 44 H 3.696774 2.323870 6.411456 3.345485 2.051426 45 H 3.625082 3.890307 6.706609 2.569113 2.057795 46 H 4.223724 4.805384 5.409536 2.567571 5.213885 47 H 3.538283 4.576919 6.401256 3.903426 5.931437 48 H 4.648456 3.724792 4.678700 3.272051 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850553 6.688258 0.000000 9 N 9.807416 12.012496 7.606788 0.000000 10 C 1.318938 1.355924 6.152425 10.863511 0.000000 11 C 2.201354 1.318696 5.760597 11.720493 2.082982 12 C 2.440382 3.587346 3.289167 9.909925 3.468117 13 C 3.198082 4.419778 2.953781 9.960425 4.223939 14 C 4.643485 5.818235 2.463229 10.008114 5.715033 15 C 5.690870 6.889072 3.133052 10.287446 6.726616 16 C 4.972014 6.463535 1.301552 8.865628 6.189310 17 C 6.463992 8.097563 2.300816 7.744369 7.716412 18 C 5.741366 7.617614 1.376351 6.843713 7.045599 19 C 8.882922 11.095951 6.465032 1.159422 9.993402 20 C 6.221074 8.289312 2.455747 5.377765 7.516398 21 C 7.229874 9.255067 3.729631 4.819519 8.483067 22 C 7.972641 10.080305 4.867819 3.501363 9.181804 23 C 7.831312 10.037019 5.070818 2.586418 9.012316 24 C 6.911235 9.155822 4.228666 3.501534 8.108952 25 C 6.047604 8.245512 2.849234 4.820586 7.316612 26 C 3.620654 4.165662 4.409837 11.310037 4.258086 27 C 4.000029 4.543615 5.167237 11.523930 4.469563 28 C 4.962166 4.962519 6.509936 12.848225 5.123887 29 C 5.549457 5.068094 7.178517 13.908212 5.571924 30 C 5.279171 4.722392 6.658334 13.739686 5.397770 31 C 4.365635 4.258238 5.336283 12.502780 4.761134 32 H 2.094546 2.144705 6.883428 10.892624 1.077444 33 H 3.224353 2.147027 6.088858 12.467551 3.140560 34 H 3.498015 5.418120 1.960798 8.143182 4.745421 35 H 5.063225 5.866527 3.314886 10.914362 6.005708 36 H 7.351608 8.954599 3.340567 7.705717 8.582426 37 H 7.625918 9.512516 4.075949 5.620157 8.859039 38 H 8.842377 10.900090 5.825732 3.483232 10.019388 39 H 7.088715 9.347367 4.861778 3.484065 8.221135 40 H 5.505007 7.690692 2.492036 5.631935 6.768391 41 H 3.954052 4.919487 4.919187 10.748859 4.542410 42 H 6.460793 5.753896 8.246988 14.916042 6.337652 43 H 6.034441 5.190959 7.413507 14.629553 6.056161 44 H 3.283842 3.899637 3.763582 10.633560 4.107116 45 H 2.618752 4.195402 2.695807 8.930745 3.814719 46 H 5.622641 7.074981 2.924571 9.531918 6.711244 47 H 6.651828 7.841353 3.442847 10.486469 7.718127 48 H 5.879556 6.795512 4.132767 11.228117 6.760842 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439422 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549993 1.529058 0.000000 16 C 5.365661 2.892118 2.503783 1.499654 2.477765 17 C 7.054103 4.644523 4.772171 3.903883 4.682904 18 C 6.703044 4.263534 4.238301 3.656493 4.325979 19 C 10.730346 8.835826 8.880964 8.881364 9.192113 20 C 7.544464 5.242682 5.249703 4.912689 5.438164 21 C 8.531536 6.310128 6.508842 6.131028 6.725066 22 C 9.485614 7.381224 7.567780 7.321299 7.829374 23 C 9.564007 7.548545 7.584864 7.508277 7.869316 24 C 8.698254 6.686585 6.541160 6.558200 6.809106 25 C 7.652453 5.486425 5.286976 5.200039 5.508909 26 C 3.289886 2.527690 1.516852 2.516200 3.004242 27 C 4.023260 3.635920 2.525856 3.555030 3.567911 28 C 4.603724 4.771059 3.793516 4.696176 4.572023 29 C 4.615152 5.106179 4.334281 5.072601 5.081098 30 C 3.981996 4.383986 3.832053 4.406837 4.702392 31 C 3.266115 3.081880 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118833 6.635765 7.563471 33 H 1.077242 2.824329 3.702724 4.709137 5.898388 34 H 4.705304 2.636692 1.919509 2.479206 3.009009 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918657 5.584699 5.821907 4.936883 5.688586 37 H 8.707931 6.489806 6.815557 6.306844 7.009029 38 H 10.312005 8.254065 8.534775 8.253631 8.805208 39 H 9.001536 7.130705 6.869698 7.025292 7.144926 40 H 7.109847 4.979585 4.552108 4.566372 4.737704 41 H 4.532035 3.894881 2.722456 3.780315 3.654167 42 H 5.438537 6.153183 5.413634 6.115880 6.037339 43 H 4.437173 5.042144 4.676266 5.095442 5.453626 44 H 2.639067 1.086283 2.183297 2.663830 4.134527 45 H 3.272354 1.087347 2.157234 2.846545 4.213213 46 H 6.183938 4.175127 2.772161 2.157894 1.088367 47 H 6.752511 4.686126 3.498495 2.163429 1.088349 48 H 5.818474 4.236237 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218343 0.000000 21 C 4.714140 3.014991 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195447 4.257304 1.426996 2.791348 24 C 5.521198 4.938377 3.753457 2.446515 2.417699 25 C 4.140567 3.761333 2.479098 3.709100 1.398295 26 C 3.835224 6.191990 5.722685 10.257945 6.734672 27 C 4.828072 7.187819 6.530108 10.533950 7.362843 28 C 6.071541 8.466841 7.874731 11.876797 8.739046 29 C 6.522948 8.911681 8.507783 12.898493 9.517751 30 C 5.829226 8.135193 7.910534 12.682030 9.047037 31 C 4.500165 6.782131 6.560224 11.426210 7.714653 32 H 7.059448 8.501889 7.733271 10.105414 8.039369 33 H 5.474015 7.182302 7.017436 11.440184 8.010611 34 H 2.469946 4.213724 3.203076 7.088032 3.802405 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718419 2.721979 4.570542 2.155825 38 H 6.851462 5.050181 4.634599 2.667579 3.396647 39 H 6.157543 5.876079 4.619404 2.667717 3.397234 40 H 3.756368 4.032712 2.677064 4.580232 2.144417 41 H 4.847868 7.102468 6.268458 9.800980 6.920220 42 H 7.580137 9.971443 9.579788 13.920794 10.586200 43 H 6.474691 8.684826 8.601671 13.554865 9.808987 44 H 3.044557 4.662505 4.599556 9.535245 5.743963 45 H 2.631892 3.929952 3.455311 7.854230 4.314599 46 H 2.745155 4.782300 4.140393 8.473095 5.014331 47 H 2.699078 4.526477 4.395806 9.382331 5.560907 48 H 3.427888 5.713598 5.374940 10.150518 6.475021 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015485 9.053773 8.999349 7.884740 6.674168 27 C 8.706499 9.618779 9.369056 8.138633 7.046386 28 C 10.083489 11.000258 10.732584 9.483815 8.412470 29 C 10.820350 11.833867 11.693962 10.504742 9.356106 30 C 10.279666 11.387043 11.407484 10.316232 9.085447 31 C 8.923697 10.050469 10.126341 9.084736 7.825795 32 H 8.967000 9.530706 9.244693 8.346280 7.705398 33 H 8.978108 10.028430 10.214550 9.380180 8.252431 34 H 5.148994 6.027410 5.843900 4.703095 3.517502 35 H 6.802507 8.064227 8.377822 7.511469 6.139644 36 H 2.909790 4.235112 5.267326 5.289117 4.294377 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286203 9.086830 8.704985 7.418143 6.423314 42 H 11.894905 12.899759 12.734085 11.525455 10.396540 43 H 10.990608 12.148194 12.253391 11.212094 9.951474 44 H 6.708039 7.877728 8.206526 7.445306 6.197483 45 H 5.310704 6.356142 6.568086 5.796518 4.630766 46 H 6.362607 7.338372 7.212600 6.061775 4.842065 47 H 6.749165 7.894670 8.044837 7.085337 5.784749 48 H 7.780640 8.868284 8.852728 7.736749 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138042 5.137013 5.711926 6.258448 6.254062 33 H 3.394592 4.308525 4.738272 4.449505 3.558673 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234977 8.256502 9.528795 9.938563 9.113644 37 H 8.326322 9.154214 10.513584 11.135846 10.472971 38 H 10.034440 10.646276 12.028666 12.830219 12.335258 39 H 8.100633 8.172260 9.469113 10.584168 10.535706 40 H 5.845266 6.097195 7.445397 8.444310 8.269858 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176408 5.237200 4.263605 45 H 3.443741 4.433332 5.668830 6.124742 5.451743 46 H 3.360046 3.611671 4.716549 5.485221 5.324338 47 H 3.995925 4.610999 5.522546 5.912967 5.448127 48 H 2.664142 3.038844 3.795241 4.214883 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716738 0.000000 33 H 2.932517 4.152789 0.000000 34 H 4.416178 5.389057 5.246790 0.000000 35 H 2.804369 7.004382 4.399138 3.488491 0.000000 36 H 7.763771 9.349365 8.016262 5.250113 5.199814 37 H 9.098905 9.416062 9.050767 5.696596 6.828907 38 H 10.984131 10.352234 10.832834 7.057449 8.936647 39 H 9.376982 8.350275 9.752620 4.963634 8.038005 40 H 7.066966 7.169776 7.724480 2.690537 5.584990 41 H 3.358331 5.064365 5.007883 3.154416 4.414023 42 H 3.376739 6.941931 5.223285 6.904351 5.947250 43 H 2.129389 6.932709 3.785515 6.532424 4.530593 44 H 2.972099 5.153431 2.541034 3.533787 2.451125 45 H 4.130979 4.682544 3.704991 2.395656 3.255614 46 H 4.353294 7.438531 6.392367 2.552606 3.054035 47 H 4.500943 8.579561 6.691692 3.836882 2.508506 48 H 3.199558 7.594922 5.775278 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263493 0.000000 38 H 4.686118 2.449299 0.000000 39 H 6.304103 4.943526 4.291545 0.000000 40 H 4.768857 4.285824 4.942320 2.465973 0.000000 41 H 8.175722 8.844680 10.138022 7.347805 5.422120 42 H 10.993769 12.213847 13.900885 11.566164 9.465824 43 H 9.610526 11.099359 13.062736 11.485315 9.182127 44 H 5.522490 6.719688 8.685216 7.982811 5.776896 45 H 4.826541 5.503522 7.206791 6.318196 4.271967 46 H 5.799923 6.801979 8.358388 6.287421 3.970984 47 H 5.429659 6.936476 8.818268 7.500025 5.133407 48 H 6.718193 8.072328 9.856944 7.990547 5.625192 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246664 4.715718 0.000000 45 H 4.478372 7.181625 6.118492 1.767061 0.000000 46 H 3.371378 6.436875 6.187922 4.651680 4.332073 47 H 4.720078 6.816395 6.074732 4.766619 4.906487 48 H 3.315714 5.103963 4.705253 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632161479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233636642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000012 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000129 0.000005711 0.000002311 2 9 0.000002964 0.000004312 0.000002019 3 9 -0.000002766 -0.000002515 -0.000001325 4 8 -0.000000914 -0.000001345 -0.000000771 5 7 0.000004876 -0.000001285 0.000000135 6 7 0.000004604 -0.000003786 -0.000000972 7 7 0.000007681 -0.000003109 -0.000000306 8 7 -0.000001476 0.000001305 0.000000183 9 7 -0.000003695 -0.000007509 -0.000003387 10 6 0.000006234 -0.000004665 -0.000001119 11 6 0.000006471 -0.000001174 0.000000423 12 6 0.000003228 0.000000654 0.000000627 13 6 -0.000000022 0.000000687 0.000000324 14 6 -0.000001061 0.000003297 0.000001065 15 6 -0.000004153 0.000003468 0.000000839 16 6 -0.000000826 0.000003262 0.000001244 17 6 -0.000000396 0.000004121 0.000001577 18 6 -0.000001090 0.000001819 0.000000553 19 6 -0.000003177 -0.000005962 -0.000002649 20 6 -0.000001613 -0.000000292 -0.000000286 21 6 -0.000000925 0.000000022 -0.000000061 22 6 -0.000001464 -0.000001891 -0.000000856 23 6 -0.000002629 -0.000004065 -0.000001868 24 6 -0.000003411 -0.000004239 -0.000002080 25 6 -0.000002964 -0.000002346 -0.000001342 26 6 0.000000189 0.000000790 0.000000415 27 6 -0.000001270 -0.000000933 -0.000000484 28 6 -0.000001455 -0.000000727 -0.000000462 29 6 -0.000000035 0.000000975 0.000000357 30 6 0.000001336 0.000002781 0.000001259 31 6 0.000001339 0.000002741 0.000001190 32 1 0.000006669 -0.000006820 -0.000001858 33 1 0.000006920 0.000000984 0.000001177 34 1 -0.000001419 -0.000001270 -0.000000556 35 1 -0.000000110 0.000004810 0.000001843 36 1 0.000000131 0.000004959 0.000001925 37 1 0.000000197 0.000001564 0.000000642 38 1 -0.000000789 -0.000001705 -0.000000728 39 1 -0.000004475 -0.000005897 -0.000002835 40 1 -0.000003540 -0.000002536 -0.000001408 41 1 -0.000002354 -0.000002323 -0.000001178 42 1 -0.000000221 0.000001035 0.000000370 43 1 0.000002447 0.000004185 0.000001920 44 1 0.000004129 0.000002411 0.000001416 45 1 0.000003182 0.000000081 0.000000409 46 1 -0.000005100 0.000001773 0.000000092 47 1 -0.000005062 0.000005118 0.000001381 48 1 -0.000004315 0.000003527 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007681 RMS 0.000002833 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 0.000000047 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= -7.73D-12 DEPred=-2.32D-11 R= 3.34D-01 Trust test= 3.34D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00175 0.00236 0.00319 0.00355 0.00688 Eigenvalues --- 0.00848 0.01127 0.01342 0.01683 0.01766 Eigenvalues --- 0.01831 0.01886 0.01940 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02244 Eigenvalues --- 0.02249 0.02256 0.02267 0.02275 0.02282 Eigenvalues --- 0.02297 0.02311 0.02314 0.02324 0.02564 Eigenvalues --- 0.02612 0.02666 0.03838 0.04691 0.04830 Eigenvalues --- 0.04958 0.05117 0.05387 0.05459 0.05607 Eigenvalues --- 0.05697 0.05965 0.05973 0.06582 0.06921 Eigenvalues --- 0.07572 0.08332 0.08537 0.09611 0.12744 Eigenvalues --- 0.15391 0.15562 0.15722 0.15893 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16017 Eigenvalues --- 0.16021 0.16072 0.16146 0.16385 0.17013 Eigenvalues --- 0.19120 0.19418 0.20514 0.22049 0.22240 Eigenvalues --- 0.22793 0.22910 0.23073 0.23602 0.24003 Eigenvalues --- 0.24169 0.24603 0.24954 0.24995 0.25108 Eigenvalues --- 0.25172 0.25662 0.25825 0.26199 0.26297 Eigenvalues --- 0.29493 0.30076 0.30444 0.31292 0.32630 Eigenvalues --- 0.33676 0.34228 0.34744 0.34954 0.35011 Eigenvalues --- 0.35078 0.35147 0.35356 0.35843 0.35949 Eigenvalues --- 0.35974 0.35993 0.36029 0.36079 0.36201 Eigenvalues --- 0.36406 0.36482 0.36581 0.37065 0.38539 Eigenvalues --- 0.39074 0.40156 0.41275 0.42278 0.42913 Eigenvalues --- 0.43184 0.43851 0.46107 0.46266 0.46868 Eigenvalues --- 0.47218 0.47552 0.47604 0.47943 0.48329 Eigenvalues --- 0.48846 0.49403 0.50244 0.52375 0.52697 Eigenvalues --- 0.53502 0.53976 0.54541 0.55860 0.60171 Eigenvalues --- 0.63731 0.67328 1.28681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.93985689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74731661D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 -0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 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 0.000050 0.000004 NO Predicted change in Energy=-2.606565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902640 8.103266 6.707128 2 9 0 -1.697536 11.031080 3.033331 3 9 0 2.321360 9.169069 -0.074005 4 8 0 1.177216 8.315192 4.492720 5 7 0 1.079600 11.286780 4.980637 6 7 0 2.365613 11.070308 5.324540 7 7 0 2.158135 13.025395 4.211688 8 7 0 -0.480596 7.326330 6.511788 9 7 0 3.577267 4.015178 12.028425 10 6 0 2.968228 12.140223 4.843155 11 6 0 0.976828 12.448666 4.315895 12 6 0 0.046939 10.313846 5.240964 13 6 0 0.063463 9.133604 4.239663 14 6 0 -1.258231 8.319406 4.395991 15 6 0 -1.262772 7.089759 3.487165 16 6 0 -1.428027 7.895495 5.824428 17 6 0 -2.170562 7.374844 8.072369 18 6 0 -0.877254 7.027807 7.795489 19 6 0 2.820842 4.525246 11.312944 20 6 0 0.069062 6.385241 8.712453 21 6 0 -0.209571 6.270266 10.078502 22 6 0 0.686207 5.659401 10.933961 23 6 0 1.889850 5.153210 10.432471 24 6 0 2.181569 5.265199 9.070348 25 6 0 1.275855 5.875807 8.223215 26 6 0 0.192923 9.629565 2.812042 27 6 0 1.221429 9.171278 1.995194 28 6 0 1.317932 9.627572 0.693811 29 6 0 0.424513 10.533190 0.153492 30 6 0 -0.603795 11.000373 0.960247 31 6 0 -0.697580 10.542480 2.259121 32 1 0 4.028998 12.289519 4.958761 33 1 0 0.036854 12.824729 3.947827 34 1 0 0.991238 7.853606 5.328400 35 1 0 -2.085157 8.975319 4.125435 36 1 0 -2.727381 7.232244 8.982110 37 1 0 -1.127944 6.671670 10.482402 38 1 0 0.464178 5.577207 11.987843 39 1 0 3.111009 4.872977 8.683951 40 1 0 1.495176 5.957271 7.169221 41 1 0 1.937570 8.464187 2.381876 42 1 0 0.535066 10.864582 -0.868050 43 1 0 -1.328196 11.713700 0.596332 44 1 0 -0.907525 10.831561 5.209670 45 1 0 0.199280 9.921141 6.243410 46 1 0 -0.412475 6.452170 3.721727 47 1 0 -2.178402 6.518462 3.627675 48 1 0 -1.197913 7.387593 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849861 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646907 4.215455 4.784678 0.000000 5 N 5.382729 3.401451 5.619260 3.012959 0.000000 6 N 6.202369 4.664800 5.723719 3.113659 1.348688 7 N 7.487725 4.498001 5.767587 4.819459 2.185705 8 N 2.551095 5.225493 7.390488 2.793354 4.523692 9 N 9.328336 12.568140 13.213959 9.002068 10.430045 10 C 7.364681 5.125917 5.781406 4.238088 2.077062 11 C 6.296886 3.287361 5.642228 4.142104 1.342544 12 C 3.966903 2.903664 5.893420 2.414955 1.442483 13 C 3.993463 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066432 5.789324 2.437370 3.822639 15 C 3.752935 3.991115 5.463650 2.909702 5.033105 16 C 1.731130 4.206513 7.104323 2.955822 4.301278 17 C 1.711847 6.243694 9.474176 4.990567 5.951940 18 C 2.538372 6.275126 8.760427 4.097132 5.467313 19 C 8.171537 11.458342 12.307607 7.973748 9.425941 20 C 3.975418 7.546994 9.488119 4.770626 6.242813 21 C 4.688142 8.632139 10.857351 6.107853 7.267434 22 C 6.059573 9.846681 11.669054 6.984548 8.201476 23 C 6.748998 10.107718 11.256081 6.766581 8.246191 24 C 6.283997 9.205347 9.943789 5.591589 7.362031 25 C 4.971913 7.896378 8.987910 4.458355 6.311216 26 C 5.204209 2.363694 3.615463 2.349699 2.869732 27 C 6.352237 3.613440 2.343382 2.640544 3.661739 28 C 7.503114 4.066477 1.344111 4.021672 4.602896 29 C 7.741100 3.611712 2.347469 4.931021 4.929338 30 C 6.834074 2.344119 3.602761 4.781272 4.367996 31 C 5.531439 1.355745 4.055088 3.669419 3.334517 32 H 8.284269 6.171235 6.162951 4.913770 3.115271 33 H 6.208590 2.657365 5.895588 4.683295 2.125866 34 H 4.138298 4.753229 5.717136 0.972631 3.451873 35 H 2.844977 2.359892 6.090175 3.348693 4.011222 36 H 2.442322 7.133001 10.547715 6.047584 6.851579 37 H 4.410409 8.649714 11.382989 6.625045 7.512782 38 H 6.752954 10.705187 12.721587 8.011358 9.059740 39 H 7.106798 9.642295 9.786815 5.758023 7.679715 40 H 4.915243 7.283031 7.966339 3.581139 5.776354 41 H 6.501207 4.497480 2.583700 2.248554 3.931501 42 H 8.765045 4.498112 2.587686 5.970729 5.889135 43 H 7.270208 2.557605 4.499306 5.745326 5.020146 44 H 3.696817 2.323871 6.411459 3.345486 2.051426 45 H 3.625137 3.890307 6.706606 2.569113 2.057797 46 H 4.223702 4.805381 5.409527 2.567567 5.213885 47 H 3.538241 4.576920 6.401251 3.903424 5.931436 48 H 4.648432 3.724790 4.678698 3.272052 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688251 0.000000 9 N 9.807397 12.012465 7.606791 0.000000 10 C 1.318938 1.355924 6.152422 10.863489 0.000000 11 C 2.201354 1.318697 5.760586 11.720457 2.082982 12 C 2.440383 3.587347 3.289154 9.909896 3.468117 13 C 3.198073 4.419781 2.953776 9.960417 4.223935 14 C 4.643480 5.818234 2.463232 10.008119 5.715029 15 C 5.690861 6.889072 3.133067 10.287475 6.726609 16 C 4.972025 6.463541 1.301552 8.865630 6.189320 17 C 6.464047 8.097604 2.300816 7.744370 7.716465 18 C 5.741393 7.617629 1.376352 6.843715 7.045624 19 C 8.882908 11.095925 6.465034 1.159422 9.993387 20 C 6.221089 8.289316 2.455749 5.377766 7.516413 21 C 7.229947 9.255123 3.729635 4.819519 8.483141 22 C 7.972699 10.080347 4.867823 3.501363 9.181863 23 C 7.831306 10.037002 5.070821 2.586418 9.012309 24 C 6.911168 9.155750 4.228666 3.501534 8.108881 25 C 6.047539 8.245446 2.849232 4.820587 7.316546 26 C 3.620631 4.165661 4.409834 11.310033 4.258069 27 C 4.000002 4.543620 5.167237 11.523934 4.469544 28 C 4.962134 4.962519 6.509936 12.848230 5.123861 29 C 5.549424 5.068085 7.178516 13.908212 5.571892 30 C 5.279141 4.722376 6.658331 13.739679 5.397739 31 C 4.365610 4.258226 5.336279 12.502771 4.761110 32 H 2.094545 2.144705 6.883428 10.892609 1.077444 33 H 3.224353 2.147027 6.088846 12.467509 3.140560 34 H 3.498012 5.418126 1.960797 8.143182 4.745423 35 H 5.063219 5.866522 3.314885 10.914362 6.005701 36 H 7.351676 8.954652 3.340567 7.705721 8.582492 37 H 7.626041 9.512623 4.075956 5.620156 8.859166 38 H 8.842467 10.900165 5.825737 3.483232 10.019482 39 H 7.088594 9.347247 4.861775 3.484066 8.221008 40 H 5.504876 7.690572 2.492031 5.631934 6.768262 41 H 3.954031 4.919500 4.919188 10.748869 4.542400 42 H 6.460758 5.753886 8.246988 14.916045 6.337618 43 H 6.034411 5.190938 7.413504 14.629543 6.056128 44 H 3.283844 3.899635 3.763565 10.633525 4.107116 45 H 2.618760 4.195402 2.695793 8.930710 3.814724 46 H 5.622631 7.074983 2.924592 9.531957 6.711238 47 H 6.651821 7.841352 3.442863 10.486503 7.718122 48 H 5.879542 6.795511 4.132780 11.228148 6.760831 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439430 1.547852 0.000000 14 C 4.696029 2.528881 1.560202 0.000000 15 C 5.866897 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892123 2.503785 1.499654 2.477765 17 C 7.054135 4.644555 4.772184 3.903882 4.682889 18 C 6.703052 4.263541 4.238305 3.656495 4.325982 19 C 10.730315 8.835800 8.880958 8.881369 9.192141 20 C 7.544460 5.242676 5.249703 4.912692 5.438176 21 C 8.531577 6.310159 6.508863 6.131035 6.725067 22 C 9.485641 7.381242 7.567796 7.321306 7.829382 23 C 9.563984 7.548525 7.584860 7.508282 7.869340 24 C 8.698185 6.686528 6.541135 6.558202 6.809144 25 C 7.652388 5.486369 5.286949 5.200039 5.508945 26 C 3.289895 2.527690 1.516851 2.516199 3.004239 27 C 4.023276 3.635920 2.525855 3.555028 3.567906 28 C 4.603739 4.771058 3.793516 4.696174 4.572018 29 C 4.615160 5.106178 4.334281 5.072600 5.081095 30 C 3.981996 4.383984 3.832053 4.406837 4.702390 31 C 3.266115 3.081878 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118825 6.635759 7.563461 33 H 1.077242 2.824330 3.702739 4.709143 5.898400 34 H 4.705310 2.636688 1.919508 2.479207 3.009015 35 H 4.634238 2.753524 2.157468 1.089601 2.153844 36 H 7.918698 5.584737 5.821923 4.936882 5.688568 37 H 8.708017 6.489874 6.815597 6.306854 7.009017 38 H 10.312058 8.254103 8.534801 8.253639 8.805209 39 H 9.001427 7.130619 6.869656 7.025292 7.144975 40 H 7.109737 4.979489 4.552056 4.566371 4.737758 41 H 4.532055 3.894882 2.722456 3.780312 3.654162 42 H 5.438544 6.153181 5.413634 6.115879 6.037335 43 H 4.437167 5.042142 4.676266 5.095442 5.453625 44 H 2.639063 1.086283 2.183298 2.663829 4.134526 45 H 3.272351 1.087347 2.157235 2.846550 4.213218 46 H 6.183944 4.175127 2.772159 2.157894 1.088367 47 H 6.752514 4.686127 3.498494 2.163429 1.088348 48 H 5.818479 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367386 0.000000 19 C 7.715910 6.598155 5.684296 0.000000 20 C 3.586478 2.530798 1.466024 4.218345 0.000000 21 C 4.714143 3.014987 2.496361 3.708415 1.398908 22 C 5.964682 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195449 4.257306 1.426996 2.791350 24 C 5.521198 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761338 2.479099 3.709100 1.398295 26 C 3.835225 6.192000 5.722689 10.257942 6.734674 27 C 4.828072 7.187825 6.530112 10.533955 7.362847 28 C 6.071541 8.466846 7.874735 11.876803 8.739051 29 C 6.522949 8.911688 8.507786 12.898495 9.517754 30 C 5.829227 8.135201 7.910537 12.682025 9.047037 31 C 4.500167 6.782141 6.560227 11.426203 7.714653 32 H 7.059459 8.501949 7.733301 10.105406 8.039391 33 H 5.474017 7.182324 7.017435 11.440147 8.010599 34 H 2.469948 4.213735 3.203083 7.088032 3.802410 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598743 2.934318 37 H 4.825403 2.718412 2.721981 4.570542 2.155826 38 H 6.851465 5.050177 4.634599 2.667579 3.396648 39 H 6.157542 5.876084 4.619404 2.667718 3.397234 40 H 3.756368 4.032720 2.677067 4.580232 2.144418 41 H 4.847867 7.102473 6.268463 9.800990 6.920227 42 H 7.580138 9.971449 9.579792 13.920797 10.586203 43 H 6.474693 8.684836 8.601674 13.554857 9.808986 44 H 3.044558 4.662531 4.599556 9.535213 5.743951 45 H 2.631904 3.929996 3.455322 7.854199 4.314593 46 H 2.745156 4.782289 4.140401 8.473132 5.014350 47 H 2.699075 4.526451 4.395804 9.382362 5.560918 48 H 3.427887 5.713585 5.374944 10.150547 6.475034 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015506 9.053789 8.999347 7.884719 6.674147 27 C 8.706521 9.618799 9.369061 8.138620 7.046371 28 C 10.083511 11.000279 10.732590 9.483804 8.412457 29 C 10.820370 11.833885 11.693965 10.504728 9.356091 30 C 10.279684 11.387057 11.407481 10.316211 9.085426 31 C 8.923715 10.050482 10.126336 9.084713 7.825772 32 H 8.967086 9.530779 9.244694 8.346210 7.705334 33 H 8.978134 10.028443 10.214520 9.380113 8.252369 34 H 5.149017 6.027429 5.843901 4.703075 3.517478 35 H 6.802510 8.064230 8.377822 7.511465 6.139641 36 H 2.909784 4.235108 5.267329 5.289125 4.294385 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286226 9.086852 8.704994 7.418134 6.423302 42 H 11.894925 12.899776 12.734088 11.525443 10.396526 43 H 10.990625 12.148207 12.253386 11.212072 9.951453 44 H 6.708061 7.877737 8.206499 7.445248 6.197427 45 H 5.310742 6.356162 6.568061 5.796450 4.630698 46 H 6.362613 7.338386 7.212634 6.061825 4.842112 47 H 6.749153 7.894668 8.044864 7.085387 5.784798 48 H 7.780643 8.868294 8.852753 7.736786 6.467242 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138019 5.136984 5.711886 6.258404 6.254021 33 H 3.394619 4.308561 4.738312 4.449541 3.558699 34 H 3.181728 3.591588 4.973238 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234988 8.256509 9.528801 9.938570 9.113655 37 H 8.326359 9.154250 10.513619 11.135881 10.473005 38 H 10.034466 10.646305 12.028695 12.830246 12.335282 39 H 8.100597 8.172232 9.469088 10.584139 10.535671 40 H 5.845222 6.097158 7.445365 8.444277 8.269820 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899034 4.197838 5.176411 5.237202 4.263607 45 H 3.443740 4.433331 5.668828 6.124740 5.451742 46 H 3.360040 3.611662 4.716541 5.485214 5.324333 47 H 3.995923 4.610996 5.522542 5.912965 5.448127 48 H 2.664141 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716707 0.000000 33 H 2.932538 4.152789 0.000000 34 H 4.416177 5.389058 5.246799 0.000000 35 H 2.804369 7.004373 4.399140 3.488492 0.000000 36 H 7.763783 9.349440 8.016289 5.250125 5.199813 37 H 9.098941 9.416204 9.050832 5.696635 6.828916 38 H 10.984155 10.352347 10.832869 7.057476 8.936652 39 H 9.376943 8.350140 9.752521 4.963598 8.037999 40 H 7.066924 7.169642 7.724382 2.690477 5.584984 41 H 3.358331 5.064344 5.007919 3.154418 4.414021 42 H 3.376739 6.941883 5.223319 6.904351 5.947249 43 H 2.129389 6.932667 3.785533 6.532424 4.530594 44 H 2.972101 5.153432 2.541027 3.533782 2.451125 45 H 4.130978 4.682550 3.704985 2.395650 3.255619 46 H 4.353290 7.438520 6.392380 2.552613 3.054035 47 H 4.500944 8.579552 6.691701 3.836886 2.508507 48 H 3.199556 7.594905 5.775294 3.652359 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263474 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304112 4.943526 4.291545 0.000000 40 H 4.768869 4.285825 4.942319 2.465971 0.000000 41 H 8.175728 8.844716 10.138054 7.347782 5.422086 42 H 10.993775 12.213881 13.900912 11.566138 9.465794 43 H 9.610537 11.099393 13.062759 11.485278 9.182090 44 H 5.522523 6.719745 8.685242 7.982729 5.776809 45 H 4.826592 5.503602 7.206833 6.318098 4.271854 46 H 5.799908 6.801971 8.358395 6.287485 3.971055 47 H 5.429626 6.936441 8.818254 7.500095 5.133485 48 H 6.718175 8.072320 9.856948 7.990595 5.625240 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246667 4.715720 0.000000 45 H 4.478371 7.181623 6.118491 1.767061 0.000000 46 H 3.371368 6.436868 6.187918 4.651678 4.332077 47 H 4.720073 6.816394 6.074733 4.766619 4.906492 48 H 3.315712 5.103959 4.705250 4.427657 4.777054 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630323150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231798335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000008 -0.000019 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3114 2664. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2978 2430. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000110 0.000005831 0.000002217 2 9 0.000002900 0.000004394 0.000002037 3 9 -0.000002827 -0.000002472 -0.000001301 4 8 -0.000001109 -0.000001377 -0.000000508 5 7 0.000004671 -0.000001268 0.000000095 6 7 0.000004785 -0.000003824 -0.000000827 7 7 0.000007365 -0.000003175 -0.000000306 8 7 -0.000001506 0.000001288 0.000000439 9 7 -0.000003640 -0.000007562 -0.000003354 10 6 0.000006334 -0.000004799 -0.000001120 11 6 0.000006575 -0.000000874 0.000000240 12 6 0.000003142 0.000000519 0.000000592 13 6 0.000000344 0.000000969 0.000000325 14 6 -0.000001097 0.000003248 0.000001165 15 6 -0.000004141 0.000003373 0.000000846 16 6 -0.000001063 0.000003111 0.000001088 17 6 -0.000000083 0.000004110 0.000001561 18 6 -0.000001127 0.000001638 0.000000569 19 6 -0.000003281 -0.000005916 -0.000002700 20 6 -0.000001686 -0.000000141 -0.000000314 21 6 -0.000000782 -0.000000063 -0.000000125 22 6 -0.000001354 -0.000001826 -0.000000943 23 6 -0.000002751 -0.000003982 -0.000001889 24 6 -0.000003578 -0.000004261 -0.000002098 25 6 -0.000002895 -0.000002412 -0.000001201 26 6 0.000000144 0.000000882 0.000000260 27 6 -0.000001325 -0.000000882 -0.000000463 28 6 -0.000001431 -0.000000762 -0.000000513 29 6 -0.000000080 0.000001016 0.000000393 30 6 0.000001367 0.000002726 0.000001281 31 6 0.000001540 0.000002552 0.000001116 32 1 0.000006692 -0.000006788 -0.000001819 33 1 0.000007012 0.000000865 0.000001200 34 1 -0.000001325 -0.000001146 -0.000000713 35 1 -0.000000129 0.000004823 0.000001876 36 1 0.000000153 0.000004945 0.000001961 37 1 0.000000170 0.000001667 0.000000669 38 1 -0.000000758 -0.000001679 -0.000000767 39 1 -0.000004491 -0.000005933 -0.000002830 40 1 -0.000003566 -0.000002582 -0.000001414 41 1 -0.000002348 -0.000002290 -0.000001164 42 1 -0.000000207 0.000001028 0.000000385 43 1 0.000002420 0.000004203 0.000001911 44 1 0.000004174 0.000002350 0.000001441 45 1 0.000003221 0.000000045 0.000000375 46 1 -0.000005155 0.000001798 0.000000075 47 1 -0.000005081 0.000005110 0.000001382 48 1 -0.000004305 0.000003525 0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007562 RMS 0.000002835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000050 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= 1.27D-11 DEPred=-2.61D-11 R=-4.88D-01 Trust test=-4.88D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00236 0.00287 0.00349 0.00692 Eigenvalues --- 0.00843 0.01123 0.01337 0.01683 0.01764 Eigenvalues --- 0.01831 0.01883 0.01940 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02236 0.02242 Eigenvalues --- 0.02250 0.02256 0.02268 0.02275 0.02282 Eigenvalues --- 0.02297 0.02311 0.02314 0.02324 0.02559 Eigenvalues --- 0.02600 0.02664 0.03822 0.04689 0.04831 Eigenvalues --- 0.04965 0.05118 0.05389 0.05452 0.05606 Eigenvalues --- 0.05696 0.05949 0.05976 0.06569 0.06893 Eigenvalues --- 0.07558 0.08302 0.08525 0.09608 0.12730 Eigenvalues --- 0.15298 0.15538 0.15717 0.15895 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16018 0.16073 0.16146 0.16379 0.17030 Eigenvalues --- 0.19126 0.19411 0.20507 0.22051 0.22254 Eigenvalues --- 0.22764 0.22916 0.23071 0.23602 0.24009 Eigenvalues --- 0.24192 0.24609 0.24953 0.24993 0.25112 Eigenvalues --- 0.25175 0.25678 0.25811 0.26167 0.26298 Eigenvalues --- 0.29459 0.30064 0.30427 0.31287 0.32614 Eigenvalues --- 0.33665 0.34240 0.34742 0.34952 0.35010 Eigenvalues --- 0.35074 0.35139 0.35350 0.35841 0.35949 Eigenvalues --- 0.35975 0.35993 0.36029 0.36078 0.36192 Eigenvalues --- 0.36407 0.36484 0.36588 0.37075 0.38542 Eigenvalues --- 0.39078 0.40133 0.41255 0.42283 0.42914 Eigenvalues --- 0.43158 0.43834 0.46109 0.46273 0.46862 Eigenvalues --- 0.47194 0.47518 0.47604 0.47942 0.48313 Eigenvalues --- 0.48849 0.49370 0.50243 0.52348 0.52701 Eigenvalues --- 0.53467 0.53964 0.54524 0.55884 0.60177 Eigenvalues --- 0.63713 0.67386 1.28659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.20764799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16558672D-03 Quartic linear search produced a step of -0.63504. Iteration 1 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 -0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 -0.00000 0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 0.00000 2.56233 R12 2.49198 -0.00000 -0.00000 0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 0.00000 2.45958 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19099 0.00000 -0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 -0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83394 0.00000 -0.00000 0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 -0.00000 0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77038 -0.00000 -0.00000 0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 0.00000 2.69663 R33 2.64355 -0.00000 -0.00000 0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 -0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R37 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 -0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 -0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 -0.00000 0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 -0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 -0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 -0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 -0.00000 0.00000 1.78533 A8 1.95802 0.00000 -0.00000 0.00000 -0.00000 1.95802 A9 2.01149 0.00000 -0.00000 0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 0.00000 2.12124 A11 2.15042 -0.00000 -0.00000 0.00000 -0.00000 2.15042 A12 1.92735 0.00000 -0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 -0.00000 0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 -0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 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0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 0.00000 2.09449 A60 2.08972 -0.00000 -0.00000 0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 -0.00000 0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 -0.00000 0.00000 2.10007 A63 2.10830 -0.00000 -0.00000 0.00000 -0.00000 2.10830 A64 2.08220 0.00000 -0.00000 0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 -0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 0.00000 2.08938 A70 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 -0.00000 0.00000 2.06835 A73 2.07460 -0.00000 -0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 -0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 -0.00000 0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D120 -0.00298 0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 -0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.750989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902628 8.103294 6.707137 2 9 0 -1.697550 11.031067 3.033315 3 9 0 2.321376 9.169076 -0.073995 4 8 0 1.177220 8.315211 4.492730 5 7 0 1.079582 11.286791 4.980643 6 7 0 2.365588 11.070333 5.324581 7 7 0 2.158125 13.025401 4.211692 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577260 4.015140 12.028405 10 6 0 2.968209 12.140245 4.843193 11 6 0 0.976820 12.448666 4.315879 12 6 0 0.046922 10.313855 5.240961 13 6 0 0.063461 9.133611 4.239664 14 6 0 -1.258227 8.319402 4.395990 15 6 0 -1.262753 7.089750 3.487169 16 6 0 -1.428024 7.895496 5.824428 17 6 0 -2.170549 7.374873 8.072378 18 6 0 -0.877248 7.027816 7.795491 19 6 0 2.820838 4.525217 11.312929 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209546 6.270303 10.078507 22 6 0 0.686230 5.659429 10.933962 23 6 0 1.889849 5.153191 10.432460 24 6 0 2.181546 5.265145 9.070330 25 6 0 1.275835 5.875762 8.223201 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221436 9.171285 1.995200 28 6 0 1.317940 9.627573 0.693815 29 6 0 0.424516 10.533181 0.153487 30 6 0 -0.603799 11.000359 0.960235 31 6 0 -0.697586 10.542471 2.259112 32 1 0 4.028975 12.289550 4.958824 33 1 0 0.036852 12.824717 3.947783 34 1 0 0.991240 7.853619 5.328406 35 1 0 -2.085158 8.975307 4.125426 36 1 0 -2.727363 7.232285 8.982124 37 1 0 -1.127899 6.671745 10.482416 38 1 0 0.464218 5.577264 11.987850 39 1 0 3.110967 4.872886 8.683924 40 1 0 1.495139 5.957198 7.169201 41 1 0 1.937582 8.464202 2.381889 42 1 0 0.535071 10.864569 -0.868056 43 1 0 -1.328205 11.713677 0.596315 44 1 0 -0.907545 10.831567 5.209656 45 1 0 0.199255 9.921153 6.243409 46 1 0 -0.412453 6.452169 3.721739 47 1 0 -2.178380 6.518447 3.627677 48 1 0 -1.197890 7.387580 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646899 4.215455 4.784679 0.000000 5 N 5.382698 3.401462 5.619265 3.012952 0.000000 6 N 6.202329 4.664819 5.723754 3.113663 1.348688 7 N 7.487697 4.498018 5.767582 4.819444 2.185705 8 N 2.551095 5.225500 7.390485 2.793355 4.523699 9 N 9.328336 12.568154 13.213946 9.002067 10.430065 10 C 7.364644 5.125938 5.781434 4.238083 2.077062 11 C 6.296863 3.287371 5.642210 4.142087 1.342544 12 C 3.966875 2.903666 5.893422 2.414954 1.442483 13 C 3.993452 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789323 2.437371 3.822639 15 C 3.752953 3.991117 5.463650 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301273 17 C 1.711847 6.243688 9.474173 4.990559 5.951914 18 C 2.538372 6.275128 8.760422 4.097128 5.467305 19 C 8.171537 11.458356 12.307596 7.973748 9.425959 20 C 3.975418 7.547000 9.488112 4.770622 6.242813 21 C 4.688143 8.632135 10.857336 6.107837 7.267408 22 C 6.059574 9.846681 11.669038 6.984535 8.201460 23 C 6.748997 10.107729 11.256071 6.766580 8.246204 24 C 6.283995 9.205368 9.943787 5.591601 7.362071 25 C 4.971911 7.896398 8.987910 4.458369 6.311254 26 C 5.204201 2.363694 3.615463 2.349699 2.869738 27 C 6.352233 3.613441 2.343382 2.640544 3.661743 28 C 7.503111 4.066477 1.344111 4.021672 4.602903 29 C 7.741096 3.611712 2.347469 4.931022 4.929348 30 C 6.834067 2.344118 3.602760 4.781272 4.368008 31 C 5.531431 1.355745 4.055088 3.669419 3.334528 32 H 8.284229 6.171259 6.162995 4.913768 3.115271 33 H 6.208576 2.657363 5.895546 4.683274 2.125866 34 H 4.138290 4.753231 5.717134 0.972631 3.451871 35 H 2.844977 2.359893 6.090175 3.348693 4.011226 36 H 2.442323 7.132993 10.547711 6.047575 6.851547 37 H 4.410411 8.649699 11.382968 6.625020 7.512731 38 H 6.752956 10.705182 12.721566 8.011340 9.059709 39 H 7.106795 9.642323 9.786819 5.758045 7.679778 40 H 4.915240 7.283060 7.966349 3.581173 5.776421 41 H 6.501204 4.497481 2.583701 2.248555 3.931501 42 H 8.765042 4.498112 2.587686 5.970729 5.889147 43 H 7.270201 2.557605 4.499306 5.745326 5.020160 44 H 3.696793 2.323869 6.411456 3.345485 2.051426 45 H 3.625098 3.890306 6.706610 2.569113 2.057795 46 H 4.223717 4.805383 5.409529 2.567569 5.213883 47 H 3.538270 4.576921 6.401251 3.903425 5.931437 48 H 4.648449 3.724792 4.678696 3.272052 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688255 0.000000 9 N 9.807403 12.012483 7.606789 0.000000 10 C 1.318938 1.355924 6.152421 10.863496 0.000000 11 C 2.201354 1.318697 5.760594 11.720482 2.082982 12 C 2.440382 3.587346 3.289166 9.909919 3.468117 13 C 3.198082 4.419777 2.953780 9.960423 4.223939 14 C 4.643484 5.818235 2.463230 10.008115 5.715032 15 C 5.690869 6.889070 3.133055 10.287452 6.726614 16 C 4.972015 6.463537 1.301552 8.865628 6.189312 17 C 6.464005 8.097579 2.300816 7.744370 7.716426 18 C 5.741370 7.617620 1.376351 6.843714 7.045603 19 C 8.882911 11.095940 6.465033 1.159422 9.993390 20 C 6.221074 8.289313 2.455748 5.377766 7.516398 21 C 7.229898 9.255092 3.729633 4.819519 8.483092 22 C 7.972659 10.080324 4.867821 3.501363 9.181823 23 C 7.831304 10.037012 5.070819 2.586418 9.012307 24 C 6.911203 9.155790 4.228666 3.501534 8.108916 25 C 6.047572 8.245482 2.849232 4.820586 7.316579 26 C 3.620655 4.165661 4.409836 11.310035 4.258086 27 C 4.000031 4.543615 5.167236 11.523929 4.469565 28 C 4.962169 4.962520 6.509935 12.848224 5.123890 29 C 5.549460 5.068095 7.178516 13.908211 5.571927 30 C 5.279173 4.722393 6.658333 13.739684 5.397772 31 C 4.365636 4.258239 5.336283 12.502778 4.761136 32 H 2.094545 2.144705 6.883424 10.892607 1.077444 33 H 3.224353 2.147027 6.088857 12.467542 3.140560 34 H 3.498014 5.418118 1.960797 8.143182 4.745419 35 H 5.063225 5.866528 3.314886 10.914362 6.005709 36 H 7.351625 8.954619 3.340567 7.705720 8.582445 37 H 7.625962 9.512564 4.075953 5.620156 8.859087 38 H 8.842408 10.900124 5.825735 3.483232 10.019422 39 H 7.088661 9.347313 4.861776 3.484066 8.221076 40 H 5.504948 7.690637 2.492033 5.631934 6.768332 41 H 3.954055 4.919487 4.919185 10.748859 4.542412 42 H 6.460796 5.753897 8.246987 14.916042 6.337655 43 H 6.034443 5.190960 7.413507 14.629551 6.056163 44 H 3.283842 3.899638 3.763582 10.633555 4.107116 45 H 2.618752 4.195402 2.695804 8.930738 3.814719 46 H 5.622638 7.074977 2.924575 9.531926 6.711240 47 H 6.651827 7.841352 3.442849 10.486476 7.718126 48 H 5.879556 6.795511 4.132770 11.228124 6.760842 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439421 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503784 1.499654 2.477765 17 C 7.054119 4.644536 4.772176 3.903883 4.682898 18 C 6.703050 4.263539 4.238303 3.656494 4.325978 19 C 10.730338 8.835821 8.880963 8.881366 9.192119 20 C 7.544466 5.242684 5.249704 4.912690 5.438165 21 C 8.531560 6.310146 6.508852 6.131031 6.725063 22 C 9.485631 7.381237 7.567788 7.321302 7.829373 23 C 9.564002 7.548542 7.584864 7.508278 7.869321 24 C 8.698226 6.686566 6.541151 6.558200 6.809116 25 C 7.652427 5.486406 5.286965 5.200038 5.508919 26 C 3.289885 2.527691 1.516852 2.516199 3.004240 27 C 4.023259 3.635921 2.525856 3.555029 3.567907 28 C 4.603724 4.771060 3.793516 4.696174 4.572018 29 C 4.615152 5.106180 4.334281 5.072600 5.081095 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118832 6.635764 7.563469 33 H 1.077242 2.824330 3.702724 4.709138 5.898388 34 H 4.705302 2.636692 1.919509 2.479205 3.009009 35 H 4.634242 2.753524 2.157469 1.089601 2.153845 36 H 7.918677 5.584714 5.821913 4.936883 5.688579 37 H 8.707975 6.489840 6.815576 6.306849 7.009022 38 H 10.312035 8.254087 8.534788 8.253635 8.805204 39 H 9.001490 7.130674 6.869681 7.025290 7.144940 40 H 7.109800 4.979548 4.552087 4.566370 4.737721 41 H 4.532034 3.894882 2.722456 3.780313 3.654163 42 H 5.438537 6.153183 5.413634 6.115879 6.037335 43 H 4.437173 5.042144 4.676266 5.095442 5.453625 44 H 2.639068 1.086283 2.183298 2.663832 4.134528 45 H 3.272354 1.087347 2.157234 2.846545 4.213214 46 H 6.183935 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818473 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734673 27 C 4.828071 7.187820 6.530108 10.533950 7.362843 28 C 6.071540 8.466842 7.874731 11.876797 8.739046 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682029 9.047038 31 C 4.500166 6.782136 6.560227 11.426209 7.714655 32 H 7.059449 8.501903 7.733275 10.105400 8.039369 33 H 5.474019 7.182319 7.017443 11.440177 8.010614 34 H 2.469945 4.213727 3.203078 7.088032 3.802407 35 H 2.117646 4.259943 4.326793 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677065 4.580232 2.144417 41 H 4.847866 7.102468 6.268457 9.800981 6.920220 42 H 7.580137 9.971445 9.579789 13.920794 10.586201 43 H 6.474692 8.684831 8.601674 13.554864 9.808989 44 H 3.044561 4.662519 4.599563 9.535241 5.743966 45 H 2.631895 3.929967 3.455317 7.854225 4.314601 46 H 2.745155 4.782295 4.140393 8.473103 5.014334 47 H 2.699076 4.526467 4.395802 9.382337 5.560907 48 H 3.427887 5.713593 5.374940 10.150524 6.475023 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999349 7.884731 6.674159 27 C 8.706507 9.618787 9.369056 8.138624 7.046377 28 C 10.083498 11.000266 10.732585 9.483807 8.412462 29 C 10.820359 11.833875 11.693963 10.504734 9.356098 30 C 10.279676 11.387051 11.407483 10.316223 9.085438 31 C 8.923707 10.050477 10.126341 9.084727 7.825786 32 H 8.967025 9.530725 9.244683 8.346241 7.705362 33 H 8.978131 10.028447 10.214546 9.380157 8.252409 34 H 5.149003 6.027418 5.843901 4.703087 3.517492 35 H 6.802510 8.064230 8.377823 7.511467 6.139642 36 H 2.909788 4.235111 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286210 9.086836 8.704985 7.418135 6.423306 42 H 11.894914 12.899766 12.734085 11.525448 10.396532 43 H 10.990618 12.148203 12.253391 11.212085 9.951466 44 H 6.708058 7.877741 8.206524 7.445289 6.197467 45 H 5.310725 6.356157 6.568083 5.796497 4.630744 46 H 6.362605 7.338372 7.212607 6.061788 4.842078 47 H 6.749155 7.894664 8.044842 7.085351 5.784763 48 H 7.780638 8.868284 8.852733 7.736759 6.467217 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138043 5.137014 5.711928 6.258451 6.254064 33 H 3.394592 4.308525 4.738272 4.449505 3.558673 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234981 8.256504 9.528796 9.938565 9.113649 37 H 8.326339 9.154229 10.513599 11.135863 10.472989 38 H 10.034452 10.646287 12.028677 12.830231 12.335271 39 H 8.100617 8.172245 9.469099 10.584153 10.535690 40 H 5.845246 6.097176 7.445380 8.444293 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197836 5.176409 5.237200 4.263605 45 H 3.443741 4.433333 5.668831 6.124742 5.451743 46 H 3.360042 3.611665 4.716543 5.485216 5.324335 47 H 3.995923 4.610996 5.522542 5.912964 5.448126 48 H 2.664141 3.038841 3.795237 4.214879 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716739 0.000000 33 H 2.932517 4.152789 0.000000 34 H 4.416178 5.389054 5.246789 0.000000 35 H 2.804370 7.004382 4.399141 3.488491 0.000000 36 H 7.763777 9.349383 8.016282 5.250116 5.199814 37 H 9.098924 9.416111 9.050809 5.696612 6.828913 38 H 10.984144 10.352270 10.832863 7.057460 8.936651 39 H 9.376965 8.350210 9.752581 4.963619 8.038001 40 H 7.066948 7.169712 7.724439 2.690512 5.584986 41 H 3.358331 5.064366 5.007883 3.154416 4.414021 42 H 3.376739 6.941935 5.223285 6.904350 5.947249 43 H 2.129389 6.932711 3.785515 6.532424 4.530594 44 H 2.972099 5.153431 2.541035 3.533788 2.451127 45 H 4.130979 4.682544 3.704991 2.395656 3.255613 46 H 4.353292 7.438526 6.392365 2.552605 3.054035 47 H 4.500943 8.579559 6.691693 3.836881 2.508507 48 H 3.199557 7.594921 5.775277 3.652352 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175722 8.844694 10.138033 7.347791 5.422102 42 H 10.993772 12.213863 13.900897 11.566150 9.465808 43 H 9.610532 11.099378 13.062750 11.485299 9.182111 44 H 5.522507 6.719722 8.685237 7.982784 5.776865 45 H 4.826558 5.503559 7.206815 6.318162 4.271925 46 H 5.799917 6.801972 8.358385 6.287440 3.971007 47 H 5.429646 6.936458 8.818257 7.500046 5.133433 48 H 6.718186 8.072323 9.856942 7.990561 5.625206 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371371 6.436870 6.187919 4.651681 4.332073 47 H 4.720073 6.816392 6.074732 4.766621 4.906487 48 H 3.315711 5.103959 4.705251 4.427659 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630090903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231566107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000002 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3189 386. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000102 0.000005757 0.000002257 2 9 0.000002930 0.000004343 0.000002029 3 9 -0.000002829 -0.000002477 -0.000001285 4 8 -0.000001103 -0.000001356 -0.000000638 5 7 0.000004909 -0.000001294 0.000000082 6 7 0.000004643 -0.000003777 -0.000000943 7 7 0.000007523 -0.000003121 -0.000000314 8 7 -0.000001475 0.000001322 0.000000309 9 7 -0.000003675 -0.000007516 -0.000003364 10 6 0.000006297 -0.000004820 -0.000001109 11 6 0.000006483 -0.000000923 0.000000427 12 6 0.000003212 0.000000598 0.000000608 13 6 0.000000262 0.000000722 0.000000335 14 6 -0.000001165 0.000003230 0.000001115 15 6 -0.000004127 0.000003424 0.000000848 16 6 -0.000000885 0.000003185 0.000001162 17 6 -0.000000289 0.000004126 0.000001569 18 6 -0.000001099 0.000001746 0.000000489 19 6 -0.000003246 -0.000005946 -0.000002707 20 6 -0.000001611 -0.000000237 -0.000000257 21 6 -0.000000889 -0.000000026 -0.000000097 22 6 -0.000001363 -0.000001884 -0.000000901 23 6 -0.000002670 -0.000004028 -0.000001879 24 6 -0.000003481 -0.000004259 -0.000002034 25 6 -0.000002925 -0.000002356 -0.000001281 26 6 0.000000168 0.000000855 0.000000356 27 6 -0.000001284 -0.000000892 -0.000000525 28 6 -0.000001373 -0.000000797 -0.000000472 29 6 -0.000000100 0.000001017 0.000000386 30 6 0.000001377 0.000002761 0.000001205 31 6 0.000001412 0.000002672 0.000001204 32 1 0.000006680 -0.000006798 -0.000001844 33 1 0.000006935 0.000000897 0.000001170 34 1 -0.000001339 -0.000001194 -0.000000622 35 1 -0.000000116 0.000004838 0.000001862 36 1 0.000000144 0.000004948 0.000001940 37 1 0.000000177 0.000001613 0.000000647 38 1 -0.000000778 -0.000001700 -0.000000747 39 1 -0.000004490 -0.000005903 -0.000002828 40 1 -0.000003564 -0.000002547 -0.000001408 41 1 -0.000002350 -0.000002313 -0.000001177 42 1 -0.000000216 0.000001034 0.000000376 43 1 0.000002440 0.000004192 0.000001920 44 1 0.000004111 0.000002371 0.000001405 45 1 0.000003177 0.000000084 0.000000419 46 1 -0.000005140 0.000001783 0.000000078 47 1 -0.000005083 0.000005105 0.000001378 48 1 -0.000004320 0.000003541 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007523 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000015 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= -3.46D-11 DEPred=-2.75D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00178 0.00236 0.00312 0.00351 0.00689 Eigenvalues --- 0.00845 0.01127 0.01336 0.01684 0.01767 Eigenvalues --- 0.01832 0.01886 0.01941 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02243 Eigenvalues --- 0.02250 0.02256 0.02268 0.02275 0.02282 Eigenvalues --- 0.02297 0.02311 0.02314 0.02324 0.02563 Eigenvalues --- 0.02610 0.02668 0.03843 0.04692 0.04830 Eigenvalues --- 0.04961 0.05118 0.05387 0.05457 0.05607 Eigenvalues --- 0.05697 0.05964 0.05981 0.06579 0.06935 Eigenvalues --- 0.07569 0.08336 0.08530 0.09614 0.12745 Eigenvalues --- 0.15358 0.15564 0.15734 0.15893 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16021 0.16074 0.16148 0.16394 0.17028 Eigenvalues --- 0.19132 0.19419 0.20504 0.22051 0.22242 Eigenvalues --- 0.22802 0.22912 0.23076 0.23603 0.24006 Eigenvalues --- 0.24174 0.24605 0.24953 0.24996 0.25110 Eigenvalues --- 0.25170 0.25683 0.25827 0.26209 0.26316 Eigenvalues --- 0.29515 0.30068 0.30448 0.31318 0.32629 Eigenvalues --- 0.33679 0.34212 0.34751 0.34954 0.35010 Eigenvalues --- 0.35078 0.35147 0.35357 0.35843 0.35949 Eigenvalues --- 0.35975 0.35993 0.36029 0.36082 0.36200 Eigenvalues --- 0.36407 0.36483 0.36585 0.37074 0.38537 Eigenvalues --- 0.39074 0.40159 0.41273 0.42283 0.42914 Eigenvalues --- 0.43179 0.43854 0.46109 0.46270 0.46870 Eigenvalues --- 0.47215 0.47539 0.47609 0.47947 0.48327 Eigenvalues --- 0.48846 0.49416 0.50263 0.52355 0.52703 Eigenvalues --- 0.53506 0.53956 0.54533 0.55856 0.60174 Eigenvalues --- 0.63720 0.67324 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.09199121D-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= 1.77781106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 -0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13833 D30 1.25041 0.00000 0.00000 0.00001 0.00001 1.25042 D31 -2.92161 -0.00000 0.00000 0.00001 0.00001 -2.92160 D32 -0.81036 0.00000 0.00000 0.00001 0.00001 -0.81036 D33 -2.92510 0.00000 0.00000 0.00001 0.00001 -2.92510 D34 -0.81393 0.00000 0.00000 0.00001 0.00001 -0.81393 D35 1.29731 0.00000 0.00000 0.00001 0.00001 1.29732 D36 -0.84129 0.00000 0.00000 0.00001 0.00001 -0.84128 D37 1.26988 0.00000 0.00000 0.00001 0.00001 1.26989 D38 -2.90206 0.00000 0.00000 0.00001 0.00001 -2.90206 D39 -0.98088 -0.00000 0.00000 0.00000 0.00000 -0.98088 D40 1.14404 -0.00000 0.00000 0.00000 0.00000 1.14404 D41 -3.07596 0.00000 0.00000 0.00000 0.00000 -3.07596 D42 -3.08329 0.00000 0.00000 -0.00000 -0.00000 -3.08329 D43 -0.95837 0.00000 0.00000 -0.00000 -0.00000 -0.95837 D44 1.10481 0.00000 0.00000 -0.00000 -0.00000 1.10481 D45 1.07355 0.00000 0.00000 -0.00000 -0.00000 1.07355 D46 -3.08472 -0.00000 0.00000 0.00000 0.00000 -3.08472 D47 -1.02153 0.00000 0.00000 0.00000 0.00000 -1.02153 D48 0.08562 0.00000 0.00000 -0.00000 -0.00000 0.08562 D49 -3.06268 0.00000 0.00000 0.00000 0.00000 -3.06268 D50 2.17410 -0.00000 0.00000 -0.00000 -0.00000 2.17410 D51 -0.97420 -0.00000 0.00000 0.00000 0.00000 -0.97420 D52 -2.00608 0.00000 0.00000 -0.00000 -0.00000 -2.00608 D53 1.12881 0.00000 0.00000 0.00000 0.00000 1.12881 D54 1.02067 -0.00000 0.00000 -0.00000 -0.00000 1.02067 D55 3.11473 0.00000 0.00000 -0.00000 -0.00000 3.11473 D56 -1.07335 -0.00000 0.00000 -0.00000 -0.00000 -1.07335 D57 -1.10449 -0.00000 0.00000 -0.00000 -0.00000 -1.10449 D58 0.98957 -0.00000 0.00000 -0.00000 -0.00000 0.98957 D59 3.08467 -0.00000 0.00000 -0.00000 -0.00000 3.08467 D60 3.09667 0.00000 0.00000 -0.00000 -0.00000 3.09667 D61 -1.09246 0.00000 0.00000 -0.00000 -0.00000 -1.09246 D62 1.00264 0.00000 0.00000 -0.00000 -0.00000 1.00264 D63 2.30001 0.00000 0.00000 0.00002 0.00002 2.30004 D64 -0.85168 0.00000 0.00000 0.00002 0.00002 -0.85166 D65 -1.84292 0.00000 0.00000 0.00002 0.00002 -1.84289 D66 1.28858 0.00000 0.00000 0.00002 0.00002 1.28860 D67 0.24786 0.00000 0.00000 0.00002 0.00002 0.24788 D68 -2.90383 0.00000 0.00000 0.00002 0.00002 -2.90381 D69 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D70 3.13955 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D71 3.11474 0.00000 0.00000 0.00000 0.00000 3.11474 D72 -0.01886 -0.00000 0.00000 0.00000 0.00000 -0.01886 D73 2.95050 0.00000 0.00000 0.00002 0.00002 2.95051 D74 -0.18991 0.00000 0.00000 0.00002 0.00002 -0.18989 D75 -0.19949 0.00000 0.00000 0.00002 0.00002 -0.19947 D76 2.94329 0.00000 0.00000 0.00002 0.00002 2.94331 D77 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D78 -0.01736 0.00000 0.00000 0.00000 0.00000 -0.01736 D79 -0.00486 -0.00000 0.00000 0.00000 0.00000 -0.00486 D80 3.12306 0.00000 0.00000 0.00000 0.00000 3.12306 D81 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D82 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D83 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D84 3.13682 0.00000 0.00000 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-0.00905 D103 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000026 0.000004 NO Predicted change in Energy=-6.644386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902638 8.103270 6.707129 2 9 0 -1.697538 11.031078 3.033329 3 9 0 2.321363 9.169072 -0.074004 4 8 0 1.177217 8.315194 4.492721 5 7 0 1.079597 11.286780 4.980639 6 7 0 2.365609 11.070310 5.324545 7 7 0 2.158132 13.025396 4.211690 8 7 0 -0.480596 7.326327 6.511786 9 7 0 3.577265 4.015174 12.028423 10 6 0 2.968225 12.140226 4.843161 11 6 0 0.976826 12.448665 4.315894 12 6 0 0.046937 10.313845 5.240964 13 6 0 0.063463 9.133604 4.239663 14 6 0 -1.258230 8.319404 4.395990 15 6 0 -1.262769 7.089756 3.487164 16 6 0 -1.428027 7.895493 5.824427 17 6 0 -2.170560 7.374850 8.072370 18 6 0 -0.877253 7.027808 7.795489 19 6 0 2.820841 4.525243 11.312943 20 6 0 0.069062 6.385242 8.712453 21 6 0 -0.209566 6.270275 10.078503 22 6 0 0.686212 5.659409 10.933962 23 6 0 1.889850 5.153208 10.432469 24 6 0 2.181564 5.265189 9.070345 25 6 0 1.275851 5.875797 8.223212 26 6 0 0.192923 9.629565 2.812042 27 6 0 1.221430 9.171279 1.995194 28 6 0 1.317933 9.627573 0.693811 29 6 0 0.424514 10.533190 0.153492 30 6 0 -0.603795 11.000372 0.960246 31 6 0 -0.697581 10.542479 2.259120 32 1 0 4.028994 12.289524 4.958770 33 1 0 0.036851 12.824727 3.947824 34 1 0 0.991239 7.853606 5.328400 35 1 0 -2.085157 8.975317 4.125433 36 1 0 -2.727377 7.232252 8.982112 37 1 0 -1.127935 6.671687 10.482404 38 1 0 0.464186 5.577222 11.987845 39 1 0 3.111000 4.872959 8.683947 40 1 0 1.495168 5.957254 7.169217 41 1 0 1.937572 8.464189 2.381877 42 1 0 0.535068 10.864583 -0.868050 43 1 0 -1.328196 11.713698 0.596331 44 1 0 -0.907528 10.831559 5.209669 45 1 0 0.199278 9.921140 6.243410 46 1 0 -0.412472 6.452168 3.721728 47 1 0 -2.178399 6.518459 3.627673 48 1 0 -1.197909 7.387590 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849859 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646906 4.215455 4.784679 0.000000 5 N 5.382722 3.401452 5.619260 3.012958 0.000000 6 N 6.202362 4.664802 5.723723 3.113659 1.348688 7 N 7.487718 4.498002 5.767586 4.819458 2.185705 8 N 2.551095 5.225494 7.390488 2.793354 4.523693 9 N 9.328336 12.568141 13.213958 9.002067 10.430046 10 C 7.364674 5.125918 5.781409 4.238088 2.077062 11 C 6.296880 3.287362 5.642227 4.142101 1.342544 12 C 3.966897 2.903664 5.893421 2.414955 1.442483 13 C 3.993461 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752939 3.991116 5.463650 2.909703 5.033106 16 C 1.731130 4.206514 7.104324 2.955822 4.301277 17 C 1.711847 6.243692 9.474176 4.990566 5.951934 18 C 2.538372 6.275126 8.760427 4.097132 5.467310 19 C 8.171537 11.458343 12.307607 7.973748 9.425942 20 C 3.975418 7.546994 9.488118 4.770625 6.242811 21 C 4.688142 8.632136 10.857349 6.107849 7.267426 22 C 6.059573 9.846679 11.669052 6.984545 8.201470 23 C 6.748998 10.107719 11.256081 6.766581 8.246191 24 C 6.283996 9.205350 9.943791 5.591592 7.362037 25 C 4.971913 7.896382 8.987912 4.458358 6.311223 26 C 5.204208 2.363694 3.615463 2.349699 2.869733 27 C 6.352237 3.613441 2.343382 2.640544 3.661740 28 C 7.503113 4.066477 1.344111 4.021673 4.602897 29 C 7.741099 3.611712 2.347469 4.931022 4.929339 30 C 6.834072 2.344119 3.602761 4.781272 4.367997 31 C 5.531437 1.355745 4.055088 3.669419 3.334518 32 H 8.284262 6.171237 6.162957 4.913769 3.115271 33 H 6.208584 2.657364 5.895583 4.683293 2.125866 34 H 4.138297 4.753230 5.717136 0.972631 3.451873 35 H 2.844977 2.359893 6.090175 3.348693 4.011223 36 H 2.442323 7.132998 10.547715 6.047583 6.851572 37 H 4.410409 8.649708 11.382985 6.625040 7.512769 38 H 6.752954 10.705183 12.721584 8.011354 9.059731 39 H 7.106797 9.642300 9.786819 5.758028 7.679726 40 H 4.915243 7.283037 7.966343 3.581146 5.776367 41 H 6.501207 4.497481 2.583700 2.248555 3.931501 42 H 8.765045 4.498112 2.587686 5.970729 5.889137 43 H 7.270207 2.557605 4.499306 5.745326 5.020148 44 H 3.696811 2.323871 6.411459 3.345485 2.051426 45 H 3.625130 3.890307 6.706606 2.569112 2.057796 46 H 4.223704 4.805383 5.409529 2.567568 5.213885 47 H 3.538247 4.576921 6.401252 3.903425 5.931437 48 H 4.648436 3.724791 4.678698 3.272052 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688251 0.000000 9 N 9.807397 12.012466 7.606790 0.000000 10 C 1.318938 1.355924 6.152422 10.863489 0.000000 11 C 2.201354 1.318697 5.760587 11.720459 2.082982 12 C 2.440383 3.587347 3.289155 9.909898 3.468117 13 C 3.198074 4.419781 2.953776 9.960418 4.223935 14 C 4.643480 5.818234 2.463231 10.008119 5.715029 15 C 5.690862 6.889072 3.133065 10.287472 6.726610 16 C 4.972024 6.463540 1.301552 8.865630 6.189319 17 C 6.464039 8.097598 2.300816 7.744370 7.716457 18 C 5.741389 7.617626 1.376351 6.843715 7.045620 19 C 8.882907 11.095926 6.465034 1.159422 9.993386 20 C 6.221086 8.289314 2.455748 5.377766 7.516409 21 C 7.229937 9.255114 3.729634 4.819519 8.483130 22 C 7.972690 10.080339 4.867823 3.501363 9.181853 23 C 7.831305 10.037002 5.070821 2.586418 9.012308 24 C 6.911174 9.155757 4.228666 3.501534 8.108888 25 C 6.047546 8.245452 2.849232 4.820587 7.316553 26 C 3.620634 4.165661 4.409834 11.310033 4.258070 27 C 4.000005 4.543619 5.167238 11.523934 4.469547 28 C 4.962138 4.962520 6.509936 12.848230 5.123864 29 C 5.549428 5.068086 7.178517 13.908212 5.571896 30 C 5.279144 4.722378 6.658332 13.739680 5.397742 31 C 4.365612 4.258227 5.336280 12.502772 4.761112 32 H 2.094545 2.144705 6.883428 10.892608 1.077444 33 H 3.224353 2.147027 6.088847 12.467511 3.140560 34 H 3.498013 5.418126 1.960797 8.143182 4.745423 35 H 5.063219 5.866522 3.314885 10.914362 6.005702 36 H 7.351666 8.954643 3.340567 7.705720 8.582483 37 H 7.626024 9.512607 4.075955 5.620156 8.859148 38 H 8.842454 10.900153 5.825737 3.483232 10.019468 39 H 7.088607 9.347260 4.861776 3.484066 8.221022 40 H 5.504891 7.690586 2.492032 5.631934 6.768277 41 H 3.954033 4.919499 4.919188 10.748869 4.542401 42 H 6.460762 5.753887 8.246988 14.916045 6.337622 43 H 6.034415 5.190940 7.413505 14.629544 6.056131 44 H 3.283844 3.899635 3.763566 10.633526 4.107116 45 H 2.618759 4.195402 2.695794 8.930711 3.814723 46 H 5.622633 7.074983 2.924589 9.531953 6.711239 47 H 6.651822 7.841352 3.442861 10.486501 7.718122 48 H 5.879543 6.795511 4.132779 11.228145 6.760832 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439429 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866897 3.896908 2.549992 1.529058 0.000000 16 C 5.365665 2.892123 2.503785 1.499654 2.477765 17 C 7.054130 4.644550 4.772182 3.903882 4.682892 18 C 6.703050 4.263539 4.238304 3.656495 4.325982 19 C 10.730316 8.835801 8.880958 8.881369 9.192138 20 C 7.544459 5.242676 5.249703 4.912691 5.438175 21 C 8.531570 6.310153 6.508860 6.131034 6.725067 22 C 9.485635 7.381238 7.567793 7.321305 7.829381 23 C 9.563984 7.548525 7.584860 7.508281 7.869338 24 C 8.698191 6.686533 6.541138 6.558202 6.809140 25 C 7.652394 5.486374 5.286952 5.200040 5.508942 26 C 3.289894 2.527690 1.516852 2.516199 3.004240 27 C 4.023275 3.635920 2.525856 3.555029 3.567907 28 C 4.603737 4.771058 3.793516 4.696174 4.572019 29 C 4.615159 5.106178 4.334281 5.072600 5.081096 30 C 3.981996 4.383985 3.832053 4.406837 4.702391 31 C 3.266114 3.081878 2.546893 3.134103 3.707941 32 H 3.123194 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824330 3.702737 4.709142 5.898399 34 H 4.705310 2.636688 1.919508 2.479207 3.009014 35 H 4.634238 2.753524 2.157469 1.089601 2.153844 36 H 7.918691 5.584731 5.821920 4.936882 5.688570 37 H 8.708004 6.489864 6.815591 6.306852 7.009019 38 H 10.312049 8.254096 8.534797 8.253638 8.805209 39 H 9.001439 7.130628 6.869661 7.025292 7.144970 40 H 7.109750 4.979500 4.552062 4.566371 4.737752 41 H 4.532053 3.894882 2.722456 3.780313 3.654163 42 H 5.438543 6.153182 5.413634 6.115879 6.037336 43 H 4.437168 5.042142 4.676266 5.095443 5.453626 44 H 2.639063 1.086283 2.183298 2.663829 4.134526 45 H 3.272351 1.087347 2.157234 2.846550 4.213217 46 H 6.183943 4.175127 2.772160 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088348 48 H 5.818479 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014987 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195448 4.257306 1.426996 2.791349 24 C 5.521198 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191999 5.722688 10.257942 6.734673 27 C 4.828072 7.187825 6.530112 10.533955 7.362847 28 C 6.071541 8.466846 7.874735 11.876803 8.739050 29 C 6.522949 8.911687 8.507786 12.898495 9.517754 30 C 5.829227 8.135200 7.910537 12.682025 9.047037 31 C 4.500167 6.782140 6.560227 11.426203 7.714653 32 H 7.059458 8.501941 7.733297 10.105405 8.039387 33 H 5.474016 7.182319 7.017434 11.440149 8.010599 34 H 2.469948 4.213734 3.203082 7.088032 3.802410 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718413 2.721981 4.570542 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396648 39 H 6.157543 5.876084 4.619404 2.667718 3.397234 40 H 3.756368 4.032719 2.677067 4.580232 2.144418 41 H 4.847867 7.102472 6.268462 9.800989 6.920227 42 H 7.580138 9.971448 9.579791 13.920797 10.586203 43 H 6.474693 8.684834 8.601674 13.554858 9.808986 44 H 3.044557 4.662526 4.599554 9.535214 5.743950 45 H 2.631902 3.929990 3.455320 7.854200 4.314592 46 H 2.745156 4.782290 4.140400 8.473128 5.014348 47 H 2.699075 4.526455 4.395805 9.382360 5.560918 48 H 3.427887 5.713587 5.374943 10.150544 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015503 9.053787 8.999347 7.884722 6.674150 27 C 8.706518 9.618797 9.369060 8.138622 7.046373 28 C 10.083508 11.000276 10.732590 9.483806 8.412459 29 C 10.820368 11.833882 11.693964 10.504730 9.356093 30 C 10.279681 11.387055 11.407481 10.316214 9.085429 31 C 8.923712 10.050479 10.126336 9.084716 7.825775 32 H 8.967074 9.530768 9.244692 8.346217 7.705340 33 H 8.978128 10.028438 10.214521 9.380119 8.252375 34 H 5.149015 6.027427 5.843901 4.703078 3.517481 35 H 6.802510 8.064230 8.377822 7.511466 6.139641 36 H 2.909784 4.235108 5.267328 5.289124 4.294384 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286224 9.086850 8.704993 7.418136 6.423305 42 H 11.894922 12.899774 12.734088 11.525445 10.396528 43 H 10.990622 12.148204 12.253386 11.212074 9.951456 44 H 6.708055 7.877732 8.206500 7.445253 6.197432 45 H 5.310735 6.356157 6.568061 5.796456 4.630704 46 H 6.362613 7.338385 7.212630 6.061820 4.842107 47 H 6.749155 7.894670 8.044862 7.085383 5.784794 48 H 7.780643 8.868293 8.852751 7.736782 6.467238 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138021 5.136988 5.711891 6.258409 6.254026 33 H 3.394616 4.308558 4.738307 4.449537 3.558696 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234987 8.256508 9.528800 9.938569 9.113653 37 H 8.326354 9.154246 10.513614 11.135876 10.473000 38 H 10.034462 10.646302 12.028692 12.830242 12.335278 39 H 8.100602 8.172236 9.469092 10.584144 10.535676 40 H 5.845228 6.097164 7.445370 8.444282 8.269826 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899035 4.197838 5.176411 5.237203 4.263608 45 H 3.443740 4.433331 5.668828 6.124740 5.451742 46 H 3.360042 3.611665 4.716543 5.485216 5.324335 47 H 3.995923 4.610996 5.522543 5.912966 5.448128 48 H 2.664141 3.038842 3.795238 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716711 0.000000 33 H 2.932536 4.152789 0.000000 34 H 4.416178 5.389058 5.246798 0.000000 35 H 2.804370 7.004374 4.399139 3.488492 0.000000 36 H 7.763781 9.349429 8.016283 5.250124 5.199813 37 H 9.098936 9.416185 9.050821 5.696630 6.828914 38 H 10.984151 10.352331 10.832861 7.057473 8.936651 39 H 9.376948 8.350155 9.752531 4.963602 8.038000 40 H 7.066930 7.169658 7.724393 2.690485 5.584985 41 H 3.358331 5.064347 5.007915 3.154418 4.414021 42 H 3.376739 6.941888 5.223316 6.904351 5.947250 43 H 2.129389 6.932671 3.785531 6.532424 4.530594 44 H 2.972101 5.153432 2.541029 3.533782 2.451125 45 H 4.130979 4.682549 3.704986 2.395650 3.255618 46 H 4.353292 7.438522 6.392379 2.552612 3.054035 47 H 4.500944 8.579553 6.691700 3.836886 2.508507 48 H 3.199557 7.594907 5.775292 3.652357 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263476 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304111 4.943526 4.291545 0.000000 40 H 4.768868 4.285825 4.942320 2.465971 0.000000 41 H 8.175727 8.844712 10.138050 7.347786 5.422091 42 H 10.993774 12.213876 13.900909 11.566142 9.465799 43 H 9.610535 11.099388 13.062755 11.485282 9.182095 44 H 5.522516 6.719735 8.685236 7.982737 5.776818 45 H 4.826584 5.503590 7.206825 6.318107 4.271866 46 H 5.799910 6.801972 8.358394 6.287478 3.971048 47 H 5.429631 6.936446 8.818257 7.500088 5.133477 48 H 6.718178 8.072321 9.856948 7.990590 5.625235 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246667 4.715721 0.000000 45 H 4.478371 7.181623 6.118492 1.767061 0.000000 46 H 3.371370 6.436870 6.187920 4.651679 4.332076 47 H 4.720073 6.816394 6.074734 4.766619 4.906492 48 H 3.315712 5.103960 4.705252 4.427658 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630925904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232401084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000007 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 844. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 844. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3023 764. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000122 0.000005804 0.000002233 2 9 0.000002913 0.000004353 0.000002042 3 9 -0.000002811 -0.000002483 -0.000001305 4 8 -0.000001113 -0.000001401 -0.000000627 5 7 0.000004639 -0.000001316 0.000000085 6 7 0.000004706 -0.000003763 -0.000000862 7 7 0.000007468 -0.000003176 -0.000000326 8 7 -0.000001493 0.000001254 0.000000397 9 7 -0.000003625 -0.000007562 -0.000003338 10 6 0.000006372 -0.000004737 -0.000001112 11 6 0.000006569 -0.000000928 0.000000327 12 6 0.000003153 0.000000568 0.000000610 13 6 0.000000301 0.000000897 0.000000347 14 6 -0.000001126 0.000003203 0.000001115 15 6 -0.000004125 0.000003405 0.000000828 16 6 -0.000000974 0.000003232 0.000001090 17 6 -0.000000138 0.000004103 0.000001571 18 6 -0.000001117 0.000001703 0.000000601 19 6 -0.000003292 -0.000005917 -0.000002717 20 6 -0.000001689 -0.000000177 -0.000000322 21 6 -0.000000812 -0.000000036 -0.000000112 22 6 -0.000001376 -0.000001850 -0.000000906 23 6 -0.000002720 -0.000004002 -0.000001869 24 6 -0.000003515 -0.000004260 -0.000002093 25 6 -0.000002933 -0.000002394 -0.000001234 26 6 0.000000118 0.000000864 0.000000301 27 6 -0.000001349 -0.000000874 -0.000000453 28 6 -0.000001410 -0.000000761 -0.000000504 29 6 -0.000000094 0.000001011 0.000000393 30 6 0.000001358 0.000002736 0.000001281 31 6 0.000001550 0.000002564 0.000001164 32 1 0.000006684 -0.000006797 -0.000001834 33 1 0.000006987 0.000000875 0.000001187 34 1 -0.000001346 -0.000001157 -0.000000677 35 1 -0.000000119 0.000004827 0.000001864 36 1 0.000000145 0.000004937 0.000001940 37 1 0.000000180 0.000001643 0.000000660 38 1 -0.000000763 -0.000001682 -0.000000767 39 1 -0.000004489 -0.000005927 -0.000002831 40 1 -0.000003561 -0.000002570 -0.000001419 41 1 -0.000002338 -0.000002309 -0.000001165 42 1 -0.000000209 0.000001028 0.000000378 43 1 0.000002425 0.000004199 0.000001911 44 1 0.000004183 0.000002374 0.000001432 45 1 0.000003195 0.000000064 0.000000387 46 1 -0.000005141 0.000001791 0.000000080 47 1 -0.000005078 0.000005113 0.000001382 48 1 -0.000004310 0.000003528 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007562 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000032 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= 2.09D-11 DEPred=-6.64D-12 R=-3.15D+00 Trust test=-3.15D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00235 0.00292 0.00349 0.00690 Eigenvalues --- 0.00844 0.01124 0.01337 0.01683 0.01764 Eigenvalues --- 0.01830 0.01883 0.01940 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02236 0.02243 Eigenvalues --- 0.02250 0.02256 0.02268 0.02275 0.02282 Eigenvalues --- 0.02297 0.02311 0.02314 0.02324 0.02559 Eigenvalues --- 0.02598 0.02665 0.03824 0.04691 0.04829 Eigenvalues --- 0.04960 0.05118 0.05386 0.05454 0.05605 Eigenvalues --- 0.05696 0.05951 0.05976 0.06568 0.06892 Eigenvalues --- 0.07561 0.08307 0.08519 0.09611 0.12733 Eigenvalues --- 0.15280 0.15536 0.15718 0.15894 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16018 0.16074 0.16148 0.16383 0.17030 Eigenvalues --- 0.19131 0.19419 0.20539 0.22052 0.22250 Eigenvalues --- 0.22770 0.22910 0.23077 0.23602 0.24011 Eigenvalues --- 0.24199 0.24611 0.24954 0.24993 0.25111 Eigenvalues --- 0.25168 0.25692 0.25816 0.26197 0.26303 Eigenvalues --- 0.29481 0.30068 0.30433 0.31302 0.32618 Eigenvalues --- 0.33673 0.34232 0.34749 0.34952 0.35009 Eigenvalues --- 0.35074 0.35139 0.35352 0.35842 0.35949 Eigenvalues --- 0.35976 0.35993 0.36030 0.36081 0.36192 Eigenvalues --- 0.36407 0.36485 0.36588 0.37084 0.38543 Eigenvalues --- 0.39078 0.40147 0.41259 0.42285 0.42913 Eigenvalues --- 0.43157 0.43829 0.46109 0.46277 0.46863 Eigenvalues --- 0.47196 0.47513 0.47608 0.47947 0.48313 Eigenvalues --- 0.48848 0.49379 0.50263 0.52336 0.52696 Eigenvalues --- 0.53469 0.53957 0.54524 0.55875 0.60177 Eigenvalues --- 0.63696 0.67397 1.28682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.59934622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12642510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 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2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 -0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 -0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.689443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902623 8.103303 6.707140 2 9 0 -1.697555 11.031061 3.033309 3 9 0 2.321385 9.169082 -0.073990 4 8 0 1.177222 8.315216 4.492733 5 7 0 1.079575 11.286795 4.980645 6 7 0 2.365579 11.070342 5.324593 7 7 0 2.158118 13.025405 4.211694 8 7 0 -0.480595 7.326321 6.511783 9 7 0 3.577257 4.015125 12.028399 10 6 0 2.968200 12.140254 4.843205 11 6 0 0.976814 12.448667 4.315876 12 6 0 0.046916 10.313857 5.240960 13 6 0 0.063460 9.133613 4.239664 14 6 0 -1.258226 8.319400 4.395989 15 6 0 -1.262747 7.089747 3.487170 16 6 0 -1.428023 7.895495 5.824427 17 6 0 -2.170544 7.374883 8.072381 18 6 0 -0.877245 7.027819 7.795491 19 6 0 2.820835 4.525206 11.312923 20 6 0 0.069068 6.385243 8.712450 21 6 0 -0.209534 6.270322 10.078510 22 6 0 0.686241 5.659444 10.933964 23 6 0 1.889848 5.153184 10.432456 24 6 0 2.181535 5.265120 9.070323 25 6 0 1.275826 5.875742 8.223195 26 6 0 0.192923 9.629567 2.812041 27 6 0 1.221441 9.171289 1.995202 28 6 0 1.317946 9.627576 0.693817 29 6 0 0.424518 10.533179 0.153487 30 6 0 -0.603800 11.000354 0.960232 31 6 0 -0.697588 10.542467 2.259109 32 1 0 4.028965 12.289562 4.958842 33 1 0 0.036847 12.824714 3.947771 34 1 0 0.991242 7.853624 5.328409 35 1 0 -2.085158 8.975302 4.125423 36 1 0 -2.727355 7.232299 8.982129 37 1 0 -1.127878 6.671782 10.482422 38 1 0 0.464237 5.577293 11.987854 39 1 0 3.110948 4.872845 8.683913 40 1 0 1.495121 5.957164 7.169193 41 1 0 1.937588 8.464209 2.381893 42 1 0 0.535074 10.864567 -0.868057 43 1 0 -1.328208 11.713669 0.596309 44 1 0 -0.907552 10.831566 5.209651 45 1 0 0.199246 9.921157 6.243409 46 1 0 -0.412446 6.452168 3.721742 47 1 0 -2.178373 6.518442 3.627676 48 1 0 -1.197883 7.387576 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849844 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215455 4.784679 0.000000 5 N 5.382686 3.401465 5.619265 3.012951 0.000000 6 N 6.202316 4.664824 5.723761 3.113664 1.348688 7 N 7.487686 4.498023 5.767580 4.819441 2.185705 8 N 2.551095 5.225501 7.390484 2.793355 4.523701 9 N 9.328335 12.568159 13.213943 9.002067 10.430073 10 C 7.364631 5.125944 5.781439 4.238083 2.077062 11 C 6.296854 3.287375 5.642204 4.142083 1.342544 12 C 3.966864 2.903666 5.893421 2.414954 1.442483 13 C 3.993448 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789325 2.437372 3.822640 15 C 3.752959 3.991115 5.463652 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955820 4.301271 17 C 1.711847 6.243685 9.474172 4.990556 5.951904 18 C 2.538372 6.275128 8.760421 4.097126 5.467301 19 C 8.171536 11.458360 12.307593 7.973748 9.425966 20 C 3.975418 7.547001 9.488110 4.770621 6.242813 21 C 4.688143 8.632131 10.857330 6.107830 7.267395 22 C 6.059574 9.846679 11.669032 6.984529 8.201451 23 C 6.748997 10.107733 11.256068 6.766579 8.246209 24 C 6.283994 9.205376 9.943788 5.591607 7.362089 25 C 4.971910 7.896406 8.987912 4.458375 6.311271 26 C 5.204199 2.363694 3.615463 2.349699 2.869739 27 C 6.352232 3.613441 2.343382 2.640544 3.661743 28 C 7.503110 4.066477 1.344111 4.021673 4.602904 29 C 7.741094 3.611711 2.347469 4.931022 4.929350 30 C 6.834064 2.344118 3.602760 4.781272 4.368011 31 C 5.531427 1.355745 4.055088 3.669419 3.334530 32 H 8.284215 6.171266 6.163005 4.913769 3.115271 33 H 6.208568 2.657363 5.895534 4.683268 2.125865 34 H 4.138287 4.753232 5.717134 0.972631 3.451870 35 H 2.844977 2.359892 6.090176 3.348693 4.011226 36 H 2.442324 7.132990 10.547711 6.047571 6.851535 37 H 4.410411 8.649689 11.382959 6.625008 7.512706 38 H 6.752956 10.705176 12.721558 8.011331 9.059693 39 H 7.106794 9.642336 9.786824 5.758056 7.679807 40 H 4.915238 7.283072 7.966356 3.581188 5.776451 41 H 6.501204 4.497481 2.583701 2.248555 3.931499 42 H 8.765041 4.498112 2.587686 5.970729 5.889149 43 H 7.270198 2.557605 4.499306 5.745326 5.020163 44 H 3.696783 2.323869 6.411455 3.345485 2.051427 45 H 3.625084 3.890306 6.706610 2.569114 2.057795 46 H 4.223722 4.805383 5.409532 2.567571 5.213884 47 H 3.538280 4.576919 6.401253 3.903426 5.931437 48 H 4.648454 3.724791 4.678698 3.272052 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688256 0.000000 9 N 9.807409 12.012492 7.606788 0.000000 10 C 1.318938 1.355924 6.152421 10.863502 0.000000 11 C 2.201354 1.318696 5.760597 11.720492 2.082982 12 C 2.440382 3.587346 3.289169 9.909927 3.468117 13 C 3.198085 4.419776 2.953781 9.960425 4.223940 14 C 4.643485 5.818235 2.463229 10.008114 5.715033 15 C 5.690871 6.889070 3.133052 10.287445 6.726616 16 C 4.972012 6.463535 1.301552 8.865628 6.189309 17 C 6.463991 8.097569 2.300816 7.744369 7.716413 18 C 5.741363 7.617616 1.376351 6.843714 7.045597 19 C 8.882915 11.095947 6.465032 1.159422 9.993394 20 C 6.221070 8.289312 2.455748 5.377765 7.516394 21 C 7.229878 9.255077 3.729631 4.819519 8.483072 22 C 7.972643 10.080313 4.867820 3.501363 9.181807 23 C 7.831306 10.037017 5.070819 2.586418 9.012309 24 C 6.911221 9.155809 4.228666 3.501534 8.108935 25 C 6.047589 8.245500 2.849233 4.820586 7.316596 26 C 3.620661 4.165662 4.409836 11.310036 4.258091 27 C 4.000038 4.543613 5.167236 11.523928 4.469569 28 C 4.962176 4.962519 6.509934 12.848223 5.123896 29 C 5.549468 5.068097 7.178516 13.908211 5.571935 30 C 5.279181 4.722397 6.658334 13.739686 5.397781 31 C 4.365643 4.258242 5.336283 12.502781 4.761142 32 H 2.094546 2.144705 6.883423 10.892611 1.077444 33 H 3.224353 2.147027 6.088861 12.467554 3.140560 34 H 3.498013 5.418115 1.960797 8.143182 4.745417 35 H 5.063226 5.866529 3.314886 10.914362 6.005710 36 H 7.351608 8.954607 3.340567 7.705718 8.582428 37 H 7.625928 9.512535 4.075950 5.620157 8.859052 38 H 8.842384 10.900104 5.825733 3.483232 10.019396 39 H 7.088694 9.347345 4.861777 3.484065 8.221110 40 H 5.504983 7.690669 2.492034 5.631934 6.768366 41 H 3.954059 4.919483 4.919185 10.748857 4.542413 42 H 6.460805 5.753900 8.246987 14.916041 6.337664 43 H 6.034451 5.190966 7.413508 14.629553 6.056172 44 H 3.283841 3.899638 3.763587 10.633565 4.107116 45 H 2.618750 4.195402 2.695808 8.930748 3.814717 46 H 5.622641 7.074977 2.924571 9.531917 6.711242 47 H 6.651829 7.841352 3.442846 10.486468 7.718128 48 H 5.879560 6.795511 4.132767 11.228116 6.760845 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439420 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866891 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892119 2.503783 1.499654 2.477765 17 C 7.054111 4.644528 4.772172 3.903883 4.682902 18 C 6.703048 4.263537 4.238302 3.656494 4.325978 19 C 10.730346 8.835828 8.880965 8.881364 9.192113 20 C 7.544467 5.242685 5.249704 4.912689 5.438163 21 C 8.531549 6.310137 6.508846 6.131029 6.725064 22 C 9.485624 7.381232 7.567784 7.321300 7.829372 23 C 9.564008 7.548548 7.584865 7.508277 7.869316 24 C 8.698245 6.686581 6.541158 6.558199 6.809107 25 C 7.652444 5.486421 5.286972 5.200038 5.508911 26 C 3.289883 2.527690 1.516852 2.516200 3.004240 27 C 4.023255 3.635920 2.525856 3.555030 3.567908 28 C 4.603720 4.771059 3.793516 4.696175 4.572020 29 C 4.615150 5.106180 4.334281 5.072600 5.081096 30 C 3.981996 4.383987 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118834 6.635765 7.563472 33 H 1.077242 2.824330 3.702720 4.709137 5.898385 34 H 4.705300 2.636693 1.919509 2.479205 3.009009 35 H 4.634243 2.753523 2.157469 1.089601 2.153845 36 H 7.918667 5.584705 5.821909 4.936883 5.688583 37 H 8.707952 6.489821 6.815565 6.306846 7.009025 38 H 10.312021 8.254077 8.534781 8.253633 8.805205 39 H 9.001520 7.130697 6.869692 7.025291 7.144928 40 H 7.109829 4.979574 4.552101 4.566370 4.737708 41 H 4.532028 3.894881 2.722456 3.780314 3.654165 42 H 5.438535 6.153183 5.413634 6.115879 6.037336 43 H 4.437175 5.042144 4.676266 5.095442 5.453624 44 H 2.639069 1.086283 2.183297 2.663832 4.134528 45 H 3.272355 1.087347 2.157234 2.846544 4.213213 46 H 6.183934 4.175126 2.772161 2.157894 1.088367 47 H 6.752510 4.686126 3.498495 2.163429 1.088348 48 H 5.818472 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722686 10.257945 6.734673 27 C 4.828071 7.187819 6.530107 10.533949 7.362842 28 C 6.071541 8.466841 7.874730 11.876796 8.739045 29 C 6.522948 8.911682 8.507783 12.898493 9.517751 30 C 5.829227 8.135195 7.910535 12.682030 9.047038 31 C 4.500166 6.782133 6.560226 11.426211 7.714655 32 H 7.059446 8.501888 7.733267 10.105403 8.039362 33 H 5.474018 7.182314 7.017443 11.440188 8.010618 34 H 2.469945 4.213724 3.203076 7.088032 3.802406 35 H 2.117646 4.259942 4.326793 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718418 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876080 4.619404 2.667717 3.397234 40 H 3.756367 4.032713 2.677065 4.580232 2.144417 41 H 4.847866 7.102467 6.268456 9.800978 6.920218 42 H 7.580137 9.971444 9.579788 13.920793 10.586200 43 H 6.474692 8.684829 8.601673 13.554866 9.808989 44 H 3.044561 4.662514 4.599563 9.535250 5.743969 45 H 2.631892 3.929956 3.455314 7.854234 4.314603 46 H 2.745155 4.782298 4.140392 8.473094 5.014330 47 H 2.699077 4.526473 4.395803 9.382329 5.560905 48 H 3.427887 5.713596 5.374939 10.150517 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015489 9.053777 8.999349 7.884736 6.674165 27 C 8.706501 9.618781 9.369055 8.138628 7.046381 28 C 10.083492 11.000260 10.732583 9.483810 8.412465 29 C 10.820354 11.833870 11.693962 10.504738 9.356102 30 C 10.279671 11.387047 11.407484 10.316229 9.085443 31 C 8.923702 10.050473 10.126342 9.084734 7.825792 32 H 8.967002 9.530705 9.244683 8.346260 7.705379 33 H 8.978124 10.028444 10.214554 9.380175 8.252426 34 H 5.148997 6.027412 5.843900 4.703092 3.517498 35 H 6.802508 8.064229 8.377823 7.511468 6.139643 36 H 2.909790 4.235112 5.267327 5.289119 4.294379 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086830 8.704983 7.418138 6.423309 42 H 11.894908 12.899761 12.734084 11.525451 10.396535 43 H 10.990614 12.148199 12.253393 11.212091 9.951471 44 H 6.708052 7.877740 8.206532 7.445305 6.197482 45 H 5.310715 6.356151 6.568090 5.796515 4.630762 46 H 6.362605 7.338370 7.212600 6.061777 4.842067 47 H 6.749159 7.894665 8.044836 7.085338 5.784752 48 H 7.780638 8.868282 8.852728 7.736750 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138049 5.137021 5.711938 6.258463 6.254075 33 H 3.394585 4.308515 4.738261 4.449496 3.558666 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234978 8.256502 9.528795 9.938564 9.113647 37 H 8.326329 9.154219 10.513589 11.135853 10.472979 38 H 10.034445 10.646279 12.028670 12.830224 12.335264 39 H 8.100627 8.172253 9.469105 10.584161 10.535700 40 H 5.845258 6.097186 7.445388 8.444302 8.269851 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899031 4.197835 5.176407 5.237198 4.263604 45 H 3.443741 4.433333 5.668831 6.124743 5.451744 46 H 3.360044 3.611667 4.716545 5.485217 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448125 48 H 2.664141 3.038842 3.795238 4.214880 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716748 0.000000 33 H 2.932511 4.152789 0.000000 34 H 4.416178 5.389053 5.246786 0.000000 35 H 2.804369 7.004384 4.399140 3.488491 0.000000 36 H 7.763773 9.349364 8.016276 5.250113 5.199814 37 H 9.098914 9.416072 9.050791 5.696602 6.828910 38 H 10.984138 10.352239 10.832853 7.057452 8.936649 39 H 9.376976 8.350246 9.752608 4.963629 8.038003 40 H 7.066959 7.169748 7.724465 2.690528 5.584988 41 H 3.358331 5.064370 5.007872 3.154416 4.414023 42 H 3.376739 6.941947 5.223275 6.904350 5.947250 43 H 2.129389 6.932723 3.785510 6.532424 4.530593 44 H 2.972098 5.153431 2.541037 3.533789 2.451127 45 H 4.130979 4.682542 3.704993 2.395657 3.255611 46 H 4.353292 7.438529 6.392362 2.552606 3.054035 47 H 4.500942 8.579562 6.691691 3.836881 2.508507 48 H 3.199556 7.594926 5.775273 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263490 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304105 4.943526 4.291545 0.000000 40 H 4.768859 4.285824 4.942320 2.465972 0.000000 41 H 8.175721 8.844684 10.138024 7.347797 5.422111 42 H 10.993770 12.213854 13.900890 11.566157 9.465816 43 H 9.610529 11.099369 13.062744 11.485309 9.182121 44 H 5.522500 6.719707 8.685231 7.982807 5.776889 45 H 4.826546 5.503538 7.206804 6.318189 4.271956 46 H 5.799921 6.801975 8.358385 6.287424 3.970990 47 H 5.429654 6.936468 8.818261 7.500029 5.133413 48 H 6.718190 8.072326 9.856942 7.990550 5.625195 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246663 4.715716 0.000000 45 H 4.478374 7.181626 6.118493 1.767061 0.000000 46 H 3.371374 6.436871 6.187919 4.651681 4.332073 47 H 4.720076 6.816393 6.074731 4.766621 4.906486 48 H 3.315713 5.103959 4.705250 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630579726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232054923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000003 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2538. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000127 0.000005734 0.000002273 2 9 0.000002948 0.000004334 0.000002015 3 9 -0.000002779 -0.000002504 -0.000001319 4 8 -0.000000988 -0.000001315 -0.000000712 5 7 0.000004991 -0.000001189 0.000000066 6 7 0.000004674 -0.000003838 -0.000000943 7 7 0.000007508 -0.000003090 -0.000000315 8 7 -0.000001471 0.000001311 0.000000259 9 7 -0.000003690 -0.000007508 -0.000003371 10 6 0.000006236 -0.000004807 -0.000001089 11 6 0.000006452 -0.000001038 0.000000431 12 6 0.000003206 0.000000597 0.000000624 13 6 0.000000121 0.000000671 0.000000300 14 6 -0.000001109 0.000003284 0.000001108 15 6 -0.000004145 0.000003444 0.000000842 16 6 -0.000000899 0.000003216 0.000001208 17 6 -0.000000342 0.000004106 0.000001551 18 6 -0.000001077 0.000001781 0.000000542 19 6 -0.000003181 -0.000005968 -0.000002667 20 6 -0.000001620 -0.000000264 -0.000000279 21 6 -0.000000905 0.000000012 -0.000000093 22 6 -0.000001428 -0.000001888 -0.000000876 23 6 -0.000002662 -0.000004039 -0.000001890 24 6 -0.000003431 -0.000004251 -0.000002063 25 6 -0.000002957 -0.000002354 -0.000001305 26 6 0.000000194 0.000000831 0.000000376 27 6 -0.000001271 -0.000000917 -0.000000506 28 6 -0.000001425 -0.000000771 -0.000000422 29 6 -0.000000059 0.000001001 0.000000354 30 6 0.000001343 0.000002785 0.000001232 31 6 0.000001357 0.000002719 0.000001202 32 1 0.000006689 -0.000006809 -0.000001855 33 1 0.000006943 0.000000937 0.000001179 34 1 -0.000001382 -0.000001264 -0.000000556 35 1 -0.000000119 0.000004819 0.000001848 36 1 0.000000132 0.000004967 0.000001934 37 1 0.000000191 0.000001582 0.000000645 38 1 -0.000000784 -0.000001702 -0.000000730 39 1 -0.000004486 -0.000005897 -0.000002829 40 1 -0.000003546 -0.000002540 -0.000001409 41 1 -0.000002363 -0.000002312 -0.000001191 42 1 -0.000000221 0.000001038 0.000000367 43 1 0.000002448 0.000004186 0.000001919 44 1 0.000004106 0.000002387 0.000001405 45 1 0.000003182 0.000000094 0.000000421 46 1 -0.000005114 0.000001777 0.000000090 47 1 -0.000005071 0.000005111 0.000001379 48 1 -0.000004321 0.000003538 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007508 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000033 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= 4.77D-11 DEPred=-1.69D-11 R=-2.83D+00 Trust test=-2.83D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00172 0.00237 0.00315 0.00354 0.00689 Eigenvalues --- 0.00847 0.01129 0.01342 0.01684 0.01768 Eigenvalues --- 0.01832 0.01889 0.01941 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02243 Eigenvalues --- 0.02250 0.02256 0.02269 0.02275 0.02282 Eigenvalues --- 0.02297 0.02311 0.02314 0.02324 0.02563 Eigenvalues --- 0.02605 0.02670 0.03842 0.04693 0.04829 Eigenvalues --- 0.04963 0.05118 0.05388 0.05457 0.05606 Eigenvalues --- 0.05697 0.05964 0.05981 0.06578 0.06944 Eigenvalues --- 0.07567 0.08330 0.08524 0.09612 0.12747 Eigenvalues --- 0.15311 0.15564 0.15736 0.15894 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16019 0.16075 0.16150 0.16396 0.17025 Eigenvalues --- 0.19138 0.19430 0.20552 0.22052 0.22249 Eigenvalues --- 0.22798 0.22914 0.23079 0.23605 0.24010 Eigenvalues --- 0.24190 0.24611 0.24955 0.24996 0.25111 Eigenvalues --- 0.25167 0.25700 0.25827 0.26228 0.26320 Eigenvalues --- 0.29519 0.30067 0.30454 0.31336 0.32621 Eigenvalues --- 0.33688 0.34212 0.34762 0.34954 0.35009 Eigenvalues --- 0.35077 0.35145 0.35358 0.35844 0.35949 Eigenvalues --- 0.35977 0.35993 0.36030 0.36084 0.36197 Eigenvalues --- 0.36407 0.36485 0.36589 0.37090 0.38547 Eigenvalues --- 0.39091 0.40150 0.41279 0.42287 0.42914 Eigenvalues --- 0.43188 0.43843 0.46110 0.46276 0.46868 Eigenvalues --- 0.47211 0.47526 0.47613 0.47949 0.48325 Eigenvalues --- 0.48846 0.49403 0.50282 0.52341 0.52711 Eigenvalues --- 0.53513 0.53964 0.54529 0.55863 0.60180 Eigenvalues --- 0.63705 0.67351 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.71700817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71954057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.004617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902640 8.103265 6.707126 2 9 0 -1.697534 11.031081 3.033334 3 9 0 2.321361 9.169072 -0.074006 4 8 0 1.177216 8.315189 4.492718 5 7 0 1.079600 11.286778 4.980637 6 7 0 2.365615 11.070305 5.324531 7 7 0 2.158129 13.025397 4.211690 8 7 0 -0.480596 7.326328 6.511786 9 7 0 3.577266 4.015182 12.028428 10 6 0 2.968227 12.140223 4.843148 11 6 0 0.976824 12.448667 4.315901 12 6 0 0.046942 10.313842 5.240965 13 6 0 0.063464 9.133602 4.239662 14 6 0 -1.258230 8.319404 4.395990 15 6 0 -1.262772 7.089757 3.487163 16 6 0 -1.428027 7.895492 5.824427 17 6 0 -2.170562 7.374844 8.072368 18 6 0 -0.877254 7.027806 7.795488 19 6 0 2.820841 4.525249 11.312946 20 6 0 0.069061 6.385241 8.712453 21 6 0 -0.209571 6.270270 10.078502 22 6 0 0.686208 5.659406 10.933962 23 6 0 1.889849 5.153211 10.432472 24 6 0 2.181567 5.265197 9.070349 25 6 0 1.275854 5.875804 8.223215 26 6 0 0.192924 9.629564 2.812042 27 6 0 1.221430 9.171278 1.995193 28 6 0 1.317933 9.627574 0.693811 29 6 0 0.424514 10.533194 0.153493 30 6 0 -0.603793 11.000376 0.960249 31 6 0 -0.697579 10.542481 2.259123 32 1 0 4.028997 12.289520 4.958749 33 1 0 0.036847 12.824731 3.947840 34 1 0 0.991239 7.853602 5.328398 35 1 0 -2.085156 8.975318 4.125434 36 1 0 -2.727381 7.232245 8.982109 37 1 0 -1.127943 6.671677 10.482402 38 1 0 0.464179 5.577215 11.987845 39 1 0 3.111006 4.872972 8.683952 40 1 0 1.495174 5.957264 7.169221 41 1 0 1.937570 8.464186 2.381874 42 1 0 0.535068 10.864588 -0.868048 43 1 0 -1.328193 11.713704 0.596336 44 1 0 -0.907524 10.831556 5.209674 45 1 0 0.199285 9.921136 6.243410 46 1 0 -0.412477 6.452167 3.721725 47 1 0 -2.178404 6.518462 3.627672 48 1 0 -1.197913 7.387592 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849860 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646907 4.215455 4.784679 0.000000 5 N 5.382728 3.401448 5.619258 3.012961 0.000000 6 N 6.202372 4.664794 5.723710 3.113659 1.348688 7 N 7.487722 4.497995 5.767589 4.819464 2.185704 8 N 2.551095 5.225492 7.390489 2.793354 4.523693 9 N 9.328336 12.568137 13.213962 9.002068 10.430043 10 C 7.364682 5.125910 5.781400 4.238090 2.077062 11 C 6.296882 3.287357 5.642234 4.142108 1.342544 12 C 3.966902 2.903664 5.893420 2.414955 1.442483 13 C 3.993463 2.856006 4.868993 1.405091 2.493540 14 C 2.844670 3.066433 5.789324 2.437370 3.822639 15 C 3.752936 3.991116 5.463651 2.909702 5.033105 16 C 1.731130 4.206513 7.104324 2.955822 4.301278 17 C 1.711847 6.243692 9.474177 4.990567 5.951939 18 C 2.538372 6.275124 8.760428 4.097133 5.467312 19 C 8.171537 11.458340 12.307610 7.973748 9.425939 20 C 3.975418 7.546991 9.488121 4.770626 6.242812 21 C 4.688142 8.632135 10.857352 6.107852 7.267430 22 C 6.059573 9.846677 11.669055 6.984547 8.201473 23 C 6.748998 10.107716 11.256084 6.766582 8.246190 24 C 6.283997 9.205346 9.943793 5.591590 7.362032 25 C 4.971913 7.896378 8.987913 4.458356 6.311218 26 C 5.204209 2.363694 3.615463 2.349699 2.869731 27 C 6.352237 3.613440 2.343382 2.640544 3.661739 28 C 7.503114 4.066477 1.344111 4.021673 4.602894 29 C 7.741099 3.611712 2.347469 4.931022 4.929335 30 C 6.834073 2.344119 3.602761 4.781272 4.367992 31 C 5.531438 1.355745 4.055088 3.669419 3.334514 32 H 8.284271 6.171228 6.162941 4.913771 3.115271 33 H 6.208582 2.657364 5.895599 4.683301 2.125866 34 H 4.138299 4.753229 5.717137 0.972631 3.451875 35 H 2.844977 2.359892 6.090174 3.348693 4.011222 36 H 2.442322 7.132998 10.547716 6.047585 6.851578 37 H 4.410409 8.649708 11.382989 6.625044 7.512777 38 H 6.752954 10.705182 12.721588 8.011357 9.059735 39 H 7.106798 9.642295 9.786820 5.758024 7.679717 40 H 4.915244 7.283032 7.966344 3.581142 5.776358 41 H 6.501208 4.497481 2.583700 2.248555 3.931502 42 H 8.765045 4.498112 2.587686 5.970729 5.889132 43 H 7.270207 2.557605 4.499306 5.745326 5.020142 44 H 3.696813 2.323872 6.411460 3.345485 2.051426 45 H 3.625139 3.890307 6.706605 2.569112 2.057797 46 H 4.223702 4.805382 5.409530 2.567567 5.213886 47 H 3.538242 4.576921 6.401253 3.903424 5.931436 48 H 4.648433 3.724792 4.678698 3.272051 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850553 6.688252 0.000000 9 N 9.807400 12.012465 7.606791 0.000000 10 C 1.318938 1.355924 6.152425 10.863493 0.000000 11 C 2.201354 1.318697 5.760585 11.720454 2.082982 12 C 2.440383 3.587346 3.289152 9.909892 3.468117 13 C 3.198071 4.419783 2.953775 9.960416 4.223934 14 C 4.643479 5.818234 2.463232 10.008120 5.715028 15 C 5.690859 6.889073 3.133067 10.287477 6.726608 16 C 4.972027 6.463541 1.301552 8.865630 6.189322 17 C 6.464050 8.097602 2.300816 7.744370 7.716467 18 C 5.741396 7.617628 1.376351 6.843715 7.045626 19 C 8.882911 11.095925 6.465034 1.159422 9.993391 20 C 6.221093 8.289315 2.455749 5.377766 7.516416 21 C 7.229949 9.255120 3.729635 4.819519 8.483142 22 C 7.972701 10.080344 4.867823 3.501363 9.181864 23 C 7.831310 10.037002 5.070821 2.586418 9.012313 24 C 6.911173 9.155754 4.228666 3.501534 8.108887 25 C 6.047544 8.245449 2.849232 4.820587 7.316552 26 C 3.620625 4.165661 4.409834 11.310032 4.258064 27 C 3.999995 4.543622 5.167238 11.523936 4.469540 28 C 4.962125 4.962520 6.509937 12.848232 5.123854 29 C 5.549414 5.068082 7.178517 13.908213 5.571883 30 C 5.279132 4.722371 6.658331 13.739679 5.397729 31 C 4.365602 4.258222 5.336279 12.502770 4.761103 32 H 2.094546 2.144705 6.883432 10.892616 1.077444 33 H 3.224353 2.147027 6.088843 12.467503 3.140560 34 H 3.498014 5.418130 1.960797 8.143182 4.745426 35 H 5.063217 5.866520 3.314885 10.914362 6.005699 36 H 7.351679 8.954648 3.340567 7.705720 8.582494 37 H 7.626041 9.512616 4.075956 5.620155 8.859164 38 H 8.842468 10.900159 5.825737 3.483232 10.019482 39 H 7.088600 9.347253 4.861776 3.484067 8.221016 40 H 5.504883 7.690579 2.492032 5.631934 6.768271 41 H 3.954025 4.919504 4.919189 10.748871 4.542398 42 H 6.460748 5.753883 8.246988 14.916046 6.337608 43 H 6.034402 5.190931 7.413504 14.629542 6.056117 44 H 3.283844 3.899634 3.763561 10.633518 4.107116 45 H 2.618762 4.195402 2.695792 8.930704 3.814724 46 H 5.622631 7.074986 2.924592 9.531960 6.711239 47 H 6.651820 7.841352 3.442864 10.486507 7.718121 48 H 5.879538 6.795511 4.132781 11.228150 6.760828 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439432 1.547852 0.000000 14 C 4.696029 2.528881 1.560202 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365665 2.892123 2.503785 1.499654 2.477765 17 C 7.054131 4.644553 4.772183 3.903882 4.682890 18 C 6.703049 4.263538 4.238304 3.656495 4.325983 19 C 10.730312 8.835796 8.880957 8.881369 9.192143 20 C 7.544457 5.242673 5.249702 4.912692 5.438178 21 C 8.531571 6.310154 6.508861 6.131034 6.725068 22 C 9.485634 7.381237 7.567794 7.321305 7.829383 23 C 9.563981 7.548520 7.584859 7.508282 7.869342 24 C 8.698185 6.686525 6.541135 6.558202 6.809145 25 C 7.652389 5.486367 5.286949 5.200040 5.508947 26 C 3.289898 2.527690 1.516852 2.516199 3.004240 27 C 4.023281 3.635920 2.525856 3.555029 3.567907 28 C 4.603743 4.771058 3.793516 4.696174 4.572020 29 C 4.615162 5.106177 4.334281 5.072600 5.081097 30 C 3.981996 4.383984 3.832053 4.406837 4.702392 31 C 3.266114 3.081878 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118824 6.635758 7.563459 33 H 1.077242 2.824330 3.702743 4.709144 5.898403 34 H 4.705314 2.636688 1.919508 2.479207 3.009015 35 H 4.634236 2.753524 2.157469 1.089601 2.153844 36 H 7.918692 5.584735 5.821922 4.936882 5.688569 37 H 8.708007 6.489867 6.815594 6.306853 7.009018 38 H 10.312050 8.254096 8.534799 8.253639 8.805211 39 H 9.001431 7.130618 6.869657 7.025293 7.144976 40 H 7.109742 4.979490 4.552058 4.566372 4.737759 41 H 4.532061 3.894882 2.722456 3.780313 3.654163 42 H 5.438546 6.153181 5.413634 6.115879 6.037337 43 H 4.437165 5.042141 4.676266 5.095443 5.453627 44 H 2.639061 1.086283 2.183297 2.663828 4.134525 45 H 3.272350 1.087347 2.157235 2.846551 4.213219 46 H 6.183947 4.175127 2.772159 2.157894 1.088367 47 H 6.752514 4.686127 3.498494 2.163429 1.088349 48 H 5.818481 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367386 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014987 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195449 4.257306 1.426996 2.791350 24 C 5.521199 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.192000 5.722689 10.257941 6.734673 27 C 4.828072 7.187826 6.530113 10.533956 7.362848 28 C 6.071542 8.466847 7.874736 11.876805 8.739052 29 C 6.522949 8.911687 8.507786 12.898495 9.517754 30 C 5.829227 8.135200 7.910537 12.682024 9.047037 31 C 4.500166 6.782140 6.560226 11.426202 7.714652 32 H 7.059461 8.501953 7.733306 10.105413 8.039396 33 H 5.474014 7.182316 7.017430 11.440141 8.010594 34 H 2.469949 4.213736 3.203083 7.088032 3.802410 35 H 2.117645 4.259942 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718412 2.721981 4.570542 2.155825 38 H 6.851465 5.050177 4.634599 2.667579 3.396648 39 H 6.157543 5.876084 4.619404 2.667718 3.397234 40 H 3.756368 4.032720 2.677067 4.580232 2.144418 41 H 4.847868 7.102474 6.268464 9.800992 6.920229 42 H 7.580138 9.971449 9.579792 13.920798 10.586204 43 H 6.474692 8.684834 8.601673 13.554856 9.808985 44 H 3.044555 4.662525 4.599550 9.535206 5.743944 45 H 2.631905 3.929996 3.455320 7.854193 4.314589 46 H 2.745156 4.782289 4.140401 8.473134 5.014352 47 H 2.699075 4.526452 4.395806 9.382366 5.560921 48 H 3.427887 5.713586 5.374944 10.150549 6.475035 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015504 9.053788 8.999347 7.884720 6.674148 27 C 8.706520 9.618800 9.369062 8.138622 7.046373 28 C 10.083511 11.000279 10.732592 9.483807 8.412460 29 C 10.820369 11.833884 11.693965 10.504730 9.356093 30 C 10.279682 11.387055 11.407480 10.316212 9.085427 31 C 8.923712 10.050479 10.126334 9.084713 7.825772 32 H 8.967090 9.530783 9.244701 8.346219 7.705342 33 H 8.978124 10.028433 10.214514 9.380111 8.252367 34 H 5.149017 6.027429 5.843901 4.703076 3.517479 35 H 6.802510 8.064230 8.377822 7.511466 6.139641 36 H 2.909784 4.235108 5.267328 5.289124 4.294385 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286227 9.086854 8.704996 7.418137 6.423306 42 H 11.894924 12.899776 12.734089 11.525445 10.396528 43 H 10.990622 12.148204 12.253385 11.212072 9.951453 44 H 6.708052 7.877728 8.206492 7.445243 6.197423 45 H 5.310736 6.356156 6.568055 5.796446 4.630695 46 H 6.362615 7.338388 7.212636 6.061826 4.842114 47 H 6.749156 7.894672 8.044867 7.085390 5.784800 48 H 7.780644 8.868295 8.852755 7.736788 6.467242 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138013 5.136977 5.711876 6.258391 6.254010 33 H 3.394626 4.308571 4.738322 4.449550 3.558706 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234988 8.256510 9.528801 9.938569 9.113653 37 H 8.326356 9.154249 10.513617 11.135879 10.473002 38 H 10.034464 10.646305 12.028695 12.830244 12.335279 39 H 8.100599 8.172235 9.469092 10.584143 10.535673 40 H 5.845225 6.097162 7.445369 8.444281 8.269823 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197839 5.176412 5.237204 4.263609 45 H 3.443740 4.433330 5.668827 6.124739 5.451741 46 H 3.360042 3.611665 4.716544 5.485217 5.324336 47 H 3.995924 4.610997 5.522544 5.912967 5.448128 48 H 2.664142 3.038842 3.795239 4.214882 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716699 0.000000 33 H 2.932543 4.152789 0.000000 34 H 4.416178 5.389061 5.246802 0.000000 35 H 2.804369 7.004371 4.399138 3.488492 0.000000 36 H 7.763782 9.349444 8.016279 5.250126 5.199813 37 H 9.098937 9.416206 9.050819 5.696634 6.828914 38 H 10.984151 10.352350 10.832857 7.057476 8.936651 39 H 9.376944 8.350151 9.752522 4.963599 8.038000 40 H 7.066926 7.169652 7.724385 2.690479 5.584985 41 H 3.358331 5.064339 5.007929 3.154419 4.414021 42 H 3.376739 6.941868 5.223329 6.904352 5.947249 43 H 2.129389 6.932654 3.785537 6.532424 4.530594 44 H 2.972102 5.153432 2.541025 3.533781 2.451124 45 H 4.130978 4.682552 3.704983 2.395649 3.255621 46 H 4.353292 7.438521 6.392385 2.552613 3.054035 47 H 4.500945 8.579551 6.691702 3.836887 2.508507 48 H 3.199558 7.594901 5.775299 3.652358 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263475 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304112 4.943526 4.291545 0.000000 40 H 4.768869 4.285825 4.942319 2.465971 0.000000 41 H 8.175729 8.844716 10.138055 7.347786 5.422090 42 H 10.993775 12.213879 13.900911 11.566141 9.465798 43 H 9.610535 11.099389 13.062755 11.485279 9.182092 44 H 5.522516 6.719735 8.685233 7.982726 5.776807 45 H 4.826591 5.503596 7.206826 6.318094 4.271853 46 H 5.799909 6.801972 8.358397 6.287486 3.971056 47 H 5.429628 6.936445 8.818258 7.500097 5.133486 48 H 6.718176 8.072321 9.856950 7.990597 5.625241 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246668 4.715722 0.000000 45 H 4.478370 7.181622 6.118491 1.767061 0.000000 46 H 3.371370 6.436871 6.187921 4.651678 4.332077 47 H 4.720073 6.816395 6.074735 4.766618 4.906494 48 H 3.315711 5.103962 4.705253 4.427657 4.777054 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631569555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233044714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000007 -0.000018 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2404 1381. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000106 0.000005814 0.000002251 2 9 0.000002911 0.000004366 0.000002044 3 9 -0.000002825 -0.000002477 -0.000001295 4 8 -0.000001084 -0.000001418 -0.000000579 5 7 0.000004542 -0.000001412 0.000000157 6 7 0.000004691 -0.000003737 -0.000000864 7 7 0.000007563 -0.000003184 -0.000000306 8 7 -0.000001492 0.000001284 0.000000386 9 7 -0.000003638 -0.000007563 -0.000003361 10 6 0.000006353 -0.000004668 -0.000001154 11 6 0.000006611 -0.000000973 0.000000271 12 6 0.000003163 0.000000584 0.000000603 13 6 0.000000266 0.000000971 0.000000369 14 6 -0.000001089 0.000003231 0.000001118 15 6 -0.000004137 0.000003384 0.000000832 16 6 -0.000000981 0.000003167 0.000001109 17 6 -0.000000122 0.000004122 0.000001586 18 6 -0.000001152 0.000001675 0.000000568 19 6 -0.000003280 -0.000005920 -0.000002687 20 6 -0.000001678 -0.000000164 -0.000000321 21 6 -0.000000799 -0.000000051 -0.000000099 22 6 -0.000001383 -0.000001827 -0.000000912 23 6 -0.000002728 -0.000003997 -0.000001869 24 6 -0.000003550 -0.000004255 -0.000002121 25 6 -0.000002907 -0.000002403 -0.000001233 26 6 0.000000116 0.000000861 0.000000304 27 6 -0.000001331 -0.000000885 -0.000000456 28 6 -0.000001436 -0.000000730 -0.000000566 29 6 -0.000000078 0.000000997 0.000000412 30 6 0.000001370 0.000002720 0.000001291 31 6 0.000001545 0.000002558 0.000001114 32 1 0.000006665 -0.000006797 -0.000001823 33 1 0.000006973 0.000000897 0.000001185 34 1 -0.000001348 -0.000001139 -0.000000712 35 1 -0.000000119 0.000004821 0.000001873 36 1 0.000000151 0.000004937 0.000001945 37 1 0.000000176 0.000001654 0.000000665 38 1 -0.000000760 -0.000001681 -0.000000769 39 1 -0.000004482 -0.000005936 -0.000002835 40 1 -0.000003564 -0.000002581 -0.000001410 41 1 -0.000002331 -0.000002308 -0.000001151 42 1 -0.000000207 0.000001024 0.000000391 43 1 0.000002420 0.000004202 0.000001911 44 1 0.000004202 0.000002365 0.000001447 45 1 0.000003205 0.000000041 0.000000369 46 1 -0.000005147 0.000001796 0.000000077 47 1 -0.000005076 0.000005115 0.000001382 48 1 -0.000004304 0.000003521 0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007563 RMS 0.000002835 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 0.000000045 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 DE= -2.68D-11 DEPred=-2.00D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00222 0.00234 0.00287 0.00348 0.00690 Eigenvalues --- 0.00843 0.01124 0.01335 0.01684 0.01764 Eigenvalues --- 0.01830 0.01883 0.01941 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02236 0.02242 Eigenvalues --- 0.02251 0.02256 0.02270 0.02275 0.02282 Eigenvalues --- 0.02297 0.02312 0.02314 0.02324 0.02557 Eigenvalues --- 0.02597 0.02665 0.03824 0.04692 0.04830 Eigenvalues --- 0.04961 0.05118 0.05384 0.05453 0.05605 Eigenvalues --- 0.05696 0.05944 0.05973 0.06566 0.06888 Eigenvalues --- 0.07557 0.08303 0.08509 0.09609 0.12733 Eigenvalues --- 0.15239 0.15527 0.15726 0.15894 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16019 0.16075 0.16150 0.16389 0.17038 Eigenvalues --- 0.19134 0.19427 0.20537 0.22053 0.22247 Eigenvalues --- 0.22772 0.22903 0.23076 0.23603 0.24013 Eigenvalues --- 0.24196 0.24613 0.24955 0.24994 0.25111 Eigenvalues --- 0.25167 0.25709 0.25816 0.26197 0.26310 Eigenvalues --- 0.29482 0.30064 0.30437 0.31313 0.32610 Eigenvalues --- 0.33678 0.34220 0.34753 0.34951 0.35007 Eigenvalues --- 0.35073 0.35137 0.35352 0.35842 0.35949 Eigenvalues --- 0.35977 0.35993 0.36030 0.36082 0.36189 Eigenvalues --- 0.36406 0.36486 0.36588 0.37099 0.38537 Eigenvalues --- 0.39085 0.40146 0.41259 0.42292 0.42912 Eigenvalues --- 0.43150 0.43827 0.46109 0.46279 0.46863 Eigenvalues --- 0.47190 0.47497 0.47611 0.47950 0.48310 Eigenvalues --- 0.48848 0.49385 0.50282 0.52314 0.52698 Eigenvalues --- 0.53465 0.53946 0.54525 0.55864 0.60174 Eigenvalues --- 0.63679 0.67400 1.28705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.26063007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21977306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000053 0.000004 NO Predicted change in Energy=-3.417019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902621 8.103308 6.707141 2 9 0 -1.697558 11.031057 3.033306 3 9 0 2.321390 9.169085 -0.073987 4 8 0 1.177222 8.315220 4.492735 5 7 0 1.079571 11.286798 4.980647 6 7 0 2.365573 11.070348 5.324602 7 7 0 2.158116 13.025406 4.211696 8 7 0 -0.480595 7.326320 6.511782 9 7 0 3.577255 4.015116 12.028394 10 6 0 2.968195 12.140258 4.843214 11 6 0 0.976812 12.448667 4.315873 12 6 0 0.046911 10.313859 5.240959 13 6 0 0.063460 9.133614 4.239664 14 6 0 -1.258225 8.319398 4.395988 15 6 0 -1.262743 7.089745 3.487170 16 6 0 -1.428022 7.895495 5.824427 17 6 0 -2.170541 7.374889 8.072383 18 6 0 -0.877244 7.027821 7.795491 19 6 0 2.820834 4.525199 11.312920 20 6 0 0.069069 6.385243 8.712450 21 6 0 -0.209527 6.270333 10.078511 22 6 0 0.686248 5.659454 10.933965 23 6 0 1.889847 5.153180 10.432454 24 6 0 2.181529 5.265105 9.070318 25 6 0 1.275820 5.875729 8.223191 26 6 0 0.192923 9.629567 2.812041 27 6 0 1.221443 9.171291 1.995204 28 6 0 1.317948 9.627577 0.693818 29 6 0 0.424519 10.533178 0.153486 30 6 0 -0.603801 11.000351 0.960230 31 6 0 -0.697590 10.542465 2.259107 32 1 0 4.028959 12.289569 4.958857 33 1 0 0.036846 12.824711 3.947762 34 1 0 0.991243 7.853627 5.328410 35 1 0 -2.085158 8.975299 4.125422 36 1 0 -2.727351 7.232307 8.982132 37 1 0 -1.127865 6.671804 10.482425 38 1 0 0.464248 5.577311 11.987857 39 1 0 3.110936 4.872819 8.683906 40 1 0 1.495110 5.957143 7.169187 41 1 0 1.937592 8.464214 2.381897 42 1 0 0.535076 10.864565 -0.868057 43 1 0 -1.328210 11.713664 0.596306 44 1 0 -0.907557 10.831567 5.209648 45 1 0 0.199240 9.921159 6.243409 46 1 0 -0.412441 6.452167 3.721744 47 1 0 -2.178368 6.518438 3.627675 48 1 0 -1.197877 7.387573 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849841 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646894 4.215456 4.784679 0.000000 5 N 5.382679 3.401468 5.619265 3.012950 0.000000 6 N 6.202307 4.664828 5.723767 3.113665 1.348688 7 N 7.487680 4.498028 5.767578 4.819438 2.185705 8 N 2.551095 5.225502 7.390484 2.793355 4.523702 9 N 9.328335 12.568162 13.213941 9.002067 10.430078 10 C 7.364623 5.125949 5.781444 4.238082 2.077062 11 C 6.296849 3.287378 5.642200 4.142080 1.342544 12 C 3.966858 2.903667 5.893421 2.414954 1.442483 13 C 3.993445 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789325 2.437372 3.822640 15 C 3.752963 3.991115 5.463653 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955820 4.301270 17 C 1.711847 6.243683 9.474172 4.990554 5.951898 18 C 2.538372 6.275128 8.760420 4.097125 5.467299 19 C 8.171536 11.458362 12.307590 7.973748 9.425969 20 C 3.975418 7.547002 9.488108 4.770620 6.242812 21 C 4.688143 8.632129 10.857326 6.107826 7.267387 22 C 6.059574 9.846678 11.669027 6.984525 8.201445 23 C 6.748997 10.107735 11.256066 6.766579 8.246212 24 C 6.283994 9.205381 9.943789 5.591610 7.362099 25 C 4.971910 7.896411 8.987913 4.458379 6.311282 26 C 5.204197 2.363694 3.615463 2.349699 2.869740 27 C 6.352231 3.613441 2.343382 2.640544 3.661744 28 C 7.503109 4.066477 1.344111 4.021673 4.602905 29 C 7.741093 3.611711 2.347469 4.931022 4.929352 30 C 6.834063 2.344118 3.602760 4.781272 4.368014 31 C 5.531425 1.355745 4.055088 3.669419 3.334533 32 H 8.284206 6.171272 6.163013 4.913768 3.115272 33 H 6.208565 2.657364 5.895524 4.683264 2.125865 34 H 4.138286 4.753232 5.717134 0.972631 3.451869 35 H 2.844976 2.359892 6.090176 3.348694 4.011227 36 H 2.442324 7.132987 10.547710 6.047569 6.851528 37 H 4.410412 8.649683 11.382953 6.625001 7.512690 38 H 6.752957 10.705173 12.721552 8.011325 9.059683 39 H 7.106794 9.642344 9.786827 5.758063 7.679824 40 H 4.915237 7.283080 7.966360 3.581198 5.776470 41 H 6.501204 4.497481 2.583701 2.248555 3.931499 42 H 8.765040 4.498112 2.587686 5.970729 5.889151 43 H 7.270196 2.557605 4.499306 5.745326 5.020166 44 H 3.696777 2.323868 6.411454 3.345485 2.051427 45 H 3.625075 3.890306 6.706611 2.569115 2.057795 46 H 4.223726 4.805383 5.409533 2.567571 5.213884 47 H 3.538286 4.576918 6.401254 3.903427 5.931437 48 H 4.648457 3.724790 4.678699 3.272052 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850548 6.688257 0.000000 9 N 9.807410 12.012496 7.606788 0.000000 10 C 1.318938 1.355924 6.152420 10.863503 0.000000 11 C 2.201354 1.318696 5.760598 11.720498 2.082982 12 C 2.440382 3.587346 3.289171 9.909933 3.468117 13 C 3.198086 4.419775 2.953782 9.960426 4.223940 14 C 4.643486 5.818235 2.463229 10.008114 5.715034 15 C 5.690873 6.889070 3.133050 10.287441 6.726617 16 C 4.972010 6.463534 1.301552 8.865628 6.189307 17 C 6.463981 8.097563 2.300816 7.744369 7.716404 18 C 5.741357 7.617613 1.376351 6.843713 7.045592 19 C 8.882916 11.095950 6.465032 1.159422 9.993395 20 C 6.221065 8.289311 2.455747 5.377765 7.516390 21 C 7.229864 9.255067 3.729631 4.819519 8.483058 22 C 7.972632 10.080305 4.867819 3.501363 9.181795 23 C 7.831305 10.037018 5.070818 2.586418 9.012308 24 C 6.911231 9.155820 4.228666 3.501534 8.108945 25 C 6.047599 8.245510 2.849233 4.820586 7.316605 26 C 3.620666 4.165662 4.409837 11.310037 4.258095 27 C 4.000043 4.543611 5.167236 11.523927 4.469572 28 C 4.962183 4.962518 6.509934 12.848222 5.123901 29 C 5.549476 5.068099 7.178516 13.908210 5.571942 30 C 5.279188 4.722401 6.658334 13.739687 5.397788 31 C 4.365649 4.258245 5.336284 12.502782 4.761148 32 H 2.094546 2.144705 6.883422 10.892611 1.077444 33 H 3.224353 2.147027 6.088863 12.467561 3.140560 34 H 3.498012 5.418113 1.960797 8.143182 4.745415 35 H 5.063228 5.866531 3.314886 10.914363 6.005712 36 H 7.351596 8.954599 3.340567 7.705718 8.582417 37 H 7.625906 9.512517 4.075949 5.620157 8.859030 38 H 8.842367 10.900091 5.825732 3.483232 10.019379 39 H 7.088713 9.347364 4.861777 3.484065 8.221129 40 H 5.505004 7.690688 2.492035 5.631935 6.768386 41 H 3.954063 4.919479 4.919185 10.748855 4.542415 42 H 6.460812 5.753902 8.246987 14.916041 6.337672 43 H 6.034458 5.190972 7.413508 14.629555 6.056180 44 H 3.283841 3.899639 3.763590 10.633572 4.107116 45 H 2.618748 4.195403 2.695810 8.930755 3.814717 46 H 5.622642 7.074976 2.924568 9.531911 6.711242 47 H 6.651830 7.841352 3.442844 10.486463 7.718129 48 H 5.879563 6.795511 4.132765 11.228111 6.760847 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439418 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866890 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892118 2.503783 1.499654 2.477765 17 C 7.054107 4.644524 4.772170 3.903883 4.682904 18 C 6.703047 4.263537 4.238301 3.656493 4.325977 19 C 10.730351 8.835833 8.880966 8.881364 9.192109 20 C 7.544468 5.242687 5.249704 4.912689 5.438161 21 C 8.531542 6.310133 6.508843 6.131028 6.725064 22 C 9.485620 7.381230 7.567781 7.321299 7.829371 23 C 9.564012 7.548552 7.584866 7.508276 7.869312 24 C 8.698256 6.686591 6.541162 6.558199 6.809101 25 C 7.652455 5.486431 5.286977 5.200038 5.508905 26 C 3.289881 2.527690 1.516852 2.516200 3.004241 27 C 4.023251 3.635920 2.525856 3.555030 3.567909 28 C 4.603716 4.771059 3.793516 4.696175 4.572021 29 C 4.615148 5.106180 4.334281 5.072600 5.081096 30 C 3.981997 4.383987 3.832053 4.406837 4.702390 31 C 3.266116 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118835 6.635766 7.563474 33 H 1.077242 2.824330 3.702717 4.709136 5.898382 34 H 4.705298 2.636693 1.919509 2.479205 3.009009 35 H 4.634244 2.753523 2.157469 1.089601 2.153845 36 H 7.918662 5.584700 5.821907 4.936884 5.688586 37 H 8.707938 6.489810 6.815558 6.306844 7.009028 38 H 10.312012 8.254071 8.534777 8.253631 8.805205 39 H 9.001537 7.130712 6.869699 7.025291 7.144920 40 H 7.109847 4.979591 4.552109 4.566371 4.737699 41 H 4.532023 3.894881 2.722456 3.780315 3.654167 42 H 5.438533 6.153183 5.413634 6.115879 6.037336 43 H 4.437177 5.042144 4.676266 5.095442 5.453624 44 H 2.639070 1.086283 2.183297 2.663833 4.134528 45 H 3.272355 1.087347 2.157234 2.846543 4.213212 46 H 6.183932 4.175127 2.772161 2.157894 1.088367 47 H 6.752510 4.686126 3.498495 2.163429 1.088348 48 H 5.818471 4.236237 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218343 0.000000 21 C 4.714140 3.014991 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195447 4.257304 1.426996 2.791348 24 C 5.521197 4.938377 3.753457 2.446515 2.417699 25 C 4.140567 3.761333 2.479098 3.709100 1.398295 26 C 3.835223 6.191990 5.722685 10.257945 6.734672 27 C 4.828071 7.187818 6.530106 10.533948 7.362841 28 C 6.071541 8.466840 7.874729 11.876795 8.739044 29 C 6.522948 8.911681 8.507782 12.898492 9.517750 30 C 5.829226 8.135193 7.910535 12.682031 9.047038 31 C 4.500165 6.782132 6.560225 11.426213 7.714655 32 H 7.059443 8.501878 7.733260 10.105401 8.039357 33 H 5.474019 7.182313 7.017444 11.440194 8.010620 34 H 2.469945 4.213722 3.203074 7.088032 3.802405 35 H 2.117646 4.259942 4.326793 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718419 2.721980 4.570543 2.155825 38 H 6.851462 5.050182 4.634599 2.667579 3.396647 39 H 6.157543 5.876079 4.619403 2.667717 3.397234 40 H 3.756367 4.032712 2.677064 4.580232 2.144417 41 H 4.847867 7.102466 6.268455 9.800976 6.920217 42 H 7.580137 9.971443 9.579788 13.920793 10.586199 43 H 6.474691 8.684828 8.601673 13.554867 9.808989 44 H 3.044562 4.662511 4.599564 9.535256 5.743973 45 H 2.631890 3.929949 3.455312 7.854240 4.314604 46 H 2.745155 4.782300 4.140391 8.473089 5.014327 47 H 2.699078 4.526478 4.395803 9.382325 5.560903 48 H 3.427888 5.713598 5.374938 10.150513 6.475018 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782820 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015486 9.053774 8.999349 7.884740 6.674168 27 C 8.706497 9.618778 9.369054 8.138630 7.046383 28 C 10.083488 11.000257 10.732582 9.483812 8.412467 29 C 10.820351 11.833867 11.693961 10.504740 9.356104 30 C 10.279668 11.387045 11.407485 10.316232 9.085446 31 C 8.923699 10.050471 10.126343 9.084737 7.825796 32 H 8.966985 9.530691 9.244680 8.346269 7.705388 33 H 8.978121 10.028443 10.214560 9.380186 8.252437 34 H 5.148993 6.027409 5.843900 4.703095 3.517502 35 H 6.802508 8.064228 8.377823 7.511468 6.139644 36 H 2.909791 4.235112 5.267326 5.289118 4.294377 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383945 2.136442 1.079649 41 H 8.286200 9.086826 8.704981 7.418139 6.423311 42 H 11.894905 12.899758 12.734083 11.525453 10.396538 43 H 10.990611 12.148197 12.253393 11.212095 9.951475 44 H 6.708050 7.877739 8.206537 7.445316 6.197493 45 H 5.310709 6.356149 6.568095 5.796527 4.630774 46 H 6.362604 7.338368 7.212595 6.061769 4.842059 47 H 6.749162 7.894665 8.044832 7.085330 5.784744 48 H 7.780638 8.868281 8.852724 7.736744 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138054 5.137027 5.711946 6.258472 6.254084 33 H 3.394579 4.308507 4.738252 4.449488 3.558661 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709740 3.938255 4.876730 4.949923 4.039021 36 H 7.234977 8.256501 9.528794 9.938563 9.113646 37 H 8.326322 9.154213 10.513583 11.135847 10.472973 38 H 10.034441 10.646274 12.028664 12.830219 12.335260 39 H 8.100633 8.172257 9.469109 10.584165 10.535705 40 H 5.845265 6.097192 7.445393 8.444307 8.269857 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899030 4.197834 5.176406 5.237197 4.263602 45 H 3.443741 4.433334 5.668832 6.124743 5.451744 46 H 3.360044 3.611669 4.716546 5.485218 5.324336 47 H 3.995924 4.610998 5.522544 5.912964 5.448125 48 H 2.664141 3.038843 3.795238 4.214880 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716754 0.000000 33 H 2.932507 4.152789 0.000000 34 H 4.416178 5.389051 5.246784 0.000000 35 H 2.804369 7.004386 4.399141 3.488491 0.000000 36 H 7.763772 9.349352 8.016275 5.250111 5.199815 37 H 9.098908 9.416046 9.050781 5.696595 6.828909 38 H 10.984134 10.352218 10.832849 7.057448 8.936648 39 H 9.376982 8.350266 9.752624 4.963634 8.038004 40 H 7.066966 7.169768 7.724481 2.690538 5.584989 41 H 3.358331 5.064374 5.007864 3.154415 4.414023 42 H 3.376739 6.941958 5.223267 6.904350 5.947250 43 H 2.129389 6.932733 3.785507 6.532424 4.530593 44 H 2.972097 5.153431 2.541038 3.533790 2.451127 45 H 4.130979 4.682541 3.704994 2.395658 3.255610 46 H 4.353292 7.438530 6.392359 2.552605 3.054035 47 H 4.500942 8.579563 6.691689 3.836882 2.508506 48 H 3.199556 7.594929 5.775269 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263493 0.000000 38 H 4.686118 2.449299 0.000000 39 H 6.304103 4.943526 4.291545 0.000000 40 H 4.768857 4.285824 4.942320 2.465973 0.000000 41 H 8.175720 8.844678 10.138019 7.347801 5.422116 42 H 10.993769 12.213848 13.900885 11.566161 9.465821 43 H 9.610528 11.099363 13.062740 11.485315 9.182127 44 H 5.522496 6.719699 8.685228 7.982821 5.776904 45 H 4.826538 5.503524 7.206797 6.318207 4.271975 46 H 5.799923 6.801977 8.358384 6.287414 3.970978 47 H 5.429659 6.936475 8.818264 7.500018 5.133401 48 H 6.718193 8.072327 9.856941 7.990542 5.625187 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478374 7.181626 6.118493 1.767061 0.000000 46 H 3.371376 6.436872 6.187919 4.651681 4.332072 47 H 4.720077 6.816393 6.074730 4.766622 4.906485 48 H 3.315714 5.103959 4.705250 4.427658 4.777048 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630720190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232195390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3023 764. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000136 0.000005715 0.000002271 2 9 0.000002956 0.000004337 0.000002008 3 9 -0.000002768 -0.000002511 -0.000001328 4 8 -0.000000931 -0.000001286 -0.000000742 5 7 0.000005073 -0.000001093 0.000000046 6 7 0.000004717 -0.000003895 -0.000000947 7 7 0.000007431 -0.000003093 -0.000000312 8 7 -0.000001478 0.000001297 0.000000254 9 7 -0.000003693 -0.000007506 -0.000003375 10 6 0.000006206 -0.000004827 -0.000001062 11 6 0.000006412 -0.000001056 0.000000405 12 6 0.000003201 0.000000594 0.000000634 13 6 0.000000053 0.000000612 0.000000282 14 6 -0.000001068 0.000003327 0.000001111 15 6 -0.000004162 0.000003452 0.000000842 16 6 -0.000000917 0.000003236 0.000001227 17 6 -0.000000360 0.000004100 0.000001545 18 6 -0.000001053 0.000001797 0.000000556 19 6 -0.000003170 -0.000005964 -0.000002654 20 6 -0.000001622 -0.000000274 -0.000000279 21 6 -0.000000920 0.000000018 -0.000000097 22 6 -0.000001455 -0.000001890 -0.000000870 23 6 -0.000002644 -0.000004053 -0.000001900 24 6 -0.000003415 -0.000004247 -0.000002066 25 6 -0.000002967 -0.000002342 -0.000001312 26 6 0.000000229 0.000000810 0.000000373 27 6 -0.000001264 -0.000000928 -0.000000497 28 6 -0.000001436 -0.000000771 -0.000000396 29 6 -0.000000041 0.000000995 0.000000340 30 6 0.000001327 0.000002799 0.000001240 31 6 0.000001315 0.000002750 0.000001199 32 1 0.000006705 -0.000006814 -0.000001857 33 1 0.000006966 0.000000950 0.000001196 34 1 -0.000001410 -0.000001291 -0.000000530 35 1 -0.000000115 0.000004818 0.000001843 36 1 0.000000127 0.000004974 0.000001935 37 1 0.000000196 0.000001564 0.000000645 38 1 -0.000000789 -0.000001706 -0.000000721 39 1 -0.000004483 -0.000005890 -0.000002829 40 1 -0.000003537 -0.000002537 -0.000001410 41 1 -0.000002375 -0.000002306 -0.000001195 42 1 -0.000000222 0.000001042 0.000000360 43 1 0.000002452 0.000004184 0.000001921 44 1 0.000004093 0.000002397 0.000001401 45 1 0.000003185 0.000000093 0.000000431 46 1 -0.000005101 0.000001774 0.000000094 47 1 -0.000005065 0.000005113 0.000001381 48 1 -0.000004322 0.000003536 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007506 RMS 0.000002833 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 0.000000049 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 DE= 5.09D-11 DEPred=-3.42D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00162 0.00237 0.00320 0.00359 0.00689 Eigenvalues --- 0.00847 0.01133 0.01346 0.01684 0.01769 Eigenvalues --- 0.01832 0.01891 0.01941 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02243 Eigenvalues --- 0.02251 0.02256 0.02271 0.02275 0.02282 Eigenvalues --- 0.02297 0.02312 0.02315 0.02325 0.02563 Eigenvalues --- 0.02603 0.02672 0.03847 0.04695 0.04830 Eigenvalues --- 0.04963 0.05118 0.05386 0.05458 0.05605 Eigenvalues --- 0.05697 0.05966 0.05979 0.06576 0.06957 Eigenvalues --- 0.07569 0.08338 0.08521 0.09612 0.12751 Eigenvalues --- 0.15273 0.15568 0.15745 0.15894 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16017 Eigenvalues --- 0.16019 0.16076 0.16151 0.16403 0.17030 Eigenvalues --- 0.19144 0.19435 0.20570 0.22053 0.22247 Eigenvalues --- 0.22803 0.22912 0.23081 0.23610 0.24011 Eigenvalues --- 0.24194 0.24613 0.24955 0.24997 0.25107 Eigenvalues --- 0.25167 0.25709 0.25831 0.26242 0.26328 Eigenvalues --- 0.29537 0.30066 0.30463 0.31356 0.32619 Eigenvalues --- 0.33691 0.34203 0.34773 0.34955 0.35008 Eigenvalues --- 0.35078 0.35145 0.35361 0.35844 0.35950 Eigenvalues --- 0.35978 0.35993 0.36030 0.36086 0.36197 Eigenvalues --- 0.36407 0.36485 0.36592 0.37099 0.38547 Eigenvalues --- 0.39096 0.40151 0.41283 0.42293 0.42914 Eigenvalues --- 0.43187 0.43836 0.46110 0.46279 0.46869 Eigenvalues --- 0.47211 0.47518 0.47619 0.47952 0.48323 Eigenvalues --- 0.48846 0.49411 0.50304 0.52326 0.52722 Eigenvalues --- 0.53523 0.53958 0.54528 0.55856 0.60184 Eigenvalues --- 0.63693 0.67350 1.28761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.80961762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51447 0.48553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 0.00000 2.49198 R13 2.45958 -0.00000 -0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 0.00000 2.05278 R20 2.05479 0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 -0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 0.00000 2.77038 R32 2.69663 0.00000 -0.00000 0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 -0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 -0.00000 0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 -0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 -0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 -0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 -0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 -0.00000 -0.00000 0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 -0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 0.00000 1.97133 A16 1.87797 0.00000 -0.00000 0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 0.00000 1.88565 A18 1.93280 0.00000 -0.00000 0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89841 -0.00000 -0.00000 0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 -0.00000 0.00000 1.91355 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86743 0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 -0.00000 0.00000 1.90081 A25 1.93954 0.00000 -0.00000 0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 0.00000 1.91477 A27 1.94188 -0.00000 -0.00000 0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 -0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 -0.00000 0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 -0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 0.00000 1.92612 A35 1.92877 0.00000 -0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 -0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 -0.00000 0.00000 1.89719 A38 1.89409 -0.00000 -0.00000 0.00000 -0.00000 1.89409 A39 1.98588 0.00000 -0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 -0.00000 0.00000 -0.00000 2.15101 A41 2.14625 0.00000 0.00000 -0.00000 0.00000 2.14626 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 -0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 0.00000 2.08565 A47 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A48 2.11559 -0.00000 -0.00000 0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 -0.00000 0.00000 0.00000 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-0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 0.00000 3.12270 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 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 0.000027 0.000004 NO Predicted change in Energy=-2.768847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902630 8.103288 6.707135 2 9 0 -1.697546 11.031069 3.033319 3 9 0 2.321374 9.169076 -0.073997 4 8 0 1.177219 8.315206 4.492727 5 7 0 1.079585 11.286788 4.980642 6 7 0 2.365594 11.070328 5.324569 7 7 0 2.158124 13.025401 4.211692 8 7 0 -0.480596 7.326324 6.511785 9 7 0 3.577261 4.015147 12.028410 10 6 0 2.968212 12.140242 4.843183 11 6 0 0.976819 12.448666 4.315884 12 6 0 0.046926 10.313852 5.240962 13 6 0 0.063462 9.133609 4.239663 14 6 0 -1.258228 8.319402 4.395990 15 6 0 -1.262757 7.089751 3.487168 16 6 0 -1.428025 7.895495 5.824427 17 6 0 -2.170551 7.374868 8.072377 18 6 0 -0.877249 7.027814 7.795490 19 6 0 2.820838 4.525223 11.312932 20 6 0 0.069065 6.385242 8.712452 21 6 0 -0.209550 6.270298 10.078506 22 6 0 0.686226 5.659425 10.933963 23 6 0 1.889849 5.153195 10.432462 24 6 0 2.181549 5.265154 9.070334 25 6 0 1.275838 5.875769 8.223204 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221436 9.171284 1.995198 28 6 0 1.317940 9.627574 0.693814 29 6 0 0.424516 10.533184 0.153489 30 6 0 -0.603797 11.000362 0.960238 31 6 0 -0.697584 10.542473 2.259114 32 1 0 4.028978 12.289545 4.958807 33 1 0 0.036849 12.824720 3.947796 34 1 0 0.991240 7.853615 5.328404 35 1 0 -2.085157 8.975309 4.125428 36 1 0 -2.727366 7.232278 8.982122 37 1 0 -1.127907 6.671734 10.482413 38 1 0 0.464211 5.577256 11.987850 39 1 0 3.110974 4.872901 8.683929 40 1 0 1.495145 5.957209 7.169205 41 1 0 1.937580 8.464199 2.381886 42 1 0 0.535072 10.864574 -0.868054 43 1 0 -1.328202 11.713683 0.596319 44 1 0 -0.907541 10.831563 5.209660 45 1 0 0.199262 9.921149 6.243409 46 1 0 -0.412458 6.452169 3.721736 47 1 0 -2.178385 6.518450 3.627676 48 1 0 -1.197896 7.387583 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646900 4.215455 4.784679 0.000000 5 N 5.382703 3.401459 5.619263 3.012955 0.000000 6 N 6.202338 4.664813 5.723743 3.113662 1.348688 7 N 7.487701 4.498012 5.767584 4.819449 2.185704 8 N 2.551095 5.225498 7.390486 2.793355 4.523698 9 N 9.328336 12.568151 13.213950 9.002067 10.430061 10 C 7.364651 5.125931 5.781425 4.238086 2.077062 11 C 6.296866 3.287368 5.642216 4.142092 1.342544 12 C 3.966880 2.903665 5.893421 2.414954 1.442483 13 C 3.993454 2.856006 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752949 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301274 17 C 1.711847 6.243688 9.474174 4.990560 5.951919 18 C 2.538372 6.275127 8.760423 4.097129 5.467306 19 C 8.171537 11.458352 12.307599 7.973748 9.425955 20 C 3.975418 7.546998 9.488114 4.770623 6.242813 21 C 4.688143 8.632135 10.857339 6.107840 7.267412 22 C 6.059573 9.846680 11.669041 6.984537 8.201462 23 C 6.748997 10.107726 11.256074 6.766580 8.246202 24 C 6.283995 9.205363 9.943789 5.591599 7.362064 25 C 4.971911 7.896394 8.987911 4.458366 6.311248 26 C 5.204203 2.363694 3.615463 2.349699 2.869736 27 C 6.352234 3.613441 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021673 4.602901 29 C 7.741096 3.611712 2.347469 4.931022 4.929345 30 C 6.834068 2.344118 3.602760 4.781272 4.368004 31 C 5.531432 1.355745 4.055088 3.669419 3.334524 32 H 8.284238 6.171252 6.162982 4.913769 3.115271 33 H 6.208575 2.657363 5.895558 4.683280 2.125866 34 H 4.138292 4.753231 5.717135 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011224 36 H 2.442323 7.132994 10.547713 6.047576 6.851553 37 H 4.410410 8.649700 11.382972 6.625024 7.512739 38 H 6.752955 10.705181 12.721571 8.011343 9.059713 39 H 7.106796 9.642318 9.786820 5.758042 7.679767 40 H 4.915240 7.283055 7.966349 3.581167 5.776410 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889143 43 H 7.270202 2.557605 4.499306 5.745326 5.020156 44 H 3.696796 2.323870 6.411457 3.345485 2.051426 45 H 3.625106 3.890307 6.706608 2.569113 2.057796 46 H 4.223714 4.805382 5.409530 2.567569 5.213884 47 H 3.538264 4.576920 6.401253 3.903425 5.931437 48 H 4.648445 3.724791 4.678698 3.272053 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688254 0.000000 9 N 9.807405 12.012481 7.606789 0.000000 10 C 1.318938 1.355924 6.152423 10.863498 0.000000 11 C 2.201354 1.318697 5.760592 11.720477 2.082982 12 C 2.440383 3.587346 3.289163 9.909914 3.468117 13 C 3.198080 4.419778 2.953779 9.960422 4.223938 14 C 4.643483 5.818234 2.463230 10.008116 5.715031 15 C 5.690867 6.889071 3.133058 10.287458 6.726613 16 C 4.972018 6.463538 1.301552 8.865629 6.189314 17 C 6.464014 8.097583 2.300816 7.744370 7.716434 18 C 5.741376 7.617621 1.376351 6.843714 7.045609 19 C 8.882913 11.095938 6.465033 1.159422 9.993392 20 C 6.221079 8.289314 2.455748 5.377766 7.516403 21 C 7.229908 9.255097 3.729633 4.819519 8.483102 22 C 7.972668 10.080328 4.867821 3.501363 9.181832 23 C 7.831307 10.037011 5.070819 2.586418 9.012310 24 C 6.911199 9.155785 4.228666 3.501534 8.108913 25 C 6.047569 8.245477 2.849232 4.820586 7.316576 26 C 3.620648 4.165661 4.409836 11.310035 4.258081 27 C 4.000022 4.543616 5.167237 11.523931 4.469559 28 C 4.962158 4.962520 6.509935 12.848226 5.123881 29 C 5.549449 5.068092 7.178517 13.908211 5.571916 30 C 5.279163 4.722387 6.658333 13.739683 5.397762 31 C 4.365628 4.258235 5.336282 12.502776 4.761128 32 H 2.094545 2.144705 6.883426 10.892612 1.077444 33 H 3.224353 2.147027 6.088854 12.467534 3.140560 34 H 3.498014 5.418121 1.960797 8.143182 4.745421 35 H 5.063223 5.866525 3.314886 10.914362 6.005706 36 H 7.351636 8.954624 3.340567 7.705719 8.582454 37 H 7.625977 9.512573 4.075953 5.620156 8.859102 38 H 8.842420 10.900130 5.825735 3.483232 10.019434 39 H 7.088652 9.347304 4.861776 3.484066 8.221068 40 H 5.504938 7.690628 2.492033 5.631934 6.768323 41 H 3.954047 4.919491 4.919186 10.748862 4.542408 42 H 6.460784 5.753894 8.246988 14.916043 6.337644 43 H 6.034433 5.190953 7.413507 14.629549 6.056152 44 H 3.283843 3.899637 3.763577 10.633547 4.107116 45 H 2.618754 4.195402 2.695802 8.930731 3.814720 46 H 5.622637 7.074980 2.924579 9.531934 6.711240 47 H 6.651826 7.841352 3.442853 10.486483 7.718125 48 H 5.879552 6.795511 4.132772 11.228130 6.760839 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866894 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054120 4.644539 4.772177 3.903883 4.682897 18 C 6.703049 4.263538 4.238303 3.656494 4.325979 19 C 10.730333 8.835816 8.880962 8.881366 9.192124 20 C 7.544464 5.242681 5.249703 4.912690 5.438168 21 C 8.531561 6.310146 6.508853 6.131032 6.725065 22 C 9.485631 7.381236 7.567789 7.321302 7.829376 23 C 9.563998 7.548538 7.584863 7.508279 7.869326 24 C 8.698219 6.686558 6.541148 6.558200 6.809122 25 C 7.652420 5.486398 5.286962 5.200038 5.508925 26 C 3.289888 2.527690 1.516852 2.516200 3.004240 27 C 4.023264 3.635920 2.525856 3.555029 3.567907 28 C 4.603728 4.771059 3.793516 4.696174 4.572020 29 C 4.615154 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702391 31 C 3.266114 3.081879 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118830 6.635763 7.563468 33 H 1.077242 2.824330 3.702728 4.709139 5.898391 34 H 4.705305 2.636691 1.919509 2.479205 3.009011 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918678 5.584717 5.821914 4.936883 5.688577 37 H 8.707979 6.489843 6.815579 6.306849 7.009022 38 H 10.312037 8.254087 8.534790 8.253635 8.805206 39 H 9.001481 7.130663 6.869677 7.025291 7.144948 40 H 7.109790 4.979538 4.552081 4.566370 4.737729 41 H 4.532040 3.894882 2.722456 3.780313 3.654164 42 H 5.438539 6.153183 5.413634 6.115879 6.037336 43 H 4.437171 5.042143 4.676266 5.095442 5.453625 44 H 2.639066 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846547 4.213215 46 H 6.183938 4.175126 2.772160 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257944 6.734673 27 C 4.828071 7.187822 6.530109 10.533952 7.362844 28 C 6.071541 8.466843 7.874732 11.876799 8.739047 29 C 6.522948 8.911684 8.507785 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047037 31 C 4.500166 6.782136 6.560226 11.426208 7.714654 32 H 7.059452 8.501914 7.733282 10.105405 8.039376 33 H 5.474017 7.182316 7.017439 11.440170 8.010609 34 H 2.469946 4.213728 3.203079 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718415 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580232 2.144417 41 H 4.847867 7.102469 6.268459 9.800983 6.920222 42 H 7.580137 9.971446 9.579790 13.920795 10.586201 43 H 6.474692 8.684832 8.601674 13.554862 9.808988 44 H 3.044559 4.662519 4.599559 9.535233 5.743960 45 H 2.631897 3.929972 3.455317 7.854218 4.314598 46 H 2.745155 4.782295 4.140396 8.473110 5.014338 47 H 2.699076 4.526464 4.395803 9.382343 5.560910 48 H 3.427887 5.713592 5.374941 10.150530 6.475026 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999348 7.884729 6.674157 27 C 8.706509 9.618789 9.369057 8.138624 7.046377 28 C 10.083500 11.000268 10.732586 9.483808 8.412462 29 C 10.820361 11.833876 11.693963 10.504734 9.356097 30 C 10.279677 11.387051 11.407483 10.316221 9.085436 31 C 8.923708 10.050477 10.126339 9.084725 7.825783 32 H 8.967039 9.530738 9.244689 8.346240 7.705361 33 H 8.978128 10.028443 10.214539 9.380148 8.252401 34 H 5.149006 6.027420 5.843901 4.703085 3.517490 35 H 6.802509 8.064229 8.377823 7.511467 6.139642 36 H 2.909787 4.235110 5.267328 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286214 9.086840 8.704987 7.418136 6.423306 42 H 11.894915 12.899768 12.734085 11.525447 10.396531 43 H 10.990618 12.148202 12.253390 11.212083 9.951463 44 H 6.708055 7.877737 8.206517 7.445280 6.197458 45 H 5.310726 6.356155 6.568077 5.796487 4.630734 46 H 6.362608 7.338376 7.212614 6.061797 4.842086 47 H 6.749156 7.894666 8.044847 7.085359 5.784771 48 H 7.780640 8.868287 8.852739 7.736765 6.467223 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138036 5.137005 5.711916 6.258437 6.254051 33 H 3.394600 4.308536 4.738284 4.449516 3.558681 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234982 8.256505 9.528797 9.938566 9.113650 37 H 8.326342 9.154233 10.513602 11.135865 10.472990 38 H 10.034454 10.646290 12.028681 12.830233 12.335272 39 H 8.100614 8.172244 9.469098 10.584152 10.535687 40 H 5.845243 6.097174 7.445379 8.444292 8.269838 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197837 5.176410 5.237201 4.263606 45 H 3.443740 4.433332 5.668830 6.124741 5.451743 46 H 3.360042 3.611665 4.716544 5.485216 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716729 0.000000 33 H 2.932523 4.152789 0.000000 34 H 4.416178 5.389056 5.246792 0.000000 35 H 2.804369 7.004379 4.399139 3.488491 0.000000 36 H 7.763777 9.349396 8.016279 5.250118 5.199814 37 H 9.098926 9.416130 9.050808 5.696616 6.828913 38 H 10.984145 10.352286 10.832859 7.057463 8.936650 39 H 9.376962 8.350202 9.752571 4.963615 8.038001 40 H 7.066944 7.169704 7.724430 2.690506 5.584986 41 H 3.358331 5.064360 5.007894 3.154416 4.414022 42 H 3.376739 6.941919 5.223295 6.904350 5.947250 43 H 2.129389 6.932697 3.785520 6.532424 4.530594 44 H 2.972100 5.153432 2.541033 3.533786 2.451126 45 H 4.130979 4.682545 3.704989 2.395654 3.255615 46 H 4.353292 7.438526 6.392370 2.552608 3.054035 47 H 4.500944 8.579558 6.691695 3.836883 2.508507 48 H 3.199557 7.594917 5.775282 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175724 8.844698 10.138037 7.347790 5.422100 42 H 10.993772 12.213865 13.900899 11.566149 9.465807 43 H 9.610532 11.099379 13.062750 11.485295 9.182108 44 H 5.522507 6.719722 8.685235 7.982773 5.776854 45 H 4.826564 5.503565 7.206816 6.318149 4.271912 46 H 5.799916 6.801973 8.358389 6.287450 3.971017 47 H 5.429643 6.936456 8.818258 7.500057 5.133444 48 H 6.718184 8.072323 9.856944 7.990569 5.625214 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715719 0.000000 45 H 4.478372 7.181624 6.118492 1.767061 0.000000 46 H 3.371371 6.436870 6.187919 4.651680 4.332074 47 H 4.720075 6.816394 6.074733 4.766620 4.906488 48 H 3.315713 5.103960 4.705251 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630573631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232048819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000002 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3432. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1364 31. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000114 0.000005789 0.000002245 2 9 0.000002928 0.000004341 0.000002030 3 9 -0.000002791 -0.000002495 -0.000001310 4 8 -0.000001097 -0.000001380 -0.000000646 5 7 0.000004737 -0.000001348 0.000000091 6 7 0.000004661 -0.000003755 -0.000000892 7 7 0.000007584 -0.000003142 -0.000000317 8 7 -0.000001487 0.000001273 0.000000354 9 7 -0.000003632 -0.000007556 -0.000003327 10 6 0.000006320 -0.000004726 -0.000001137 11 6 0.000006523 -0.000000974 0.000000408 12 6 0.000003178 0.000000581 0.000000600 13 6 0.000000276 0.000000856 0.000000338 14 6 -0.000001147 0.000003210 0.000001105 15 6 -0.000004117 0.000003412 0.000000829 16 6 -0.000000929 0.000003226 0.000001123 17 6 -0.000000190 0.000004092 0.000001566 18 6 -0.000001116 0.000001740 0.000000581 19 6 -0.000003308 -0.000005896 -0.000002769 20 6 -0.000001663 -0.000000206 -0.000000320 21 6 -0.000000825 -0.000000019 -0.000000094 22 6 -0.000001338 -0.000001886 -0.000000900 23 6 -0.000002711 -0.000004013 -0.000001852 24 6 -0.000003487 -0.000004271 -0.000002039 25 6 -0.000002947 -0.000002388 -0.000001252 26 6 0.000000102 0.000000877 0.000000344 27 6 -0.000001320 -0.000000882 -0.000000481 28 6 -0.000001434 -0.000000742 -0.000000487 29 6 -0.000000085 0.000001003 0.000000387 30 6 0.000001370 0.000002739 0.000001259 31 6 0.000001508 0.000002601 0.000001183 32 1 0.000006669 -0.000006804 -0.000001841 33 1 0.000006945 0.000000898 0.000001167 34 1 -0.000001339 -0.000001195 -0.000000637 35 1 -0.000000127 0.000004819 0.000001861 36 1 0.000000138 0.000004947 0.000001936 37 1 0.000000176 0.000001635 0.000000655 38 1 -0.000000768 -0.000001681 -0.000000770 39 1 -0.000004499 -0.000005918 -0.000002832 40 1 -0.000003561 -0.000002560 -0.000001421 41 1 -0.000002336 -0.000002320 -0.000001174 42 1 -0.000000216 0.000001030 0.000000383 43 1 0.000002431 0.000004195 0.000001912 44 1 0.000004163 0.000002370 0.000001421 45 1 0.000003186 0.000000087 0.000000394 46 1 -0.000005140 0.000001789 0.000000082 47 1 -0.000005080 0.000005111 0.000001380 48 1 -0.000004316 0.000003537 0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007584 RMS 0.000002834 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 0.000000020 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= -1.14D-10 DEPred=-2.77D-11 R= 4.12D+00 Trust test= 4.12D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00214 0.00233 0.00289 0.00346 0.00689 Eigenvalues --- 0.00844 0.01126 0.01338 0.01684 0.01764 Eigenvalues --- 0.01830 0.01885 0.01941 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02242 Eigenvalues --- 0.02251 0.02256 0.02271 0.02275 0.02282 Eigenvalues --- 0.02297 0.02312 0.02315 0.02325 0.02557 Eigenvalues --- 0.02597 0.02666 0.03820 0.04693 0.04828 Eigenvalues --- 0.04961 0.05118 0.05385 0.05453 0.05605 Eigenvalues --- 0.05697 0.05952 0.05977 0.06564 0.06888 Eigenvalues --- 0.07553 0.08298 0.08502 0.09609 0.12735 Eigenvalues --- 0.15225 0.15525 0.15738 0.15894 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16076 0.16152 0.16393 0.17038 Eigenvalues --- 0.19144 0.19427 0.20592 0.22054 0.22249 Eigenvalues --- 0.22775 0.22901 0.23076 0.23603 0.24016 Eigenvalues --- 0.24210 0.24618 0.24955 0.24994 0.25111 Eigenvalues --- 0.25168 0.25721 0.25817 0.26204 0.26319 Eigenvalues --- 0.29488 0.30064 0.30445 0.31336 0.32599 Eigenvalues --- 0.33677 0.34208 0.34761 0.34951 0.35006 Eigenvalues --- 0.35072 0.35134 0.35354 0.35843 0.35949 Eigenvalues --- 0.35978 0.35993 0.36030 0.36083 0.36189 Eigenvalues --- 0.36406 0.36486 0.36593 0.37113 0.38541 Eigenvalues --- 0.39107 0.40153 0.41251 0.42298 0.42915 Eigenvalues --- 0.43161 0.43832 0.46109 0.46283 0.46864 Eigenvalues --- 0.47188 0.47486 0.47613 0.47951 0.48313 Eigenvalues --- 0.48848 0.49390 0.50302 0.52305 0.52699 Eigenvalues --- 0.53482 0.53942 0.54528 0.55864 0.60171 Eigenvalues --- 0.63662 0.67422 1.28713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-9.33447220D-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= 2.14229601D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -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 0.000023 0.000004 NO Predicted change in Energy=-5.763841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902622 8.103306 6.707140 2 9 0 -1.697555 11.031059 3.033308 3 9 0 2.321388 9.169083 -0.073988 4 8 0 1.177222 8.315217 4.492734 5 7 0 1.079573 11.286796 4.980646 6 7 0 2.365577 11.070345 5.324593 7 7 0 2.158114 13.025408 4.211696 8 7 0 -0.480595 7.326320 6.511782 9 7 0 3.577256 4.015122 12.028397 10 6 0 2.968197 12.140257 4.843206 11 6 0 0.976810 12.448668 4.315877 12 6 0 0.046914 10.313857 5.240960 13 6 0 0.063460 9.133613 4.239664 14 6 0 -1.258225 8.319399 4.395988 15 6 0 -1.262745 7.089746 3.487170 16 6 0 -1.428023 7.895495 5.824427 17 6 0 -2.170543 7.374886 8.072382 18 6 0 -0.877245 7.027820 7.795491 19 6 0 2.820835 4.525203 11.312922 20 6 0 0.069068 6.385242 8.712450 21 6 0 -0.209530 6.270328 10.078511 22 6 0 0.686244 5.659449 10.933964 23 6 0 1.889847 5.153182 10.432455 24 6 0 2.181531 5.265112 9.070320 25 6 0 1.275822 5.875734 8.223193 26 6 0 0.192924 9.629567 2.812041 27 6 0 1.221442 9.171289 1.995203 28 6 0 1.317948 9.627576 0.693818 29 6 0 0.424520 10.533179 0.153487 30 6 0 -0.603799 11.000353 0.960232 31 6 0 -0.697588 10.542467 2.259108 32 1 0 4.028961 12.289567 4.958843 33 1 0 0.036843 12.824714 3.947773 34 1 0 0.991242 7.853624 5.328409 35 1 0 -2.085157 8.975301 4.125422 36 1 0 -2.727354 7.232303 8.982131 37 1 0 -1.127871 6.671793 10.482424 38 1 0 0.464243 5.577303 11.987856 39 1 0 3.110941 4.872831 8.683909 40 1 0 1.495115 5.957152 7.169190 41 1 0 1.937590 8.464210 2.381895 42 1 0 0.535077 10.864567 -0.868056 43 1 0 -1.328207 11.713668 0.596308 44 1 0 -0.907554 10.831566 5.209651 45 1 0 0.199245 9.921157 6.243409 46 1 0 -0.412444 6.452168 3.721743 47 1 0 -2.178371 6.518440 3.627676 48 1 0 -1.197881 7.387574 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849842 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646895 4.215456 4.784679 0.000000 5 N 5.382683 3.401465 5.619265 3.012951 0.000000 6 N 6.202313 4.664823 5.723760 3.113664 1.348688 7 N 7.487682 4.498023 5.767581 4.819443 2.185705 8 N 2.551095 5.225502 7.390484 2.793355 4.523702 9 N 9.328335 12.568159 13.213941 9.002066 10.430075 10 C 7.364628 5.125943 5.781439 4.238083 2.077062 11 C 6.296850 3.287374 5.642206 4.142084 1.342544 12 C 3.966861 2.903666 5.893421 2.414954 1.442483 13 C 3.993447 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789325 2.437372 3.822639 15 C 3.752961 3.991116 5.463652 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955820 4.301270 17 C 1.711847 6.243684 9.474172 4.990555 5.951901 18 C 2.538372 6.275127 8.760421 4.097125 5.467300 19 C 8.171536 11.458360 12.307591 7.973747 9.425967 20 C 3.975418 7.547001 9.488109 4.770620 6.242813 21 C 4.688143 8.632129 10.857328 6.107828 7.267391 22 C 6.059574 9.846678 11.669029 6.984527 8.201448 23 C 6.748997 10.107733 11.256066 6.766579 8.246211 24 C 6.283994 9.205378 9.943788 5.591608 7.362095 25 C 4.971910 7.896408 8.987912 4.458377 6.311277 26 C 5.204198 2.363694 3.615463 2.349699 2.869739 27 C 6.352232 3.613441 2.343382 2.640544 3.661743 28 C 7.503110 4.066477 1.344111 4.021673 4.602904 29 C 7.741094 3.611711 2.347469 4.931022 4.929350 30 C 6.834064 2.344118 3.602760 4.781272 4.368011 31 C 5.531426 1.355745 4.055088 3.669419 3.334530 32 H 8.284212 6.171265 6.163004 4.913769 3.115271 33 H 6.208564 2.657364 5.895536 4.683269 2.125865 34 H 4.138287 4.753232 5.717134 0.972631 3.451871 35 H 2.844977 2.359892 6.090176 3.348693 4.011226 36 H 2.442324 7.132988 10.547711 6.047570 6.851532 37 H 4.410412 8.649686 11.382956 6.625004 7.512698 38 H 6.752957 10.705174 12.721555 8.011327 9.059688 39 H 7.106794 9.642339 9.786825 5.758059 7.679816 40 H 4.915237 7.283076 7.966358 3.581193 5.776462 41 H 6.501204 4.497481 2.583701 2.248555 3.931500 42 H 8.765041 4.498112 2.587686 5.970729 5.889148 43 H 7.270197 2.557605 4.499306 5.745326 5.020163 44 H 3.696779 2.323869 6.411455 3.345485 2.051426 45 H 3.625081 3.890306 6.706610 2.569114 2.057795 46 H 4.223724 4.805383 5.409532 2.567571 5.213884 47 H 3.538282 4.576919 6.401254 3.903426 5.931437 48 H 4.648455 3.724791 4.678699 3.272052 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688257 0.000000 9 N 9.807412 12.012495 7.606788 0.000000 10 C 1.318938 1.355924 6.152423 10.863505 0.000000 11 C 2.201354 1.318696 5.760598 11.720494 2.082982 12 C 2.440382 3.587346 3.289169 9.909928 3.468117 13 C 3.198084 4.419777 2.953781 9.960425 4.223940 14 C 4.643485 5.818235 2.463229 10.008114 5.715033 15 C 5.690871 6.889071 3.133051 10.287443 6.726617 16 C 4.972012 6.463535 1.301552 8.865628 6.189309 17 C 6.463989 8.097565 2.300816 7.744369 7.716410 18 C 5.741363 7.617615 1.376351 6.843713 7.045596 19 C 8.882918 11.095949 6.465032 1.159422 9.993398 20 C 6.221070 8.289312 2.455747 5.377765 7.516395 21 C 7.229874 9.255072 3.729631 4.819519 8.483068 22 C 7.972641 10.080309 4.867819 3.501363 9.181804 23 C 7.831308 10.037019 5.070818 2.586418 9.012312 24 C 6.911229 9.155816 4.228666 3.501534 8.108944 25 C 6.047597 8.245507 2.849233 4.820586 7.316604 26 C 3.620660 4.165662 4.409837 11.310036 4.258091 27 C 4.000036 4.543614 5.167236 11.523927 4.469568 28 C 4.962175 4.962520 6.509934 12.848221 5.123895 29 C 5.549467 5.068097 7.178516 13.908210 5.571934 30 C 5.279180 4.722397 6.658334 13.739685 5.397780 31 C 4.365642 4.258242 5.336283 12.502780 4.761142 32 H 2.094546 2.144705 6.883425 10.892615 1.077444 33 H 3.224353 2.147027 6.088861 12.467555 3.140560 34 H 3.498015 5.418117 1.960797 8.143181 4.745419 35 H 5.063226 5.866529 3.314886 10.914362 6.005710 36 H 7.351605 8.954603 3.340567 7.705719 8.582425 37 H 7.625920 9.512526 4.075950 5.620157 8.859043 38 H 8.842378 10.900097 5.825733 3.483232 10.019390 39 H 7.088706 9.347357 4.861777 3.484065 8.221123 40 H 5.504996 7.690681 2.492035 5.631934 6.768380 41 H 3.954058 4.919484 4.919185 10.748855 4.542413 42 H 6.460803 5.753900 8.246987 14.916040 6.337663 43 H 6.034450 5.190966 7.413508 14.629553 6.056171 44 H 3.283842 3.899638 3.763587 10.633566 4.107116 45 H 2.618750 4.195402 2.695809 8.930750 3.814718 46 H 5.622641 7.074978 2.924570 9.531915 6.711242 47 H 6.651829 7.841353 3.442845 10.486465 7.718128 48 H 5.879560 6.795512 4.132766 11.228114 6.760845 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439420 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892118 2.503783 1.499654 2.477765 17 C 7.054107 4.644526 4.772171 3.903883 4.682903 18 C 6.703047 4.263537 4.238301 3.656493 4.325978 19 C 10.730348 8.835829 8.880964 8.881364 9.192111 20 C 7.544467 5.242685 5.249703 4.912689 5.438162 21 C 8.531544 6.310134 6.508844 6.131029 6.725064 22 C 9.485621 7.381230 7.567782 7.321299 7.829372 23 C 9.564010 7.548549 7.584865 7.508277 7.869314 24 C 8.698251 6.686585 6.541159 6.558199 6.809104 25 C 7.652450 5.486426 5.286974 5.200038 5.508908 26 C 3.289884 2.527690 1.516852 2.516200 3.004241 27 C 4.023256 3.635920 2.525856 3.555030 3.567909 28 C 4.603721 4.771059 3.793516 4.696175 4.572021 29 C 4.615151 5.106180 4.334281 5.072600 5.081096 30 C 3.981997 4.383987 3.832053 4.406837 4.702390 31 C 3.266116 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118834 6.635765 7.563472 33 H 1.077242 2.824330 3.702721 4.709137 5.898386 34 H 4.705302 2.636693 1.919509 2.479205 3.009008 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918663 5.584702 5.821908 4.936884 5.688585 37 H 8.707943 6.489815 6.815561 6.306845 7.009027 38 H 10.312015 8.254073 8.534778 8.253632 8.805205 39 H 9.001530 7.130703 6.869695 7.025291 7.144924 40 H 7.109840 4.979582 4.552105 4.566370 4.737703 41 H 4.532029 3.894881 2.722456 3.780314 3.654166 42 H 5.438536 6.153183 5.413634 6.115879 6.037336 43 H 4.437175 5.042144 4.676266 5.095442 5.453625 44 H 2.639068 1.086283 2.183297 2.663832 4.134528 45 H 3.272354 1.087347 2.157234 2.846544 4.213213 46 H 6.183934 4.175126 2.772161 2.157894 1.088367 47 H 6.752511 4.686126 3.498495 2.163429 1.088348 48 H 5.818473 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014991 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195448 4.257304 1.426996 2.791349 24 C 5.521197 4.938378 3.753457 2.446515 2.417699 25 C 4.140566 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257944 6.734672 27 C 4.828071 7.187818 6.530107 10.533948 7.362841 28 C 6.071541 8.466841 7.874730 11.876795 8.739044 29 C 6.522948 8.911682 8.507783 12.898492 9.517750 30 C 5.829226 8.135194 7.910535 12.682030 9.047037 31 C 4.500166 6.782132 6.560225 11.426211 7.714655 32 H 7.059446 8.501886 7.733267 10.105406 8.039364 33 H 5.474017 7.182311 7.017441 11.440189 8.010617 34 H 2.469945 4.213723 3.203075 7.088031 3.802405 35 H 2.117646 4.259943 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718419 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876080 4.619404 2.667717 3.397234 40 H 3.756367 4.032713 2.677065 4.580232 2.144417 41 H 4.847867 7.102466 6.268456 9.800977 6.920218 42 H 7.580137 9.971444 9.579788 13.920792 10.586199 43 H 6.474692 8.684828 8.601673 13.554866 9.808988 44 H 3.044560 4.662511 4.599562 9.535251 5.743969 45 H 2.631891 3.929953 3.455313 7.854235 4.314603 46 H 2.745155 4.782299 4.140392 8.473092 5.014329 47 H 2.699077 4.526475 4.395803 9.382327 5.560904 48 H 3.427888 5.713597 5.374939 10.150515 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015487 9.053775 8.999349 7.884738 6.674166 27 C 8.706499 9.618779 9.369054 8.138629 7.046382 28 C 10.083490 11.000258 10.732582 9.483811 8.412466 29 C 10.820352 11.833868 11.693961 10.504739 9.356103 30 C 10.279669 11.387045 11.407484 10.316230 9.085445 31 C 8.923700 10.050471 10.126342 9.084735 7.825794 32 H 8.966997 9.530702 9.244686 8.346269 7.705388 33 H 8.978120 10.028441 10.214555 9.380180 8.252431 34 H 5.148994 6.027410 5.843899 4.703093 3.517500 35 H 6.802508 8.064228 8.377823 7.511468 6.139643 36 H 2.909791 4.235112 5.267327 5.289118 4.294378 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286202 9.086828 8.704981 7.418138 6.423310 42 H 11.894906 12.899759 12.734083 11.525452 10.396536 43 H 10.990612 12.148198 12.253392 11.212093 9.951473 44 H 6.708049 7.877737 8.206532 7.445309 6.197486 45 H 5.310711 6.356149 6.568091 5.796520 4.630768 46 H 6.362605 7.338369 7.212598 6.061773 4.842063 47 H 6.749160 7.894665 8.044833 7.085334 5.784747 48 H 7.780638 8.868282 8.852726 7.736747 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138048 5.137020 5.711937 6.258461 6.254073 33 H 3.394586 4.308517 4.738264 4.449498 3.558668 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234977 8.256501 9.528794 9.938563 9.113646 37 H 8.326325 9.154216 10.513586 11.135850 10.472976 38 H 10.034442 10.646276 12.028666 12.830221 12.335262 39 H 8.100630 8.172254 9.469107 10.584163 10.535702 40 H 5.845261 6.097189 7.445391 8.444305 8.269854 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899031 4.197835 5.176407 5.237198 4.263604 45 H 3.443741 4.433333 5.668831 6.124743 5.451744 46 H 3.360044 3.611668 4.716546 5.485218 5.324336 47 H 3.995924 4.610998 5.522544 5.912965 5.448126 48 H 2.664142 3.038843 3.795239 4.214881 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716746 0.000000 33 H 2.932513 4.152789 0.000000 34 H 4.416178 5.389055 5.246787 0.000000 35 H 2.804369 7.004384 4.399140 3.488491 0.000000 36 H 7.763773 9.349361 8.016272 5.250112 5.199815 37 H 9.098911 9.416063 9.050782 5.696598 6.828910 38 H 10.984135 10.352233 10.832847 7.057450 8.936649 39 H 9.376979 8.350261 9.752616 4.963631 8.038003 40 H 7.066962 7.169762 7.724474 2.690533 5.584988 41 H 3.358331 5.064370 5.007875 3.154415 4.414023 42 H 3.376739 6.941945 5.223277 6.904350 5.947250 43 H 2.129389 6.932721 3.785512 6.532424 4.530593 44 H 2.972098 5.153431 2.541036 3.533789 2.451126 45 H 4.130979 4.682542 3.704992 2.395658 3.255611 46 H 4.353292 7.438530 6.392363 2.552604 3.054035 47 H 4.500943 8.579562 6.691691 3.836881 2.508507 48 H 3.199556 7.594926 5.775274 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263492 0.000000 38 H 4.686118 2.449298 0.000000 39 H 6.304104 4.943526 4.291545 0.000000 40 H 4.768858 4.285824 4.942320 2.465973 0.000000 41 H 8.175720 8.844681 10.138021 7.347799 5.422114 42 H 10.993770 12.213850 13.900887 11.566158 9.465818 43 H 9.610528 11.099365 13.062741 11.485311 9.182124 44 H 5.522496 6.719701 8.685227 7.982812 5.776895 45 H 4.826542 5.503530 7.206799 6.318197 4.271965 46 H 5.799923 6.801976 8.358385 6.287419 3.970984 47 H 5.429657 6.936472 8.818263 7.500023 5.133406 48 H 6.718192 8.072326 9.856942 7.990546 5.625191 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478373 7.181626 6.118493 1.767061 0.000000 46 H 3.371374 6.436872 6.187919 4.651681 4.332073 47 H 4.720077 6.816394 6.074731 4.766621 4.906486 48 H 3.315714 5.103960 4.705251 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630960151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232435347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000003 0.000009 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3327 2859. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000074 0.000005754 0.000002273 2 9 0.000002930 0.000004346 0.000002043 3 9 -0.000002835 -0.000002484 -0.000001277 4 8 -0.000001005 -0.000001339 -0.000000713 5 7 0.000004984 -0.000001201 0.000000076 6 7 0.000004756 -0.000003817 -0.000000937 7 7 0.000007476 -0.000003106 -0.000000312 8 7 -0.000001494 0.000001332 0.000000282 9 7 -0.000003634 -0.000007543 -0.000003323 10 6 0.000006225 -0.000004871 -0.000001077 11 6 0.000006439 -0.000000931 0.000000371 12 6 0.000003157 0.000000574 0.000000619 13 6 0.000000147 0.000000678 0.000000383 14 6 -0.000001126 0.000003248 0.000001098 15 6 -0.000004119 0.000003434 0.000000847 16 6 -0.000000814 0.000003187 0.000001250 17 6 -0.000000337 0.000004107 0.000001566 18 6 -0.000001073 0.000001794 0.000000438 19 6 -0.000003443 -0.000005803 -0.000002900 20 6 -0.000001614 -0.000000259 -0.000000283 21 6 -0.000000902 -0.000000017 -0.000000026 22 6 -0.000001270 -0.000001964 -0.000000928 23 6 -0.000002562 -0.000004092 -0.000001824 24 6 -0.000003476 -0.000004248 -0.000001892 25 6 -0.000002878 -0.000002390 -0.000001290 26 6 0.000000236 0.000000788 0.000000404 27 6 -0.000001217 -0.000000931 -0.000000583 28 6 -0.000001412 -0.000000772 -0.000000456 29 6 -0.000000050 0.000000976 0.000000390 30 6 0.000001387 0.000002785 0.000001156 31 6 0.000001294 0.000002776 0.000001189 32 1 0.000006694 -0.000006809 -0.000001857 33 1 0.000006947 0.000000926 0.000001188 34 1 -0.000001389 -0.000001233 -0.000000578 35 1 -0.000000131 0.000004838 0.000001841 36 1 0.000000125 0.000004952 0.000001943 37 1 0.000000161 0.000001580 0.000000639 38 1 -0.000000809 -0.000001706 -0.000000762 39 1 -0.000004508 -0.000005862 -0.000002835 40 1 -0.000003553 -0.000002520 -0.000001413 41 1 -0.000002372 -0.000002311 -0.000001180 42 1 -0.000000223 0.000001036 0.000000381 43 1 0.000002445 0.000004189 0.000001931 44 1 0.000004109 0.000002389 0.000001405 45 1 0.000003186 0.000000078 0.000000426 46 1 -0.000005126 0.000001785 0.000000087 47 1 -0.000005079 0.000005113 0.000001381 48 1 -0.000004320 0.000003544 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007543 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000058 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= 1.22D-10 DEPred=-5.76D-12 R=-2.11D+01 Trust test=-2.11D+01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00149 0.00236 0.00322 0.00381 0.00689 Eigenvalues --- 0.00847 0.01136 0.01349 0.01684 0.01770 Eigenvalues --- 0.01831 0.01891 0.01941 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02243 Eigenvalues --- 0.02251 0.02256 0.02272 0.02276 0.02282 Eigenvalues --- 0.02297 0.02312 0.02315 0.02325 0.02564 Eigenvalues --- 0.02603 0.02669 0.03846 0.04695 0.04832 Eigenvalues --- 0.04964 0.05118 0.05385 0.05459 0.05604 Eigenvalues --- 0.05697 0.05967 0.05974 0.06574 0.06946 Eigenvalues --- 0.07573 0.08337 0.08516 0.09611 0.12751 Eigenvalues --- 0.15232 0.15568 0.15747 0.15893 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16019 0.16078 0.16154 0.16406 0.17034 Eigenvalues --- 0.19144 0.19445 0.20602 0.22054 0.22245 Eigenvalues --- 0.22802 0.22912 0.23082 0.23609 0.24011 Eigenvalues --- 0.24199 0.24616 0.24955 0.24997 0.25105 Eigenvalues --- 0.25169 0.25715 0.25833 0.26250 0.26338 Eigenvalues --- 0.29543 0.30062 0.30477 0.31372 0.32618 Eigenvalues --- 0.33691 0.34191 0.34776 0.34954 0.35007 Eigenvalues --- 0.35077 0.35143 0.35357 0.35844 0.35950 Eigenvalues --- 0.35976 0.35993 0.36030 0.36086 0.36193 Eigenvalues --- 0.36407 0.36486 0.36594 0.37108 0.38549 Eigenvalues --- 0.39098 0.40175 0.41279 0.42292 0.42915 Eigenvalues --- 0.43187 0.43855 0.46113 0.46282 0.46878 Eigenvalues --- 0.47207 0.47492 0.47621 0.47953 0.48320 Eigenvalues --- 0.48845 0.49420 0.50325 0.52314 0.52726 Eigenvalues --- 0.53527 0.53940 0.54530 0.55846 0.60186 Eigenvalues --- 0.63685 0.67358 1.28760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.27093748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25674 0.74326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 -0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 -0.00000 0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 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0.00095 D98 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 -0.00000 0.00000 0.00537 D101 3.13377 -0.00000 0.00000 -0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 -0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 -0.00000 0.00000 -0.00000 0.02861 D106 -3.13393 0.00000 -0.00000 0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 -0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.282764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902628 8.103293 6.707136 2 9 0 -1.697549 11.031067 3.033316 3 9 0 2.321377 9.169077 -0.073995 4 8 0 1.177220 8.315209 4.492729 5 7 0 1.079582 11.286791 4.980643 6 7 0 2.365590 11.070332 5.324576 7 7 0 2.158122 13.025403 4.211692 8 7 0 -0.480595 7.326323 6.511784 9 7 0 3.577259 4.015141 12.028406 10 6 0 2.968208 12.140246 4.843189 11 6 0 0.976818 12.448667 4.315882 12 6 0 0.046923 10.313854 5.240961 13 6 0 0.063461 9.133610 4.239664 14 6 0 -1.258227 8.319402 4.395989 15 6 0 -1.262754 7.089750 3.487168 16 6 0 -1.428024 7.895495 5.824428 17 6 0 -2.170549 7.374872 8.072378 18 6 0 -0.877248 7.027816 7.795491 19 6 0 2.820837 4.525218 11.312929 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209545 6.270304 10.078507 22 6 0 0.686231 5.659431 10.933963 23 6 0 1.889848 5.153192 10.432460 24 6 0 2.181545 5.265144 9.070330 25 6 0 1.275835 5.875761 8.223201 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221437 9.171285 1.995200 28 6 0 1.317941 9.627574 0.693815 29 6 0 0.424517 10.533182 0.153488 30 6 0 -0.603798 11.000360 0.960236 31 6 0 -0.697585 10.542471 2.259112 32 1 0 4.028974 12.289551 4.958817 33 1 0 0.036848 12.824719 3.947789 34 1 0 0.991240 7.853618 5.328406 35 1 0 -2.085157 8.975308 4.125427 36 1 0 -2.727363 7.232284 8.982124 37 1 0 -1.127898 6.671747 10.482416 38 1 0 0.464219 5.577267 11.987851 39 1 0 3.110966 4.872884 8.683924 40 1 0 1.495138 5.957196 7.169201 41 1 0 1.937582 8.464202 2.381888 42 1 0 0.535072 10.864571 -0.868055 43 1 0 -1.328203 11.713679 0.596316 44 1 0 -0.907544 10.831564 5.209657 45 1 0 0.199257 9.921152 6.243409 46 1 0 -0.412454 6.452169 3.721737 47 1 0 -2.178381 6.518448 3.627676 48 1 0 -1.197892 7.387581 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646899 4.215455 4.784679 0.000000 5 N 5.382698 3.401460 5.619264 3.012953 0.000000 6 N 6.202332 4.664816 5.723748 3.113663 1.348688 7 N 7.487697 4.498015 5.767583 4.819447 2.185705 8 N 2.551095 5.225499 7.390485 2.793355 4.523699 9 N 9.328335 12.568153 13.213947 9.002067 10.430065 10 C 7.364646 5.125934 5.781430 4.238085 2.077062 11 C 6.296862 3.287370 5.642213 4.142090 1.342544 12 C 3.966876 2.903666 5.893421 2.414954 1.442483 13 C 3.993452 2.856006 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752952 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301273 17 C 1.711847 6.243688 9.474173 4.990559 5.951915 18 C 2.538372 6.275127 8.760423 4.097128 5.467305 19 C 8.171536 11.458354 12.307596 7.973747 9.425958 20 C 3.975418 7.546999 9.488112 4.770622 6.242813 21 C 4.688143 8.632134 10.857336 6.107837 7.267407 22 C 6.059574 9.846680 11.669038 6.984535 8.201459 23 C 6.748997 10.107728 11.256071 6.766580 8.246204 24 C 6.283995 9.205367 9.943788 5.591601 7.362072 25 C 4.971911 7.896398 8.987911 4.458369 6.311255 26 C 5.204202 2.363694 3.615463 2.349699 2.869737 27 C 6.352234 3.613441 2.343382 2.640544 3.661743 28 C 7.503111 4.066477 1.344111 4.021673 4.602902 29 C 7.741096 3.611711 2.347469 4.931022 4.929347 30 C 6.834067 2.344118 3.602760 4.781272 4.368006 31 C 5.531431 1.355745 4.055088 3.669419 3.334526 32 H 8.284231 6.171256 6.162989 4.913769 3.115271 33 H 6.208573 2.657363 5.895552 4.683277 2.125866 34 H 4.138291 4.753231 5.717134 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011225 36 H 2.442323 7.132993 10.547712 6.047575 6.851548 37 H 4.410411 8.649697 11.382968 6.625020 7.512729 38 H 6.752956 10.705180 12.721566 8.011339 9.059708 39 H 7.106795 9.642323 9.786821 5.758046 7.679779 40 H 4.915240 7.283060 7.966350 3.581173 5.776422 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765042 4.498112 2.587686 5.970729 5.889145 43 H 7.270201 2.557605 4.499306 5.745326 5.020158 44 H 3.696792 2.323870 6.411457 3.345485 2.051426 45 H 3.625100 3.890307 6.706609 2.569113 2.057795 46 H 4.223717 4.805382 5.409529 2.567570 5.213884 47 H 3.538268 4.576920 6.401252 3.903426 5.931437 48 H 4.648448 3.724791 4.678698 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688255 0.000000 9 N 9.807406 12.012484 7.606789 0.000000 10 C 1.318938 1.355924 6.152422 10.863499 0.000000 11 C 2.201354 1.318697 5.760594 11.720482 2.082982 12 C 2.440383 3.587346 3.289165 9.909918 3.468117 13 C 3.198081 4.419778 2.953780 9.960422 4.223938 14 C 4.643484 5.818235 2.463230 10.008115 5.715032 15 C 5.690868 6.889071 3.133056 10.287453 6.726614 16 C 4.972017 6.463537 1.301552 8.865628 6.189313 17 C 6.464008 8.097579 2.300816 7.744369 7.716429 18 C 5.741372 7.617620 1.376351 6.843714 7.045606 19 C 8.882914 11.095941 6.465033 1.159422 9.993393 20 C 6.221076 8.289314 2.455748 5.377765 7.516401 21 C 7.229900 9.255091 3.729633 4.819519 8.483094 22 C 7.972661 10.080324 4.867821 3.501363 9.181825 23 C 7.831307 10.037013 5.070819 2.586418 9.012310 24 C 6.911206 9.155792 4.228666 3.501534 8.108920 25 C 6.047575 8.245484 2.849232 4.820586 7.316582 26 C 3.620652 4.165661 4.409836 11.310035 4.258084 27 C 4.000027 4.543616 5.167236 11.523930 4.469562 28 C 4.962163 4.962520 6.509935 12.848225 5.123885 29 C 5.549454 5.068094 7.178516 13.908211 5.571922 30 C 5.279168 4.722390 6.658333 13.739684 5.397767 31 C 4.365632 4.258237 5.336282 12.502777 4.761132 32 H 2.094545 2.144705 6.883426 10.892612 1.077444 33 H 3.224353 2.147027 6.088856 12.467540 3.140560 34 H 3.498014 5.418120 1.960797 8.143182 4.745420 35 H 5.063224 5.866526 3.314886 10.914362 6.005707 36 H 7.351628 8.954619 3.340567 7.705719 8.582447 37 H 7.625964 9.512562 4.075952 5.620156 8.859088 38 H 8.842410 10.900123 5.825734 3.483232 10.019423 39 H 7.088665 9.347316 4.861776 3.484065 8.221080 40 H 5.504952 7.690641 2.492033 5.631934 6.768336 41 H 3.954051 4.919489 4.919186 10.748860 4.542410 42 H 6.460790 5.753896 8.246987 14.916042 6.337650 43 H 6.034438 5.190957 7.413507 14.629550 6.056157 44 H 3.283842 3.899637 3.763580 10.633552 4.107116 45 H 2.618753 4.195402 2.695804 8.930736 3.814719 46 H 5.622638 7.074979 2.924577 9.531929 6.711241 47 H 6.651827 7.841352 3.442850 10.486477 7.718126 48 H 5.879555 6.795512 4.132771 11.228126 6.760841 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439423 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503784 1.499654 2.477765 17 C 7.054117 4.644536 4.772176 3.903883 4.682898 18 C 6.703049 4.263538 4.238303 3.656494 4.325979 19 C 10.730337 8.835819 8.880962 8.881366 9.192121 20 C 7.544465 5.242683 5.249703 4.912690 5.438167 21 C 8.531557 6.310144 6.508851 6.131031 6.725064 22 C 9.485629 7.381235 7.567787 7.321302 7.829374 23 C 9.564001 7.548541 7.584863 7.508278 7.869323 24 C 8.698227 6.686565 6.541151 6.558200 6.809118 25 C 7.652427 5.486405 5.286965 5.200038 5.508921 26 C 3.289887 2.527690 1.516852 2.516200 3.004240 27 C 4.023262 3.635920 2.525856 3.555029 3.567907 28 C 4.603726 4.771059 3.793516 4.696174 4.572019 29 C 4.615153 5.106179 4.334281 5.072600 5.081095 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118831 6.635763 7.563469 33 H 1.077242 2.824330 3.702726 4.709138 5.898390 34 H 4.705304 2.636692 1.919509 2.479205 3.009010 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918675 5.584714 5.821913 4.936883 5.688579 37 H 8.707972 6.489837 6.815575 6.306848 7.009023 38 H 10.312032 8.254084 8.534787 8.253635 8.805206 39 H 9.001492 7.130673 6.869681 7.025291 7.144942 40 H 7.109802 4.979548 4.552087 4.566370 4.737722 41 H 4.532037 3.894882 2.722456 3.780313 3.654164 42 H 5.438538 6.153183 5.413634 6.115879 6.037336 43 H 4.437172 5.042144 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213214 46 H 6.183937 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818474 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734673 27 C 4.828071 7.187821 6.530108 10.533950 7.362843 28 C 6.071541 8.466842 7.874731 11.876798 8.739046 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047038 31 C 4.500166 6.782136 6.560226 11.426209 7.714654 32 H 7.059450 8.501907 7.733278 10.105405 8.039372 33 H 5.474018 7.182316 7.017440 11.440175 8.010612 34 H 2.469946 4.213727 3.203078 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677065 4.580232 2.144417 41 H 4.847867 7.102468 6.268458 9.800981 6.920221 42 H 7.580137 9.971446 9.579789 13.920794 10.586201 43 H 6.474692 8.684831 8.601674 13.554863 9.808988 44 H 3.044560 4.662518 4.599560 9.535238 5.743963 45 H 2.631896 3.929968 3.455317 7.854223 4.314600 46 H 2.745155 4.782296 4.140395 8.473105 5.014336 47 H 2.699076 4.526466 4.395803 9.382338 5.560908 48 H 3.427887 5.713593 5.374940 10.150526 6.475024 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999348 7.884731 6.674159 27 C 8.706507 9.618786 9.369056 8.138625 7.046378 28 C 10.083497 11.000266 10.732585 9.483808 8.412462 29 C 10.820359 11.833874 11.693963 10.504735 9.356098 30 C 10.279675 11.387050 11.407483 10.316223 9.085438 31 C 8.923706 10.050476 10.126340 9.084727 7.825786 32 H 8.967029 9.530729 9.244688 8.346246 7.705367 33 H 8.978127 10.028443 10.214544 9.380156 8.252409 34 H 5.149003 6.027417 5.843900 4.703087 3.517492 35 H 6.802509 8.064229 8.377822 7.511467 6.139642 36 H 2.909788 4.235111 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286211 9.086837 8.704986 7.418136 6.423307 42 H 11.894913 12.899766 12.734085 11.525448 10.396532 43 H 10.990617 12.148202 12.253390 11.212085 9.951466 44 H 6.708054 7.877738 8.206521 7.445288 6.197465 45 H 5.310723 6.356155 6.568081 5.796495 4.630743 46 H 6.362607 7.338374 7.212610 6.061791 4.842080 47 H 6.749156 7.894665 8.044843 7.085352 5.784765 48 H 7.780639 8.868285 8.852735 7.736761 6.467218 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138039 5.137010 5.711922 6.258444 6.254058 33 H 3.394596 4.308531 4.738278 4.449511 3.558677 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234981 8.256504 9.528797 9.938566 9.113649 37 H 8.326338 9.154229 10.513598 11.135862 10.472987 38 H 10.034451 10.646287 12.028677 12.830230 12.335270 39 H 8.100618 8.172246 9.469100 10.584154 10.535691 40 H 5.845247 6.097177 7.445381 8.444294 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237200 4.263606 45 H 3.443741 4.433333 5.668830 6.124742 5.451743 46 H 3.360042 3.611665 4.716543 5.485216 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716734 0.000000 33 H 2.932520 4.152789 0.000000 34 H 4.416178 5.389056 5.246791 0.000000 35 H 2.804369 7.004381 4.399139 3.488491 0.000000 36 H 7.763776 9.349387 8.016278 5.250116 5.199814 37 H 9.098923 9.416113 9.050803 5.696612 6.828912 38 H 10.984143 10.352273 10.832858 7.057460 8.936650 39 H 9.376966 8.350216 9.752582 4.963619 8.038002 40 H 7.066948 7.169717 7.724440 2.690512 5.584986 41 H 3.358331 5.064363 5.007888 3.154416 4.414022 42 H 3.376739 6.941927 5.223290 6.904350 5.947250 43 H 2.129389 6.932705 3.785518 6.532424 4.530593 44 H 2.972099 5.153431 2.541034 3.533787 2.451126 45 H 4.130979 4.682545 3.704990 2.395655 3.255614 46 H 4.353291 7.438527 6.392368 2.552607 3.054035 47 H 4.500943 8.579559 6.691694 3.836882 2.508507 48 H 3.199557 7.594920 5.775280 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175723 8.844694 10.138033 7.347792 5.422103 42 H 10.993772 12.213862 13.900896 11.566151 9.465809 43 H 9.610532 11.099377 13.062748 11.485299 9.182111 44 H 5.522505 6.719718 8.685234 7.982783 5.776864 45 H 4.826559 5.503557 7.206813 6.318161 4.271925 46 H 5.799918 6.801974 8.358387 6.287442 3.971009 47 H 5.429646 6.936459 8.818258 7.500048 5.133434 48 H 6.718186 8.072324 9.856943 7.990563 5.625208 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715718 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371371 6.436870 6.187919 4.651680 4.332074 47 H 4.720075 6.816393 6.074732 4.766620 4.906488 48 H 3.315713 5.103960 4.705251 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630534808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232010003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000003 -0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3459. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3459. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1268 224. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000160 0.000005770 0.000002257 2 9 0.000002944 0.000004336 0.000002020 3 9 -0.000002781 -0.000002497 -0.000001323 4 8 -0.000001095 -0.000001355 -0.000000650 5 7 0.000004811 -0.000001220 0.000000039 6 7 0.000004641 -0.000003800 -0.000000893 7 7 0.000007481 -0.000003149 -0.000000321 8 7 -0.000001450 0.000001294 0.000000282 9 7 -0.000003658 -0.000007534 -0.000003350 10 6 0.000006340 -0.000004757 -0.000001120 11 6 0.000006519 -0.000000992 0.000000428 12 6 0.000003213 0.000000589 0.000000603 13 6 0.000000240 0.000000785 0.000000283 14 6 -0.000001152 0.000003225 0.000001125 15 6 -0.000004118 0.000003434 0.000000842 16 6 -0.000000965 0.000003239 0.000001094 17 6 -0.000000266 0.000004114 0.000001557 18 6 -0.000001127 0.000001728 0.000000628 19 6 -0.000003262 -0.000005930 -0.000002727 20 6 -0.000001644 -0.000000223 -0.000000276 21 6 -0.000000864 -0.000000005 -0.000000102 22 6 -0.000001374 -0.000001874 -0.000000904 23 6 -0.000002673 -0.000004034 -0.000001846 24 6 -0.000003469 -0.000004271 -0.000002047 25 6 -0.000002945 -0.000002377 -0.000001282 26 6 0.000000137 0.000000877 0.000000318 27 6 -0.000001349 -0.000000875 -0.000000442 28 6 -0.000001388 -0.000000797 -0.000000442 29 6 -0.000000109 0.000001034 0.000000358 30 6 0.000001332 0.000002760 0.000001284 31 6 0.000001496 0.000002600 0.000001211 32 1 0.000006689 -0.000006801 -0.000001839 33 1 0.000006969 0.000000890 0.000001179 34 1 -0.000001344 -0.000001201 -0.000000625 35 1 -0.000000114 0.000004811 0.000001864 36 1 0.000000146 0.000004948 0.000001935 37 1 0.000000187 0.000001625 0.000000648 38 1 -0.000000774 -0.000001686 -0.000000750 39 1 -0.000004493 -0.000005915 -0.000002835 40 1 -0.000003561 -0.000002555 -0.000001424 41 1 -0.000002343 -0.000002311 -0.000001186 42 1 -0.000000212 0.000001035 0.000000360 43 1 0.000002439 0.000004191 0.000001911 44 1 0.000004139 0.000002376 0.000001417 45 1 0.000003182 0.000000078 0.000000417 46 1 -0.000005136 0.000001781 0.000000080 47 1 -0.000005081 0.000005106 0.000001378 48 1 -0.000004317 0.000003534 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007534 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000014 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= -1.03D-10 DEPred=-2.28D-11 R= 4.52D+00 Trust test= 4.52D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00233 0.00293 0.00348 0.00690 Eigenvalues --- 0.00845 0.01128 0.01341 0.01684 0.01763 Eigenvalues --- 0.01830 0.01887 0.01941 0.02113 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02242 Eigenvalues --- 0.02251 0.02256 0.02272 0.02274 0.02282 Eigenvalues --- 0.02297 0.02312 0.02315 0.02325 0.02556 Eigenvalues --- 0.02597 0.02668 0.03817 0.04694 0.04826 Eigenvalues --- 0.04963 0.05118 0.05387 0.05452 0.05604 Eigenvalues --- 0.05697 0.05954 0.05977 0.06562 0.06900 Eigenvalues --- 0.07545 0.08287 0.08494 0.09610 0.12737 Eigenvalues --- 0.15184 0.15518 0.15748 0.15896 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16019 0.16077 0.16154 0.16395 0.17039 Eigenvalues --- 0.19150 0.19434 0.20632 0.22055 0.22255 Eigenvalues --- 0.22774 0.22903 0.23080 0.23603 0.24020 Eigenvalues --- 0.24226 0.24624 0.24956 0.24994 0.25112 Eigenvalues --- 0.25171 0.25730 0.25817 0.26206 0.26334 Eigenvalues --- 0.29492 0.30064 0.30444 0.31351 0.32589 Eigenvalues --- 0.33672 0.34201 0.34769 0.34950 0.35004 Eigenvalues --- 0.35070 0.35132 0.35356 0.35843 0.35949 Eigenvalues --- 0.35978 0.35993 0.36030 0.36082 0.36187 Eigenvalues --- 0.36407 0.36487 0.36597 0.37122 0.38541 Eigenvalues --- 0.39141 0.40150 0.41290 0.42293 0.42917 Eigenvalues --- 0.43169 0.43821 0.46108 0.46283 0.46856 Eigenvalues --- 0.47174 0.47458 0.47615 0.47957 0.48313 Eigenvalues --- 0.48848 0.49391 0.50321 0.52309 0.52705 Eigenvalues --- 0.53494 0.53932 0.54532 0.55874 0.60174 Eigenvalues --- 0.63652 0.67442 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.05552664D-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= 2.04337658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 -0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 -0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 0.00000 0.00000 1.24439 D6 -0.85038 0.00000 0.00000 0.00000 0.00000 -0.85038 D7 -2.93369 -0.00000 0.00000 0.00000 0.00000 -2.93369 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 0.00000 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-0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 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=-1.422950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103302 6.707139 2 9 0 -1.697552 11.031062 3.033312 3 9 0 2.321385 9.169081 -0.073991 4 8 0 1.177222 8.315213 4.492732 5 7 0 1.079576 11.286794 4.980644 6 7 0 2.365582 11.070340 5.324584 7 7 0 2.158115 13.025407 4.211695 8 7 0 -0.480595 7.326321 6.511783 9 7 0 3.577257 4.015129 12.028400 10 6 0 2.968200 12.140253 4.843198 11 6 0 0.976811 12.448668 4.315880 12 6 0 0.046918 10.313855 5.240961 13 6 0 0.063461 9.133611 4.239664 14 6 0 -1.258226 8.319399 4.395988 15 6 0 -1.262748 7.089747 3.487169 16 6 0 -1.428023 7.895495 5.824427 17 6 0 -2.170545 7.374882 8.072381 18 6 0 -0.877246 7.027818 7.795491 19 6 0 2.820835 4.525208 11.312925 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209536 6.270320 10.078510 22 6 0 0.686240 5.659444 10.933964 23 6 0 1.889847 5.153186 10.432457 24 6 0 2.181536 5.265122 9.070324 25 6 0 1.275826 5.875743 8.223196 26 6 0 0.192924 9.629566 2.812041 27 6 0 1.221441 9.171288 1.995202 28 6 0 1.317946 9.627576 0.693817 29 6 0 0.424520 10.533181 0.153488 30 6 0 -0.603798 11.000356 0.960234 31 6 0 -0.697586 10.542468 2.259110 32 1 0 4.028965 12.289562 4.958830 33 1 0 0.036842 12.824717 3.947782 34 1 0 0.991241 7.853620 5.328407 35 1 0 -2.085157 8.975303 4.125424 36 1 0 -2.727357 7.232298 8.982128 37 1 0 -1.127881 6.671778 10.482421 38 1 0 0.464235 5.577292 11.987854 39 1 0 3.110949 4.872848 8.683915 40 1 0 1.495122 5.957166 7.169194 41 1 0 1.937587 8.464207 2.381892 42 1 0 0.535076 10.864569 -0.868055 43 1 0 -1.328205 11.713672 0.596312 44 1 0 -0.907550 10.831564 5.209654 45 1 0 0.199251 9.921154 6.243409 46 1 0 -0.412448 6.452167 3.721741 47 1 0 -2.178374 6.518442 3.627675 48 1 0 -1.197884 7.387576 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849844 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215455 4.784679 0.000000 5 N 5.382687 3.401462 5.619264 3.012953 0.000000 6 N 6.202320 4.664819 5.723753 3.113664 1.348688 7 N 7.487686 4.498018 5.767582 4.819446 2.185704 8 N 2.551095 5.225500 7.390485 2.793355 4.523701 9 N 9.328335 12.568156 13.213944 9.002066 10.430071 10 C 7.364634 5.125938 5.781434 4.238085 2.077062 11 C 6.296852 3.287371 5.642210 4.142088 1.342544 12 C 3.966866 2.903666 5.893421 2.414954 1.442483 13 C 3.993449 2.856006 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789325 2.437372 3.822639 15 C 3.752958 3.991116 5.463652 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955821 4.301271 17 C 1.711847 6.243684 9.474173 4.990556 5.951905 18 C 2.538372 6.275127 8.760422 4.097126 5.467302 19 C 8.171536 11.458357 12.307593 7.973747 9.425964 20 C 3.975418 7.547000 9.488111 4.770621 6.242813 21 C 4.688143 8.632130 10.857331 6.107831 7.267396 22 C 6.059574 9.846677 11.669033 6.984529 8.201451 23 C 6.748997 10.107731 11.256069 6.766579 8.246208 24 C 6.283994 9.205373 9.943789 5.591606 7.362087 25 C 4.971910 7.896404 8.987913 4.458374 6.311270 26 C 5.204199 2.363694 3.615463 2.349699 2.869738 27 C 6.352232 3.613440 2.343382 2.640544 3.661743 28 C 7.503110 4.066477 1.344111 4.021673 4.602903 29 C 7.741094 3.611711 2.347469 4.931022 4.929348 30 C 6.834065 2.344118 3.602760 4.781272 4.368008 31 C 5.531427 1.355745 4.055088 3.669419 3.334528 32 H 8.284219 6.171260 6.162995 4.913770 3.115271 33 H 6.208565 2.657363 5.895545 4.683274 2.125866 34 H 4.138288 4.753231 5.717134 0.972631 3.451872 35 H 2.844977 2.359892 6.090176 3.348693 4.011226 36 H 2.442323 7.132989 10.547711 6.047572 6.851537 37 H 4.410411 8.649688 11.382960 6.625010 7.512708 38 H 6.752956 10.705175 12.721559 8.011331 9.059694 39 H 7.106794 9.642333 9.786824 5.758055 7.679804 40 H 4.915238 7.283070 7.966356 3.581187 5.776449 41 H 6.501204 4.497481 2.583701 2.248555 3.931500 42 H 8.765041 4.498112 2.587686 5.970729 5.889146 43 H 7.270198 2.557605 4.499306 5.745326 5.020160 44 H 3.696782 2.323870 6.411456 3.345485 2.051426 45 H 3.625087 3.890306 6.706609 2.569113 2.057795 46 H 4.223722 4.805383 5.409532 2.567570 5.213884 47 H 3.538278 4.576920 6.401254 3.903426 5.931437 48 H 4.648453 3.724792 4.678699 3.272052 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688257 0.000000 9 N 9.807411 12.012492 7.606788 0.000000 10 C 1.318938 1.355924 6.152424 10.863505 0.000000 11 C 2.201354 1.318696 5.760596 11.720490 2.082982 12 C 2.440382 3.587346 3.289167 9.909924 3.468117 13 C 3.198083 4.419777 2.953781 9.960424 4.223939 14 C 4.643484 5.818235 2.463229 10.008114 5.715033 15 C 5.690870 6.889071 3.133052 10.287447 6.726616 16 C 4.972014 6.463535 1.301552 8.865628 6.189311 17 C 6.463996 8.097569 2.300816 7.744369 7.716417 18 C 5.741367 7.617617 1.376351 6.843714 7.045601 19 C 8.882918 11.095947 6.465032 1.159422 9.993398 20 C 6.221074 8.289313 2.455748 5.377765 7.516398 21 C 7.229884 9.255079 3.729632 4.819519 8.483078 22 C 7.972649 10.080314 4.867820 3.501363 9.181812 23 C 7.831309 10.037017 5.070819 2.586418 9.012313 24 C 6.911222 9.155809 4.228666 3.501534 8.108938 25 C 6.047591 8.245500 2.849233 4.820586 7.316598 26 C 3.620655 4.165662 4.409836 11.310035 4.258087 27 C 4.000031 4.543615 5.167236 11.523928 4.469565 28 C 4.962168 4.962520 6.509935 12.848223 5.123890 29 C 5.549460 5.068095 7.178517 13.908210 5.571927 30 C 5.279173 4.722393 6.658334 13.739684 5.397772 31 C 4.365636 4.258239 5.336283 12.502779 4.761136 32 H 2.094546 2.144705 6.883427 10.892617 1.077444 33 H 3.224353 2.147027 6.088859 12.467549 3.140560 34 H 3.498015 5.418119 1.960797 8.143181 4.745421 35 H 5.063225 5.866527 3.314886 10.914362 6.005708 36 H 7.351614 8.954607 3.340567 7.705719 8.582433 37 H 7.625937 9.512537 4.075951 5.620156 8.859060 38 H 8.842391 10.900106 5.825733 3.483232 10.019403 39 H 7.088693 9.347345 4.861777 3.484065 8.221111 40 H 5.504983 7.690669 2.492034 5.631934 6.768367 41 H 3.954054 4.919487 4.919186 10.748857 4.542412 42 H 6.460795 5.753898 8.246987 14.916041 6.337655 43 H 6.034443 5.190961 7.413507 14.629552 6.056163 44 H 3.283842 3.899637 3.763583 10.633559 4.107116 45 H 2.618752 4.195402 2.695807 8.930744 3.814718 46 H 5.622640 7.074979 2.924572 9.531920 6.711242 47 H 6.651828 7.841353 3.442847 10.486470 7.718127 48 H 5.879557 6.795512 4.132768 11.228118 6.760843 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439422 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892119 2.503783 1.499654 2.477765 17 C 7.054109 4.644529 4.772173 3.903883 4.682901 18 C 6.703047 4.263537 4.238302 3.656494 4.325978 19 C 10.730344 8.835825 8.880963 8.881364 9.192114 20 C 7.544466 5.242684 5.249703 4.912689 5.438164 21 C 8.531547 6.310137 6.508846 6.131030 6.725064 22 C 9.485623 7.381231 7.567784 7.321300 7.829373 23 C 9.564006 7.548545 7.584864 7.508277 7.869317 24 C 8.698243 6.686578 6.541156 6.558199 6.809109 25 C 7.652442 5.486418 5.286971 5.200038 5.508912 26 C 3.289886 2.527690 1.516852 2.516200 3.004241 27 C 4.023260 3.635920 2.525855 3.555029 3.567909 28 C 4.603724 4.771059 3.793516 4.696175 4.572021 29 C 4.615152 5.106179 4.334281 5.072600 5.081097 30 C 3.981997 4.383986 3.832053 4.406837 4.702391 31 C 3.266115 3.081880 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118833 6.635764 7.563471 33 H 1.077242 2.824330 3.702724 4.709137 5.898388 34 H 4.705304 2.636693 1.919509 2.479205 3.009008 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918665 5.584705 5.821909 4.936883 5.688583 37 H 8.707951 6.489821 6.815566 6.306846 7.009026 38 H 10.312019 8.254076 8.534781 8.253633 8.805205 39 H 9.001517 7.130692 6.869690 7.025291 7.144930 40 H 7.109828 4.979570 4.552099 4.566370 4.737710 41 H 4.532034 3.894881 2.722456 3.780314 3.654165 42 H 5.438537 6.153183 5.413634 6.115879 6.037337 43 H 4.437173 5.042144 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183297 2.663831 4.134527 45 H 3.272354 1.087347 2.157234 2.846545 4.213213 46 H 6.183936 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498495 2.163429 1.088348 48 H 5.818474 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191992 5.722686 10.257944 6.734672 27 C 4.828071 7.187819 6.530107 10.533949 7.362842 28 C 6.071541 8.466841 7.874731 11.876796 8.739045 29 C 6.522948 8.911682 8.507783 12.898492 9.517751 30 C 5.829226 8.135194 7.910535 12.682029 9.047037 31 C 4.500166 6.782133 6.560225 11.426210 7.714654 32 H 7.059448 8.501894 7.733272 10.105408 8.039369 33 H 5.474016 7.182310 7.017439 11.440183 8.010614 34 H 2.469945 4.213724 3.203076 7.088031 3.802406 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825399 2.718418 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876080 4.619404 2.667717 3.397234 40 H 3.756367 4.032714 2.677065 4.580232 2.144417 41 H 4.847867 7.102467 6.268457 9.800978 6.920219 42 H 7.580137 9.971444 9.579789 13.920793 10.586200 43 H 6.474691 8.684829 8.601673 13.554864 9.808988 44 H 3.044559 4.662511 4.599560 9.535245 5.743965 45 H 2.631893 3.929958 3.455314 7.854230 4.314601 46 H 2.745155 4.782298 4.140393 8.473096 5.014331 47 H 2.699077 4.526473 4.395803 9.382331 5.560906 48 H 3.427887 5.713596 5.374939 10.150519 6.475021 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015490 9.053776 8.999348 7.884735 6.674164 27 C 8.706502 9.618782 9.369055 8.138628 7.046381 28 C 10.083492 11.000261 10.732583 9.483810 8.412465 29 C 10.820354 11.833870 11.693962 10.504738 9.356102 30 C 10.279671 11.387047 11.407483 10.316227 9.085442 31 C 8.923702 10.050472 10.126341 9.084732 7.825791 32 H 8.967010 9.530714 9.244689 8.346264 7.705383 33 H 8.978120 10.028439 10.214550 9.380171 8.252423 34 H 5.148998 6.027413 5.843900 4.703091 3.517497 35 H 6.802508 8.064229 8.377822 7.511468 6.139643 36 H 2.909790 4.235112 5.267327 5.289119 4.294379 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286205 9.086831 8.704983 7.418138 6.423309 42 H 11.894909 12.899761 12.734084 11.525451 10.396535 43 H 10.990613 12.148198 12.253391 11.212090 9.951470 44 H 6.708049 7.877736 8.206527 7.445300 6.197477 45 H 5.310714 6.356150 6.568086 5.796510 4.630758 46 H 6.362606 7.338371 7.212602 6.061779 4.842069 47 H 6.749159 7.894666 8.044837 7.085340 5.784753 48 H 7.780639 8.868283 8.852729 7.736752 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138044 5.137015 5.711929 6.258452 6.254064 33 H 3.394592 4.308525 4.738272 4.449505 3.558673 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234978 8.256502 9.528795 9.938564 9.113647 37 H 8.326329 9.154220 10.513590 11.135854 10.472979 38 H 10.034445 10.646280 12.028670 12.830224 12.335264 39 H 8.100626 8.172252 9.469105 10.584160 10.535698 40 H 5.845257 6.097186 7.445388 8.444302 8.269850 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176408 5.237200 4.263605 45 H 3.443741 4.433333 5.668830 6.124742 5.451743 46 H 3.360044 3.611668 4.716546 5.485218 5.324336 47 H 3.995924 4.610998 5.522544 5.912966 5.448127 48 H 2.664142 3.038843 3.795239 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716740 0.000000 33 H 2.932517 4.152789 0.000000 34 H 4.416178 5.389056 5.246790 0.000000 35 H 2.804369 7.004382 4.399139 3.488491 0.000000 36 H 7.763773 9.349371 8.016270 5.250113 5.199814 37 H 9.098914 9.416082 9.050787 5.696603 6.828911 38 H 10.984137 10.352249 10.832848 7.057453 8.936649 39 H 9.376974 8.350248 9.752604 4.963627 8.038003 40 H 7.066958 7.169749 7.724463 2.690526 5.584988 41 H 3.358331 5.064367 5.007882 3.154416 4.414022 42 H 3.376739 6.941935 5.223285 6.904350 5.947250 43 H 2.129389 6.932712 3.785515 6.532424 4.530593 44 H 2.972099 5.153431 2.541035 3.533788 2.451126 45 H 4.130979 4.682543 3.704991 2.395657 3.255613 46 H 4.353293 7.438529 6.392366 2.552605 3.054035 47 H 4.500943 8.579561 6.691693 3.836881 2.508507 48 H 3.199557 7.594923 5.775278 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263489 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768860 4.285824 4.942320 2.465972 0.000000 41 H 8.175722 8.844685 10.138025 7.347797 5.422111 42 H 10.993770 12.213854 13.900890 11.566156 9.465816 43 H 9.610529 11.099368 13.062743 11.485307 9.182120 44 H 5.522497 6.719705 8.685227 7.982801 5.776884 45 H 4.826548 5.503539 7.206803 6.318183 4.271950 46 H 5.799921 6.801976 8.358386 6.287427 3.970992 47 H 5.429654 6.936468 8.818262 7.500032 5.133416 48 H 6.718190 8.072326 9.856942 7.990552 5.625197 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371374 6.436872 6.187920 4.651680 4.332073 47 H 4.720076 6.816394 6.074732 4.766620 4.906487 48 H 3.315713 5.103961 4.705252 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631258632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232733817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000002 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2833 1533. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3446 3298. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000051 0.000005777 0.000002262 2 9 0.000002914 0.000004347 0.000002049 3 9 -0.000002835 -0.000002482 -0.000001277 4 8 -0.000001044 -0.000001365 -0.000000692 5 7 0.000004877 -0.000001297 0.000000093 6 7 0.000004718 -0.000003779 -0.000000925 7 7 0.000007531 -0.000003111 -0.000000321 8 7 -0.000001494 0.000001295 0.000000373 9 7 -0.000003684 -0.000007510 -0.000003374 10 6 0.000006262 -0.000004821 -0.000001095 11 6 0.000006487 -0.000000929 0.000000383 12 6 0.000003167 0.000000586 0.000000623 13 6 0.000000209 0.000000734 0.000000386 14 6 -0.000001134 0.000003231 0.000001090 15 6 -0.000004117 0.000003422 0.000000836 16 6 -0.000000833 0.000003196 0.000001230 17 6 -0.000000237 0.000004088 0.000001558 18 6 -0.000001063 0.000001774 0.000000462 19 6 -0.000003141 -0.000006012 -0.000002610 20 6 -0.000001639 -0.000000234 -0.000000304 21 6 -0.000000883 -0.000000003 -0.000000124 22 6 -0.000001454 -0.000001867 -0.000000865 23 6 -0.000002701 -0.000004005 -0.000001915 24 6 -0.000003460 -0.000004227 -0.000002127 25 6 -0.000002969 -0.000002355 -0.000001278 26 6 0.000000184 0.000000813 0.000000398 27 6 -0.000001240 -0.000000916 -0.000000568 28 6 -0.000001421 -0.000000751 -0.000000487 29 6 -0.000000063 0.000000978 0.000000403 30 6 0.000001397 0.000002764 0.000001175 31 6 0.000001370 0.000002725 0.000001171 32 1 0.000006680 -0.000006807 -0.000001854 33 1 0.000006935 0.000000917 0.000001174 34 1 -0.000001373 -0.000001212 -0.000000604 35 1 -0.000000136 0.000004838 0.000001844 36 1 0.000000129 0.000004947 0.000001935 37 1 0.000000178 0.000001589 0.000000649 38 1 -0.000000780 -0.000001715 -0.000000736 39 1 -0.000004473 -0.000005896 -0.000002822 40 1 -0.000003550 -0.000002539 -0.000001393 41 1 -0.000002355 -0.000002319 -0.000001174 42 1 -0.000000221 0.000001030 0.000000390 43 1 0.000002441 0.000004191 0.000001925 44 1 0.000004122 0.000002388 0.000001413 45 1 0.000003182 0.000000080 0.000000409 46 1 -0.000005131 0.000001787 0.000000087 47 1 -0.000005081 0.000005113 0.000001381 48 1 -0.000004318 0.000003544 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007531 RMS 0.000002833 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 0.000000036 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= -5.91D-12 DEPred=-1.42D-12 R= 4.15D+00 Trust test= 4.15D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00235 0.00315 0.00362 0.00688 Eigenvalues --- 0.00845 0.01132 0.01344 0.01685 0.01768 Eigenvalues --- 0.01830 0.01888 0.01941 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02242 Eigenvalues --- 0.02251 0.02256 0.02272 0.02275 0.02282 Eigenvalues --- 0.02297 0.02312 0.02315 0.02325 0.02562 Eigenvalues --- 0.02601 0.02668 0.03840 0.04695 0.04831 Eigenvalues --- 0.04963 0.05118 0.05384 0.05456 0.05604 Eigenvalues --- 0.05697 0.05959 0.05971 0.06569 0.06929 Eigenvalues --- 0.07564 0.08332 0.08509 0.09609 0.12749 Eigenvalues --- 0.15212 0.15564 0.15756 0.15893 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16019 0.16078 0.16155 0.16411 0.17044 Eigenvalues --- 0.19151 0.19448 0.20588 0.22055 0.22244 Eigenvalues --- 0.22799 0.22905 0.23085 0.23608 0.24010 Eigenvalues --- 0.24189 0.24618 0.24956 0.24998 0.25102 Eigenvalues --- 0.25170 0.25717 0.25833 0.26253 0.26340 Eigenvalues --- 0.29541 0.30062 0.30470 0.31364 0.32604 Eigenvalues --- 0.33681 0.34173 0.34780 0.34954 0.35005 Eigenvalues --- 0.35076 0.35140 0.35358 0.35845 0.35950 Eigenvalues --- 0.35980 0.35993 0.36031 0.36085 0.36191 Eigenvalues --- 0.36406 0.36486 0.36597 0.37128 0.38545 Eigenvalues --- 0.39110 0.40160 0.41309 0.42303 0.42913 Eigenvalues --- 0.43170 0.43841 0.46110 0.46283 0.46867 Eigenvalues --- 0.47205 0.47485 0.47622 0.47953 0.48322 Eigenvalues --- 0.48846 0.49416 0.50338 0.52287 0.52710 Eigenvalues --- 0.53512 0.53931 0.54535 0.55843 0.60184 Eigenvalues --- 0.63662 0.67360 1.28793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.19408491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69451329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 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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 0.000046 0.000004 NO Predicted change in Energy=-2.068187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902642 8.103261 6.707126 2 9 0 -1.697534 11.031082 3.033334 3 9 0 2.321357 9.169068 -0.074008 4 8 0 1.177216 8.315190 4.492718 5 7 0 1.079602 11.286778 4.980637 6 7 0 2.365617 11.070305 5.324534 7 7 0 2.158136 13.025394 4.211687 8 7 0 -0.480596 7.326330 6.511788 9 7 0 3.577266 4.015183 12.028429 10 6 0 2.968231 12.140221 4.843149 11 6 0 0.976829 12.448665 4.315897 12 6 0 0.046942 10.313844 5.240965 13 6 0 0.063464 9.133603 4.239663 14 6 0 -1.258230 8.319406 4.395991 15 6 0 -1.262774 7.089759 3.487164 16 6 0 -1.428027 7.895494 5.824428 17 6 0 -2.170563 7.374840 8.072367 18 6 0 -0.877254 7.027806 7.795489 19 6 0 2.820841 4.525250 11.312947 20 6 0 0.069061 6.385241 8.712454 21 6 0 -0.209574 6.270262 10.078501 22 6 0 0.686204 5.659399 10.933961 23 6 0 1.889850 5.153212 10.432473 24 6 0 2.181571 5.265206 9.070352 25 6 0 1.275858 5.875812 8.223217 26 6 0 0.192923 9.629565 2.812042 27 6 0 1.221428 9.171277 1.995192 28 6 0 1.317930 9.627572 0.693810 29 6 0 0.424511 10.533192 0.153492 30 6 0 -0.603795 11.000375 0.960248 31 6 0 -0.697579 10.542482 2.259123 32 1 0 4.029001 12.289516 4.958752 33 1 0 0.036854 12.824730 3.947833 34 1 0 0.991239 7.853604 5.328398 35 1 0 -2.085156 8.975321 4.125436 36 1 0 -2.727383 7.232239 8.982108 37 1 0 -1.127950 6.671663 10.482400 38 1 0 0.464172 5.577202 11.987843 39 1 0 3.111013 4.872987 8.683956 40 1 0 1.495181 5.957278 7.169224 41 1 0 1.937568 8.464185 2.381873 42 1 0 0.535064 10.864584 -0.868050 43 1 0 -1.328195 11.713703 0.596335 44 1 0 -0.907523 10.831559 5.209673 45 1 0 0.199285 9.921138 6.243410 46 1 0 -0.412477 6.452170 3.721725 47 1 0 -2.178405 6.518464 3.627675 48 1 0 -1.197916 7.387595 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849863 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646908 4.215455 4.784679 0.000000 5 N 5.382733 3.401449 5.619260 3.012960 0.000000 6 N 6.202375 4.664797 5.723715 3.113659 1.348688 7 N 7.487728 4.497998 5.767588 4.819461 2.185705 8 N 2.551095 5.225492 7.390489 2.793354 4.523692 9 N 9.328336 12.568138 13.213963 9.002069 10.430043 10 C 7.364686 5.125913 5.781403 4.238089 2.077062 11 C 6.296889 3.287359 5.642231 4.142105 1.342544 12 C 3.966907 2.903664 5.893421 2.414955 1.442483 13 C 3.993465 2.856006 4.868993 1.405091 2.493540 14 C 2.844670 3.066433 5.789323 2.437370 3.822639 15 C 3.752933 3.991116 5.463649 2.909702 5.033105 16 C 1.731130 4.206514 7.104324 2.955822 4.301278 17 C 1.711847 6.243694 9.474177 4.990569 5.951943 18 C 2.538372 6.275126 8.760428 4.097133 5.467314 19 C 8.171537 11.458341 12.307611 7.973749 9.425939 20 C 3.975418 7.546993 9.488120 4.770627 6.242813 21 C 4.688141 8.632139 10.857354 6.107855 7.267436 22 C 6.059573 9.846680 11.669057 6.984550 8.201478 23 C 6.748998 10.107717 11.256084 6.766583 8.246190 24 C 6.283997 9.205345 9.943792 5.591589 7.362027 25 C 4.971913 7.896377 8.987911 4.458354 6.311212 26 C 5.204210 2.363694 3.615463 2.349699 2.869732 27 C 6.352238 3.613440 2.343382 2.640544 3.661739 28 C 7.503114 4.066477 1.344111 4.021672 4.602896 29 C 7.741100 3.611712 2.347469 4.931022 4.929337 30 C 6.834074 2.344119 3.602761 4.781272 4.367994 31 C 5.531440 1.355745 4.055088 3.669419 3.334515 32 H 8.284275 6.171231 6.162947 4.913770 3.115271 33 H 6.208591 2.657364 5.895594 4.683298 2.125866 34 H 4.138300 4.753229 5.717137 0.972631 3.451873 35 H 2.844977 2.359893 6.090174 3.348693 4.011222 36 H 2.442322 7.133001 10.547716 6.047586 6.851583 37 H 4.410408 8.649714 11.382992 6.625048 7.512787 38 H 6.752954 10.705186 12.721591 8.011361 9.059743 39 H 7.106798 9.642292 9.786817 5.758021 7.679708 40 H 4.915244 7.283029 7.966340 3.581136 5.776347 41 H 6.501208 4.497481 2.583700 2.248555 3.931502 42 H 8.765045 4.498112 2.587686 5.970729 5.889134 43 H 7.270209 2.557605 4.499306 5.745326 5.020145 44 H 3.696820 2.323871 6.411460 3.345485 2.051426 45 H 3.625143 3.890307 6.706606 2.569113 2.057797 46 H 4.223700 4.805381 5.409526 2.567567 5.213885 47 H 3.538237 4.576921 6.401251 3.903424 5.931436 48 H 4.648430 3.724790 4.678697 3.272053 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688250 0.000000 9 N 9.807397 12.012464 7.606791 0.000000 10 C 1.318938 1.355924 6.152422 10.863490 0.000000 11 C 2.201354 1.318697 5.760585 11.720454 2.082982 12 C 2.440383 3.587347 3.289152 9.909893 3.468117 13 C 3.198072 4.419781 2.953775 9.960417 4.223934 14 C 4.643479 5.818234 2.463232 10.008120 5.715028 15 C 5.690860 6.889072 3.133068 10.287478 6.726608 16 C 4.972027 6.463542 1.301552 8.865630 6.189321 17 C 6.464052 8.097607 2.300816 7.744370 7.716470 18 C 5.741396 7.617630 1.376351 6.843715 7.045626 19 C 8.882908 11.095924 6.465034 1.159422 9.993388 20 C 6.221092 8.289316 2.455748 5.377766 7.516415 21 C 7.229953 9.255127 3.729635 4.819519 8.483146 22 C 7.972704 10.080349 4.867823 3.501363 9.181868 23 C 7.831307 10.037002 5.070821 2.586418 9.012310 24 C 6.911164 9.155747 4.228666 3.501534 8.108878 25 C 6.047536 8.245442 2.849232 4.820587 7.316544 26 C 3.620628 4.165660 4.409834 11.310033 4.258066 27 C 3.999999 4.543621 5.167238 11.523937 4.469542 28 C 4.962130 4.962520 6.509937 12.848233 5.123858 29 C 5.549420 5.068084 7.178517 13.908214 5.571888 30 C 5.279137 4.722374 6.658331 13.739680 5.397734 31 C 4.365606 4.258224 5.336279 12.502771 4.761106 32 H 2.094545 2.144705 6.883429 10.892611 1.077444 33 H 3.224353 2.147027 6.088844 12.467505 3.140560 34 H 3.498012 5.418127 1.960797 8.143183 4.745423 35 H 5.063218 5.866520 3.314885 10.914362 6.005700 36 H 7.351682 8.954655 3.340567 7.705720 8.582498 37 H 7.626050 9.512629 4.075956 5.620155 8.859175 38 H 8.842474 10.900169 5.825737 3.483232 10.019490 39 H 7.088587 9.347240 4.861776 3.484066 8.221002 40 H 5.504869 7.690566 2.492031 5.631934 6.768256 41 H 3.954028 4.919502 4.919189 10.748872 4.542399 42 H 6.460754 5.753885 8.246988 14.916047 6.337613 43 H 6.034407 5.190935 7.413504 14.629543 6.056123 44 H 3.283844 3.899634 3.763562 10.633520 4.107116 45 H 2.618761 4.195402 2.695791 8.930706 3.814724 46 H 5.622630 7.074984 2.924594 9.531962 6.711237 47 H 6.651821 7.841352 3.442864 10.486507 7.718121 48 H 5.879540 6.795511 4.132782 11.228152 6.760829 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696029 2.528881 1.560202 0.000000 15 C 5.866898 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892124 2.503785 1.499654 2.477765 17 C 7.054137 4.644557 4.772185 3.903882 4.682888 18 C 6.703052 4.263540 4.238306 3.656495 4.325983 19 C 10.730313 8.835797 8.880958 8.881370 9.192144 20 C 7.544459 5.242675 5.249703 4.912692 5.438178 21 C 8.531578 6.310159 6.508864 6.131035 6.725067 22 C 9.485641 7.381242 7.567796 7.321306 7.829383 23 C 9.563982 7.548522 7.584860 7.508282 7.869343 24 C 8.698180 6.686523 6.541134 6.558203 6.809148 25 C 7.652384 5.486364 5.286947 5.200040 5.508949 26 C 3.289896 2.527690 1.516852 2.516199 3.004239 27 C 4.023279 3.635920 2.525856 3.555028 3.567906 28 C 4.603741 4.771058 3.793516 4.696174 4.572018 29 C 4.615161 5.106178 4.334281 5.072599 5.081095 30 C 3.981996 4.383984 3.832053 4.406837 4.702390 31 C 3.266114 3.081878 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118824 6.635758 7.563459 33 H 1.077242 2.824330 3.702741 4.709144 5.898401 34 H 4.705311 2.636687 1.919508 2.479207 3.009016 35 H 4.634237 2.753524 2.157468 1.089601 2.153844 36 H 7.918700 5.584740 5.821924 4.936882 5.688566 37 H 8.708020 6.489877 6.815599 6.306854 7.009016 38 H 10.312060 8.254103 8.534802 8.253639 8.805209 39 H 9.001421 7.130613 6.869654 7.025293 7.144980 40 H 7.109731 4.979483 4.552053 4.566371 4.737763 41 H 4.532058 3.894882 2.722456 3.780312 3.654162 42 H 5.438545 6.153181 5.413634 6.115878 6.037335 43 H 4.437166 5.042142 4.676266 5.095442 5.453625 44 H 2.639062 1.086283 2.183297 2.663829 4.134526 45 H 3.272350 1.087347 2.157235 2.846551 4.213219 46 H 6.183945 4.175127 2.772159 2.157894 1.088367 47 H 6.752514 4.686127 3.498494 2.163429 1.088349 48 H 5.818480 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714143 3.014987 2.496360 3.708415 1.398908 22 C 5.964682 4.392332 3.763901 2.446753 2.417191 23 C 6.305751 5.195448 4.257306 1.426996 2.791350 24 C 5.521199 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761338 2.479099 3.709100 1.398295 26 C 3.835225 6.192001 5.722689 10.257942 6.734674 27 C 4.828072 7.187826 6.530113 10.533957 7.362849 28 C 6.071541 8.466847 7.874736 11.876806 8.739052 29 C 6.522949 8.911688 8.507787 12.898496 9.517755 30 C 5.829227 8.135202 7.910537 12.682025 9.047037 31 C 4.500167 6.782142 6.560227 11.426203 7.714653 32 H 7.059460 8.501955 7.733305 10.105408 8.039394 33 H 5.474016 7.182324 7.017434 11.440143 8.010597 34 H 2.469949 4.213737 3.203084 7.088033 3.802411 35 H 2.117645 4.259942 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825403 2.718411 2.721981 4.570541 2.155826 38 H 6.851465 5.050177 4.634599 2.667579 3.396648 39 H 6.157543 5.876084 4.619404 2.667718 3.397234 40 H 3.756368 4.032720 2.677067 4.580231 2.144418 41 H 4.847867 7.102474 6.268464 9.800993 6.920229 42 H 7.580138 9.971449 9.579792 13.920799 10.586204 43 H 6.474693 8.684836 8.601674 13.554857 9.808986 44 H 3.044557 4.662531 4.599554 9.535208 5.743947 45 H 2.631905 3.930000 3.455323 7.854195 4.314591 46 H 2.745157 4.782288 4.140402 8.473136 5.014353 47 H 2.699075 4.526449 4.395805 9.382365 5.560920 48 H 3.427887 5.713584 5.374944 10.150550 6.475035 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015507 9.053791 8.999348 7.884719 6.674146 27 C 8.706523 9.618802 9.369063 8.138621 7.046371 28 C 10.083513 11.000281 10.732593 9.483806 8.412458 29 C 10.820371 11.833886 11.693966 10.504728 9.356091 30 C 10.279685 11.387058 11.407481 10.316211 9.085426 31 C 8.923715 10.050482 10.126335 9.084712 7.825771 32 H 8.967094 9.530786 9.244697 8.346208 7.705331 33 H 8.978133 10.028441 10.214516 9.380108 8.252364 34 H 5.149020 6.027431 5.843902 4.703075 3.517477 35 H 6.802510 8.064230 8.377822 7.511465 6.139641 36 H 2.909783 4.235108 5.267328 5.289124 4.294385 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286229 9.086856 8.704997 7.418136 6.423304 42 H 11.894926 12.899778 12.734089 11.525444 10.396527 43 H 10.990625 12.148207 12.253386 11.212071 9.951452 44 H 6.708059 7.877734 8.206495 7.445242 6.197421 45 H 5.310742 6.356161 6.568057 5.796444 4.630692 46 H 6.362615 7.338389 7.212638 6.061830 4.842117 47 H 6.749153 7.894669 8.044867 7.085392 5.784803 48 H 7.780644 8.868296 8.852757 7.736790 6.467245 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138015 5.136980 5.711881 6.258398 6.254016 33 H 3.394623 4.308566 4.738317 4.449545 3.558703 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234989 8.256510 9.528801 9.938570 9.113655 37 H 8.326361 9.154253 10.513621 11.135883 10.473007 38 H 10.034468 10.646308 12.028698 12.830248 12.335283 39 H 8.100596 8.172233 9.469090 10.584140 10.535670 40 H 5.845221 6.097158 7.445366 8.444277 8.269820 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899035 4.197839 5.176412 5.237203 4.263608 45 H 3.443740 4.433331 5.668828 6.124740 5.451742 46 H 3.360040 3.611662 4.716541 5.485214 5.324333 47 H 3.995923 4.610995 5.522542 5.912965 5.448127 48 H 2.664141 3.038841 3.795237 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716703 0.000000 33 H 2.932541 4.152789 0.000000 34 H 4.416178 5.389058 5.246800 0.000000 35 H 2.804369 7.004372 4.399139 3.488492 0.000000 36 H 7.763784 9.349447 8.016289 5.250127 5.199813 37 H 9.098942 9.416215 9.050833 5.696638 6.828915 38 H 10.984155 10.352356 10.832868 7.057479 8.936651 39 H 9.376941 8.350134 9.752514 4.963596 8.037999 40 H 7.066922 7.169635 7.724376 2.690474 5.584984 41 H 3.358331 5.064341 5.007924 3.154418 4.414021 42 H 3.376739 6.941876 5.223324 6.904351 5.947249 43 H 2.129389 6.932661 3.785535 6.532424 4.530594 44 H 2.972102 5.153432 2.541027 3.533781 2.451125 45 H 4.130978 4.682551 3.704984 2.395649 3.255620 46 H 4.353291 7.438520 6.392382 2.552614 3.054035 47 H 4.500944 8.579551 6.691702 3.836887 2.508507 48 H 3.199557 7.594903 5.775296 3.652360 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263473 0.000000 38 H 4.686109 2.449297 0.000000 39 H 6.304112 4.943526 4.291545 0.000000 40 H 4.768870 4.285825 4.942319 2.465971 0.000000 41 H 8.175729 8.844720 10.138058 7.347783 5.422086 42 H 10.993775 12.213882 13.900914 11.566139 9.465794 43 H 9.610537 11.099394 13.062759 11.485276 9.182089 44 H 5.522523 6.719746 8.685241 7.982722 5.776802 45 H 4.826596 5.503606 7.206834 6.318089 4.271846 46 H 5.799907 6.801971 8.358397 6.287491 3.971062 47 H 5.429623 6.936439 8.818254 7.500101 5.133492 48 H 6.718174 8.072320 9.856949 7.990601 5.625245 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246668 4.715721 0.000000 45 H 4.478371 7.181623 6.118492 1.767061 0.000000 46 H 3.371368 6.436868 6.187918 4.651678 4.332077 47 H 4.720072 6.816393 6.074734 4.766619 4.906493 48 H 3.315712 5.103959 4.705251 4.427657 4.777054 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630186633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231661817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000000 -0.000019 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2057 287. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2001 60. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000174 0.000005794 0.000002273 2 9 0.000002918 0.000004374 0.000002039 3 9 -0.000002836 -0.000002466 -0.000001294 4 8 -0.000001114 -0.000001372 -0.000000540 5 7 0.000004647 -0.000001320 0.000000145 6 7 0.000004682 -0.000003759 -0.000000890 7 7 0.000007459 -0.000003190 -0.000000299 8 7 -0.000001481 0.000001315 0.000000270 9 7 -0.000003698 -0.000007514 -0.000003411 10 6 0.000006357 -0.000004743 -0.000001118 11 6 0.000006620 -0.000000941 0.000000280 12 6 0.000003203 0.000000574 0.000000589 13 6 0.000000271 0.000000900 0.000000311 14 6 -0.000001114 0.000003241 0.000001148 15 6 -0.000004138 0.000003420 0.000000864 16 6 -0.000000999 0.000003141 0.000001076 17 6 -0.000000269 0.000004155 0.000001611 18 6 -0.000001154 0.000001686 0.000000550 19 6 -0.000003191 -0.000005986 -0.000002611 20 6 -0.000001635 -0.000000205 -0.000000236 21 6 -0.000000840 -0.000000040 -0.000000095 22 6 -0.000001400 -0.000001820 -0.000000927 23 6 -0.000002716 -0.000004000 -0.000001887 24 6 -0.000003550 -0.000004260 -0.000002119 25 6 -0.000002885 -0.000002403 -0.000001261 26 6 0.000000155 0.000000854 0.000000275 27 6 -0.000001339 -0.000000888 -0.000000442 28 6 -0.000001362 -0.000000809 -0.000000518 29 6 -0.000000098 0.000001036 0.000000376 30 6 0.000001336 0.000002745 0.000001288 31 6 0.000001511 0.000002565 0.000001150 32 1 0.000006681 -0.000006788 -0.000001825 33 1 0.000006969 0.000000879 0.000001186 34 1 -0.000001333 -0.000001152 -0.000000709 35 1 -0.000000110 0.000004817 0.000001873 36 1 0.000000166 0.000004937 0.000001947 37 1 0.000000194 0.000001658 0.000000660 38 1 -0.000000757 -0.000001682 -0.000000740 39 1 -0.000004479 -0.000005937 -0.000002829 40 1 -0.000003571 -0.000002574 -0.000001416 41 1 -0.000002346 -0.000002289 -0.000001161 42 1 -0.000000201 0.000001031 0.000000367 43 1 0.000002424 0.000004199 0.000001916 44 1 0.000004157 0.000002368 0.000001438 45 1 0.000003213 0.000000037 0.000000386 46 1 -0.000005146 0.000001786 0.000000074 47 1 -0.000005077 0.000005109 0.000001378 48 1 -0.000004301 0.000003517 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007514 RMS 0.000002834 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 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= 5.68D-11 DEPred=-2.07D-11 R=-2.75D+00 Trust test=-2.75D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00233 0.00286 0.00350 0.00691 Eigenvalues --- 0.00843 0.01128 0.01339 0.01685 0.01765 Eigenvalues --- 0.01830 0.01885 0.01941 0.02113 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02275 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02325 0.02552 Eigenvalues --- 0.02594 0.02667 0.03827 0.04696 0.04830 Eigenvalues --- 0.04962 0.05118 0.05383 0.05451 0.05603 Eigenvalues --- 0.05696 0.05940 0.05973 0.06562 0.06905 Eigenvalues --- 0.07553 0.08301 0.08494 0.09609 0.12735 Eigenvalues --- 0.15127 0.15531 0.15739 0.15896 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16020 0.16078 0.16155 0.16397 0.17053 Eigenvalues --- 0.19155 0.19446 0.20587 0.22055 0.22251 Eigenvalues --- 0.22780 0.22901 0.23085 0.23606 0.24021 Eigenvalues --- 0.24213 0.24622 0.24956 0.24995 0.25107 Eigenvalues --- 0.25173 0.25726 0.25826 0.26234 0.26332 Eigenvalues --- 0.29508 0.30056 0.30450 0.31345 0.32596 Eigenvalues --- 0.33675 0.34193 0.34773 0.34951 0.35003 Eigenvalues --- 0.35070 0.35133 0.35355 0.35843 0.35949 Eigenvalues --- 0.35981 0.35994 0.36031 0.36084 0.36185 Eigenvalues --- 0.36407 0.36487 0.36594 0.37134 0.38544 Eigenvalues --- 0.39116 0.40143 0.41285 0.42311 0.42913 Eigenvalues --- 0.43149 0.43813 0.46110 0.46284 0.46859 Eigenvalues --- 0.47175 0.47461 0.47619 0.47960 0.48306 Eigenvalues --- 0.48846 0.49408 0.50342 0.52280 0.52712 Eigenvalues --- 0.53474 0.53913 0.54527 0.55857 0.60181 Eigenvalues --- 0.63656 0.67418 1.28782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.13749801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14238996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 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-0.00000 3.13377 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.260011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902622 8.103305 6.707140 2 9 0 -1.697556 11.031059 3.033309 3 9 0 2.321388 9.169085 -0.073989 4 8 0 1.177222 8.315217 4.492733 5 7 0 1.079572 11.286796 4.980646 6 7 0 2.365577 11.070344 5.324594 7 7 0 2.158114 13.025407 4.211697 8 7 0 -0.480595 7.326319 6.511781 9 7 0 3.577255 4.015122 12.028398 10 6 0 2.968197 12.140256 4.843207 11 6 0 0.976811 12.448667 4.315877 12 6 0 0.046914 10.313856 5.240960 13 6 0 0.063460 9.133612 4.239664 14 6 0 -1.258225 8.319398 4.395987 15 6 0 -1.262744 7.089745 3.487169 16 6 0 -1.428022 7.895494 5.824426 17 6 0 -2.170542 7.374886 8.072382 18 6 0 -0.877245 7.027820 7.795491 19 6 0 2.820834 4.525203 11.312923 20 6 0 0.069068 6.385243 8.712450 21 6 0 -0.209529 6.270331 10.078511 22 6 0 0.686246 5.659453 10.933965 23 6 0 1.889847 5.153183 10.432455 24 6 0 2.181530 5.265109 9.070320 25 6 0 1.275822 5.875732 8.223193 26 6 0 0.192924 9.629567 2.812041 27 6 0 1.221442 9.171290 1.995203 28 6 0 1.317948 9.627578 0.693818 29 6 0 0.424520 10.533181 0.153487 30 6 0 -0.603800 11.000354 0.960232 31 6 0 -0.697588 10.542467 2.259108 32 1 0 4.028961 12.289566 4.958845 33 1 0 0.036843 12.824713 3.947772 34 1 0 0.991243 7.853624 5.328409 35 1 0 -2.085158 8.975299 4.125422 36 1 0 -2.727353 7.232304 8.982130 37 1 0 -1.127869 6.671799 10.482424 38 1 0 0.464245 5.577309 11.987857 39 1 0 3.110939 4.872826 8.683909 40 1 0 1.495113 5.957147 7.169189 41 1 0 1.937590 8.464212 2.381894 42 1 0 0.535076 10.864569 -0.868056 43 1 0 -1.328208 11.713668 0.596309 44 1 0 -0.907554 10.831564 5.209651 45 1 0 0.199244 9.921156 6.243409 46 1 0 -0.412444 6.452166 3.721742 47 1 0 -2.178370 6.518439 3.627673 48 1 0 -1.197879 7.387574 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849841 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646895 4.215455 4.784679 0.000000 5 N 5.382681 3.401465 5.619265 3.012951 0.000000 6 N 6.202311 4.664824 5.723761 3.113664 1.348688 7 N 7.487681 4.498024 5.767579 4.819442 2.185705 8 N 2.551095 5.225501 7.390485 2.793355 4.523701 9 N 9.328335 12.568159 13.213943 9.002067 10.430075 10 C 7.364626 5.125944 5.781439 4.238083 2.077062 11 C 6.296849 3.287375 5.642204 4.142084 1.342544 12 C 3.966860 2.903666 5.893421 2.414954 1.442483 13 C 3.993446 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789325 2.437372 3.822640 15 C 3.752961 3.991116 5.463653 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955820 4.301270 17 C 1.711847 6.243682 9.474172 4.990555 5.951900 18 C 2.538372 6.275126 8.760421 4.097125 5.467299 19 C 8.171536 11.458360 12.307593 7.973748 9.425967 20 C 3.975418 7.547000 9.488110 4.770620 6.242812 21 C 4.688143 8.632127 10.857328 6.107827 7.267388 22 C 6.059574 9.846676 11.669030 6.984526 8.201445 23 C 6.748997 10.107732 11.256068 6.766579 8.246210 24 C 6.283994 9.205378 9.943791 5.591609 7.362095 25 C 4.971910 7.896408 8.987914 4.458378 6.311278 26 C 5.204197 2.363694 3.615463 2.349699 2.869739 27 C 6.352232 3.613441 2.343382 2.640544 3.661743 28 C 7.503110 4.066477 1.344111 4.021673 4.602904 29 C 7.741093 3.611711 2.347469 4.931022 4.929350 30 C 6.834063 2.344118 3.602760 4.781272 4.368011 31 C 5.531425 1.355745 4.055088 3.669419 3.334530 32 H 8.284211 6.171266 6.163004 4.913769 3.115271 33 H 6.208563 2.657363 5.895533 4.683268 2.125865 34 H 4.138287 4.753232 5.717134 0.972631 3.451870 35 H 2.844976 2.359892 6.090176 3.348693 4.011227 36 H 2.442324 7.132987 10.547711 6.047570 6.851530 37 H 4.410411 8.649682 11.382955 6.625003 7.512692 38 H 6.752957 10.705172 12.721555 8.011327 9.059684 39 H 7.106794 9.642341 9.786828 5.758061 7.679818 40 H 4.915237 7.283077 7.966361 3.581196 5.776465 41 H 6.501204 4.497481 2.583701 2.248555 3.931499 42 H 8.765040 4.498112 2.587686 5.970729 5.889148 43 H 7.270196 2.557605 4.499306 5.745326 5.020163 44 H 3.696777 2.323869 6.411455 3.345485 2.051427 45 H 3.625079 3.890306 6.706610 2.569114 2.057795 46 H 4.223724 4.805383 5.409534 2.567571 5.213884 47 H 3.538284 4.576919 6.401254 3.903426 5.931437 48 H 4.648456 3.724791 4.678698 3.272051 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688256 0.000000 9 N 9.807410 12.012494 7.606788 0.000000 10 C 1.318938 1.355924 6.152422 10.863504 0.000000 11 C 2.201354 1.318696 5.760597 11.720494 2.082982 12 C 2.440382 3.587346 3.289169 9.909928 3.468117 13 C 3.198085 4.419776 2.953781 9.960425 4.223940 14 C 4.643485 5.818235 2.463229 10.008114 5.715033 15 C 5.690871 6.889071 3.133051 10.287444 6.726616 16 C 4.972012 6.463534 1.301552 8.865628 6.189308 17 C 6.463986 8.097564 2.300816 7.744369 7.716408 18 C 5.741361 7.617613 1.376351 6.843714 7.045595 19 C 8.882916 11.095948 6.465032 1.159422 9.993396 20 C 6.221068 8.289311 2.455748 5.377765 7.516393 21 C 7.229870 9.255068 3.729631 4.819519 8.483063 22 C 7.972637 10.080306 4.867819 3.501363 9.181799 23 C 7.831306 10.037017 5.070818 2.586418 9.012309 24 C 6.911229 9.155817 4.228666 3.501534 8.108944 25 C 6.047597 8.245507 2.849233 4.820586 7.316604 26 C 3.620661 4.165662 4.409837 11.310037 4.258091 27 C 4.000037 4.543612 5.167237 11.523929 4.469568 28 C 4.962176 4.962519 6.509935 12.848223 5.123896 29 C 5.549468 5.068097 7.178516 13.908211 5.571935 30 C 5.279181 4.722397 6.658334 13.739686 5.397781 31 C 4.365643 4.258242 5.336283 12.502781 4.761142 32 H 2.094546 2.144705 6.883424 10.892613 1.077444 33 H 3.224353 2.147027 6.088861 12.467555 3.140560 34 H 3.498013 5.418115 1.960797 8.143182 4.745417 35 H 5.063226 5.866529 3.314886 10.914362 6.005710 36 H 7.351603 8.954601 3.340567 7.705718 8.582422 37 H 7.625914 9.512520 4.075949 5.620157 8.859037 38 H 8.842373 10.900093 5.825733 3.483232 10.019385 39 H 7.088708 9.347359 4.861777 3.484065 8.221125 40 H 5.504999 7.690684 2.492035 5.631935 6.768382 41 H 3.954059 4.919482 4.919186 10.748857 4.542413 42 H 6.460804 5.753900 8.246987 14.916041 6.337664 43 H 6.034451 5.190966 7.413508 14.629554 6.056172 44 H 3.283842 3.899639 3.763586 10.633565 4.107116 45 H 2.618750 4.195402 2.695808 8.930749 3.814717 46 H 5.622641 7.074978 2.924569 9.531915 6.711243 47 H 6.651829 7.841352 3.442846 10.486467 7.718128 48 H 5.879559 6.795511 4.132766 11.228114 6.760845 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439420 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892118 2.503783 1.499654 2.477765 17 C 7.054106 4.644524 4.772171 3.903883 4.682903 18 C 6.703046 4.263535 4.238301 3.656493 4.325978 19 C 10.730347 8.835829 8.880965 8.881364 9.192111 20 C 7.544466 5.242684 5.249703 4.912689 5.438163 21 C 8.531541 6.310131 6.508843 6.131029 6.725065 22 C 9.485618 7.381228 7.567781 7.321299 7.829372 23 C 9.564009 7.548548 7.584865 7.508277 7.869315 24 C 8.698252 6.686586 6.541160 6.558199 6.809104 25 C 7.652451 5.486426 5.286975 5.200038 5.508908 26 C 3.289883 2.527690 1.516852 2.516200 3.004241 27 C 4.023255 3.635920 2.525856 3.555030 3.567909 28 C 4.603720 4.771059 3.793516 4.696175 4.572021 29 C 4.615150 5.106179 4.334281 5.072600 5.081097 30 C 3.981996 4.383986 3.832053 4.406837 4.702391 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118834 6.635765 7.563473 33 H 1.077242 2.824330 3.702720 4.709136 5.898385 34 H 4.705300 2.636692 1.919509 2.479205 3.009009 35 H 4.634243 2.753523 2.157469 1.089601 2.153845 36 H 7.918662 5.584701 5.821907 4.936884 5.688586 37 H 8.707938 6.489810 6.815559 6.306844 7.009028 38 H 10.312011 8.254070 8.534777 8.253632 8.805206 39 H 9.001532 7.130705 6.869697 7.025291 7.144924 40 H 7.109842 4.979585 4.552107 4.566371 4.737703 41 H 4.532028 3.894881 2.722456 3.780315 3.654166 42 H 5.438535 6.153183 5.413634 6.115879 6.037337 43 H 4.437175 5.042144 4.676266 5.095442 5.453625 44 H 2.639069 1.086283 2.183297 2.663832 4.134528 45 H 3.272355 1.087347 2.157234 2.846544 4.213213 46 H 6.183935 4.175127 2.772161 2.157894 1.088367 47 H 6.752510 4.686126 3.498495 2.163429 1.088349 48 H 5.818472 4.236237 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714140 3.014991 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195447 4.257304 1.426996 2.791349 24 C 5.521198 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191990 5.722685 10.257945 6.734672 27 C 4.828071 7.187818 6.530107 10.533949 7.362842 28 C 6.071541 8.466841 7.874730 11.876796 8.739045 29 C 6.522948 8.911681 8.507783 12.898493 9.517751 30 C 5.829226 8.135193 7.910535 12.682030 9.047037 31 C 4.500165 6.782132 6.560225 11.426211 7.714654 32 H 7.059445 8.501884 7.733265 10.105404 8.039361 33 H 5.474017 7.182310 7.017441 11.440189 8.010616 34 H 2.469945 4.213723 3.203075 7.088032 3.802405 35 H 2.117645 4.259942 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718419 2.721980 4.570543 2.155825 38 H 6.851462 5.050181 4.634599 2.667579 3.396647 39 H 6.157543 5.876080 4.619404 2.667717 3.397234 40 H 3.756367 4.032712 2.677064 4.580232 2.144417 41 H 4.847867 7.102467 6.268456 9.800978 6.920218 42 H 7.580137 9.971443 9.579788 13.920793 10.586199 43 H 6.474691 8.684827 8.601672 13.554866 9.808988 44 H 3.044560 4.662509 4.599561 9.535250 5.743968 45 H 2.631891 3.929951 3.455312 7.854235 4.314602 46 H 2.745155 4.782299 4.140392 8.473092 5.014329 47 H 2.699078 4.526477 4.395805 9.382329 5.560906 48 H 3.427888 5.713598 5.374939 10.150516 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015486 9.053774 8.999349 7.884739 6.674167 27 C 8.706499 9.618779 9.369055 8.138631 7.046384 28 C 10.083489 11.000258 10.732583 9.483813 8.412468 29 C 10.820351 11.833868 11.693962 10.504740 9.356104 30 C 10.279668 11.387045 11.407484 10.316231 9.085446 31 C 8.923699 10.050470 10.126342 9.084736 7.825795 32 H 8.966993 9.530698 9.244683 8.346269 7.705388 33 H 8.978117 10.028438 10.214554 9.380181 8.252432 34 H 5.148994 6.027410 5.843900 4.703094 3.517501 35 H 6.802508 8.064228 8.377823 7.511468 6.139644 36 H 2.909790 4.235112 5.267326 5.289118 4.294378 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383945 2.136442 1.079649 41 H 8.286202 9.086828 8.704983 7.418140 6.423312 42 H 11.894906 12.899759 12.734084 11.525453 10.396538 43 H 10.990610 12.148196 12.253392 11.212094 9.951474 44 H 6.708046 7.877735 8.206531 7.445309 6.197487 45 H 5.310708 6.356146 6.568090 5.796520 4.630768 46 H 6.362605 7.338369 7.212598 6.061773 4.842063 47 H 6.749163 7.894668 8.044835 7.085335 5.784748 48 H 7.780639 8.868282 8.852726 7.736747 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138049 5.137021 5.711938 6.258463 6.254075 33 H 3.394584 4.308515 4.738261 4.449495 3.558666 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709740 3.938254 4.876730 4.949923 4.039021 36 H 7.234977 8.256501 9.528794 9.938563 9.113645 37 H 8.326323 9.154215 10.513584 11.135848 10.472973 38 H 10.034441 10.646276 12.028666 12.830220 12.335260 39 H 8.100632 8.172257 9.469110 10.584165 10.535704 40 H 5.845263 6.097192 7.445393 8.444307 8.269856 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899031 4.197834 5.176407 5.237198 4.263604 45 H 3.443741 4.433333 5.668831 6.124743 5.451743 46 H 3.360045 3.611670 4.716548 5.485219 5.324337 47 H 3.995924 4.610998 5.522544 5.912965 5.448125 48 H 2.664141 3.038842 3.795239 4.214881 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716748 0.000000 33 H 2.932511 4.152789 0.000000 34 H 4.416178 5.389053 5.246786 0.000000 35 H 2.804369 7.004384 4.399140 3.488491 0.000000 36 H 7.763772 9.349358 8.016271 5.250112 5.199814 37 H 9.098908 9.416056 9.050778 5.696597 6.828909 38 H 10.984134 10.352227 10.832844 7.057449 8.936648 39 H 9.376980 8.350263 9.752618 4.963633 8.038004 40 H 7.066964 7.169765 7.724477 2.690535 5.584989 41 H 3.358331 5.064370 5.007872 3.154416 4.414023 42 H 3.376739 6.941947 5.223274 6.904350 5.947250 43 H 2.129389 6.932723 3.785510 6.532424 4.530593 44 H 2.972097 5.153431 2.541037 3.533789 2.451127 45 H 4.130979 4.682542 3.704993 2.395657 3.255612 46 H 4.353293 7.438530 6.392363 2.552606 3.054035 47 H 4.500942 8.579562 6.691690 3.836882 2.508506 48 H 3.199557 7.594925 5.775273 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263492 0.000000 38 H 4.686117 2.449299 0.000000 39 H 6.304104 4.943526 4.291545 0.000000 40 H 4.768857 4.285824 4.942320 2.465973 0.000000 41 H 8.175721 8.844680 10.138021 7.347802 5.422117 42 H 10.993769 12.213849 13.900886 11.566161 9.465821 43 H 9.610527 11.099363 13.062739 11.485313 9.182126 44 H 5.522495 6.719696 8.685224 7.982814 5.776897 45 H 4.826541 5.503526 7.206796 6.318199 4.271967 46 H 5.799923 6.801977 8.358385 6.287419 3.970983 47 H 5.429659 6.936475 8.818266 7.500024 5.133406 48 H 6.718193 8.072327 9.856942 7.990545 5.625190 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246662 4.715716 0.000000 45 H 4.478373 7.181626 6.118493 1.767061 0.000000 46 H 3.371376 6.436873 6.187921 4.651681 4.332072 47 H 4.720077 6.816393 6.074730 4.766621 4.906486 48 H 3.315713 5.103960 4.705251 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631413198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232888382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2822 1504. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 4 cycles NFock= 4 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 0.000000119 0.000005719 0.000002267 2 9 0.000002956 0.000004322 0.000002009 3 9 -0.000002769 -0.000002512 -0.000001323 4 8 -0.000000909 -0.000001304 -0.000000771 5 7 0.000005014 -0.000001192 0.000000085 6 7 0.000004673 -0.000003851 -0.000000958 7 7 0.000007526 -0.000003078 -0.000000323 8 7 -0.000001469 0.000001280 0.000000297 9 7 -0.000003664 -0.000007527 -0.000003354 10 6 0.000006213 -0.000004779 -0.000001072 11 6 0.000006423 -0.000001091 0.000000405 12 6 0.000003203 0.000000627 0.000000646 13 6 0.000000037 0.000000621 0.000000311 14 6 -0.000001057 0.000003328 0.000001094 15 6 -0.000004174 0.000003442 0.000000828 16 6 -0.000000922 0.000003259 0.000001239 17 6 -0.000000320 0.000004101 0.000001530 18 6 -0.000001052 0.000001794 0.000000561 19 6 -0.000003214 -0.000005936 -0.000002684 20 6 -0.000001632 -0.000000262 -0.000000308 21 6 -0.000000913 0.000000013 -0.000000088 22 6 -0.000001449 -0.000001892 -0.000000856 23 6 -0.000002646 -0.000004052 -0.000001904 24 6 -0.000003409 -0.000004247 -0.000002064 25 6 -0.000002970 -0.000002340 -0.000001310 26 6 0.000000202 0.000000808 0.000000393 27 6 -0.000001263 -0.000000926 -0.000000503 28 6 -0.000001454 -0.000000736 -0.000000433 29 6 -0.000000040 0.000000978 0.000000363 30 6 0.000001343 0.000002786 0.000001241 31 6 0.000001328 0.000002753 0.000001184 32 1 0.000006691 -0.000006816 -0.000001857 33 1 0.000006950 0.000000964 0.000001190 34 1 -0.000001422 -0.000001286 -0.000000533 35 1 -0.000000111 0.000004818 0.000001844 36 1 0.000000126 0.000004971 0.000001932 37 1 0.000000193 0.000001562 0.000000646 38 1 -0.000000788 -0.000001704 -0.000000733 39 1 -0.000004486 -0.000005893 -0.000002831 40 1 -0.000003536 -0.000002543 -0.000001408 41 1 -0.000002365 -0.000002319 -0.000001183 42 1 -0.000000224 0.000001038 0.000000370 43 1 0.000002451 0.000004184 0.000001918 44 1 0.000004110 0.000002406 0.000001409 45 1 0.000003178 0.000000092 0.000000416 46 1 -0.000005094 0.000001772 0.000000096 47 1 -0.000005060 0.000005117 0.000001381 48 1 -0.000004322 0.000003534 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007527 RMS 0.000002833 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 0.000000044 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= 9.69D-11 DEPred=-3.26D-11 R=-2.97D+00 Trust test=-2.97D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00235 0.00318 0.00359 0.00687 Eigenvalues --- 0.00847 0.01134 0.01349 0.01685 0.01768 Eigenvalues --- 0.01831 0.01891 0.01942 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02277 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02326 0.02562 Eigenvalues --- 0.02600 0.02672 0.03845 0.04699 0.04830 Eigenvalues --- 0.04961 0.05118 0.05382 0.05457 0.05603 Eigenvalues --- 0.05697 0.05960 0.05972 0.06571 0.06948 Eigenvalues --- 0.07568 0.08335 0.08507 0.09611 0.12755 Eigenvalues --- 0.15178 0.15564 0.15768 0.15894 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16020 0.16079 0.16156 0.16415 0.17051 Eigenvalues --- 0.19160 0.19456 0.20606 0.22055 0.22245 Eigenvalues --- 0.22809 0.22902 0.23088 0.23610 0.24016 Eigenvalues --- 0.24211 0.24621 0.24957 0.24997 0.25097 Eigenvalues --- 0.25174 0.25728 0.25844 0.26273 0.26349 Eigenvalues --- 0.29551 0.30064 0.30471 0.31374 0.32604 Eigenvalues --- 0.33692 0.34187 0.34790 0.34954 0.35005 Eigenvalues --- 0.35076 0.35140 0.35362 0.35846 0.35950 Eigenvalues --- 0.35982 0.35993 0.36031 0.36087 0.36192 Eigenvalues --- 0.36407 0.36487 0.36599 0.37129 0.38546 Eigenvalues --- 0.39128 0.40163 0.41299 0.42307 0.42915 Eigenvalues --- 0.43181 0.43828 0.46112 0.46283 0.46871 Eigenvalues --- 0.47203 0.47483 0.47622 0.47958 0.48318 Eigenvalues --- 0.48845 0.49431 0.50362 0.52280 0.52721 Eigenvalues --- 0.53523 0.53930 0.54536 0.55840 0.60184 Eigenvalues --- 0.63657 0.67357 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.91655692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52822 0.47178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 0.00000 2.49198 R13 2.45958 -0.00000 -0.00000 0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 -0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 -0.00000 0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 -0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 -0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 -0.00000 0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 -0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 -0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 -0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 -0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 -0.00000 -0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 -0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 -0.00000 0.00000 -0.00000 1.97133 A16 1.87797 0.00000 -0.00000 0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 0.00000 1.88565 A18 1.93280 0.00000 -0.00000 0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89841 -0.00000 -0.00000 0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 -0.00000 0.00000 1.91355 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 -0.00000 0.00000 1.90081 A25 1.93954 0.00000 -0.00000 0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 -0.00000 0.00000 -0.00000 1.91477 A27 1.94188 -0.00000 -0.00000 0.00000 0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 -0.00000 0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 -0.00000 0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 -0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 -0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 -0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 -0.00000 0.00000 1.89719 A38 1.89409 -0.00000 -0.00000 0.00000 -0.00000 1.89409 A39 1.98588 0.00000 -0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 -0.00000 0.00000 -0.00000 2.15101 A41 2.14625 0.00000 0.00000 -0.00000 0.00000 2.14626 A42 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A43 2.10520 -0.00000 -0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 0.00000 2.08565 A47 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 -0.00000 0.00000 -0.00000 2.11559 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 -0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 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=-2.331634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902631 8.103287 6.707134 2 9 0 -1.697545 11.031070 3.033320 3 9 0 2.321373 9.169075 -0.073997 4 8 0 1.177219 8.315205 4.492727 5 7 0 1.079587 11.286788 4.980642 6 7 0 2.365595 11.070326 5.324567 7 7 0 2.158125 13.025401 4.211691 8 7 0 -0.480596 7.326325 6.511785 9 7 0 3.577261 4.015150 12.028411 10 6 0 2.968213 12.140240 4.843181 11 6 0 0.976820 12.448666 4.315885 12 6 0 0.046927 10.313851 5.240962 13 6 0 0.063462 9.133608 4.239663 14 6 0 -1.258228 8.319402 4.395990 15 6 0 -1.262759 7.089752 3.487167 16 6 0 -1.428025 7.895495 5.824427 17 6 0 -2.170552 7.374866 8.072376 18 6 0 -0.877249 7.027814 7.795490 19 6 0 2.820838 4.525225 11.312933 20 6 0 0.069065 6.385242 8.712452 21 6 0 -0.209552 6.270295 10.078506 22 6 0 0.686225 5.659424 10.933962 23 6 0 1.889849 5.153196 10.432463 24 6 0 2.181551 5.265157 9.070335 25 6 0 1.275840 5.875772 8.223204 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221435 9.171283 1.995198 28 6 0 1.317939 9.627574 0.693814 29 6 0 0.424516 10.533184 0.153489 30 6 0 -0.603797 11.000363 0.960239 31 6 0 -0.697584 10.542474 2.259115 32 1 0 4.028980 12.289543 4.958803 33 1 0 0.036849 12.824721 3.947798 34 1 0 0.991240 7.853615 5.328404 35 1 0 -2.085157 8.975310 4.125428 36 1 0 -2.727367 7.232276 8.982121 37 1 0 -1.127910 6.671729 10.482412 38 1 0 0.464209 5.577252 11.987849 39 1 0 3.110976 4.872907 8.683931 40 1 0 1.495147 5.957214 7.169206 41 1 0 1.937579 8.464198 2.381885 42 1 0 0.535071 10.864574 -0.868054 43 1 0 -1.328201 11.713684 0.596320 44 1 0 -0.907539 10.831563 5.209661 45 1 0 0.199263 9.921148 6.243409 46 1 0 -0.412460 6.452169 3.721735 47 1 0 -2.178387 6.518451 3.627676 48 1 0 -1.197897 7.387583 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646901 4.215455 4.784679 0.000000 5 N 5.382705 3.401458 5.619263 3.012955 0.000000 6 N 6.202340 4.664812 5.723741 3.113662 1.348688 7 N 7.487703 4.498011 5.767584 4.819450 2.185704 8 N 2.551095 5.225498 7.390486 2.793355 4.523697 9 N 9.328336 12.568150 13.213951 9.002067 10.430060 10 C 7.364654 5.125930 5.781424 4.238086 2.077062 11 C 6.296867 3.287367 5.642217 4.142093 1.342544 12 C 3.966881 2.903665 5.893421 2.414954 1.442483 13 C 3.993455 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752948 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301274 17 C 1.711847 6.243689 9.474174 4.990561 5.951920 18 C 2.538372 6.275127 8.760424 4.097129 5.467306 19 C 8.171537 11.458351 12.307599 7.973748 9.425954 20 C 3.975418 7.546997 9.488114 4.770623 6.242813 21 C 4.688142 8.632135 10.857340 6.107841 7.267413 22 C 6.059573 9.846680 11.669042 6.984538 8.201463 23 C 6.748997 10.107726 11.256074 6.766580 8.246201 24 C 6.283995 9.205362 9.943789 5.591598 7.362061 25 C 4.971912 7.896393 8.987911 4.458365 6.311245 26 C 5.204203 2.363694 3.615463 2.349699 2.869736 27 C 6.352234 3.613441 2.343382 2.640544 3.661742 28 C 7.503112 4.066477 1.344111 4.021673 4.602901 29 C 7.741097 3.611712 2.347469 4.931022 4.929345 30 C 6.834069 2.344118 3.602760 4.781272 4.368004 31 C 5.531432 1.355745 4.055088 3.669419 3.334524 32 H 8.284240 6.171250 6.162980 4.913769 3.115271 33 H 6.208576 2.657363 5.895561 4.683281 2.125866 34 H 4.138292 4.753231 5.717135 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011224 36 H 2.442323 7.132994 10.547713 6.047577 6.851554 37 H 4.410410 8.649701 11.382973 6.625026 7.512742 38 H 6.752955 10.705181 12.721572 8.011344 9.059715 39 H 7.106796 9.642316 9.786820 5.758040 7.679763 40 H 4.915241 7.283053 7.966348 3.581165 5.776405 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889142 43 H 7.270203 2.557605 4.499306 5.745326 5.020155 44 H 3.696797 2.323870 6.411458 3.345485 2.051426 45 H 3.625108 3.890307 6.706608 2.569113 2.057796 46 H 4.223713 4.805382 5.409529 2.567569 5.213884 47 H 3.538262 4.576920 6.401252 3.903425 5.931437 48 H 4.648444 3.724791 4.678698 3.272053 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688254 0.000000 9 N 9.807404 12.012480 7.606789 0.000000 10 C 1.318938 1.355924 6.152422 10.863497 0.000000 11 C 2.201354 1.318697 5.760592 11.720475 2.082982 12 C 2.440383 3.587346 3.289162 9.909912 3.468117 13 C 3.198079 4.419779 2.953779 9.960421 4.223937 14 C 4.643483 5.818234 2.463230 10.008117 5.715031 15 C 5.690867 6.889071 3.133058 10.287459 6.726613 16 C 4.972019 6.463538 1.301552 8.865629 6.189315 17 C 6.464017 8.097584 2.300816 7.744370 7.716437 18 C 5.741377 7.617622 1.376351 6.843714 7.045610 19 C 8.882912 11.095937 6.465033 1.159422 9.993392 20 C 6.221079 8.289314 2.455748 5.377766 7.516403 21 C 7.229911 9.255099 3.729633 4.819519 8.483105 22 C 7.972670 10.080329 4.867821 3.501363 9.181834 23 C 7.831306 10.037010 5.070820 2.586418 9.012310 24 C 6.911196 9.155782 4.228666 3.501534 8.108910 25 C 6.047566 8.245474 2.849232 4.820586 7.316573 26 C 3.620647 4.165661 4.409836 11.310034 4.258080 27 C 4.000021 4.543617 5.167237 11.523931 4.469558 28 C 4.962156 4.962520 6.509935 12.848226 5.123880 29 C 5.549447 5.068091 7.178517 13.908211 5.571915 30 C 5.279162 4.722386 6.658333 13.739683 5.397760 31 C 4.365627 4.258234 5.336282 12.502776 4.761126 32 H 2.094545 2.144705 6.883427 10.892611 1.077444 33 H 3.224353 2.147027 6.088853 12.467532 3.140560 34 H 3.498014 5.418121 1.960797 8.143182 4.745421 35 H 5.063223 5.866525 3.314886 10.914362 6.005705 36 H 7.351639 8.954626 3.340567 7.705720 8.582457 37 H 7.625982 9.512576 4.075953 5.620156 8.859106 38 H 8.842424 10.900133 5.825735 3.483232 10.019437 39 H 7.088647 9.347299 4.861776 3.484066 8.221063 40 H 5.504933 7.690624 2.492033 5.631934 6.768318 41 H 3.954046 4.919492 4.919187 10.748863 4.542408 42 H 6.460782 5.753893 8.246988 14.916043 6.337642 43 H 6.034431 5.190952 7.413506 14.629548 6.056150 44 H 3.283843 3.899637 3.763576 10.633545 4.107116 45 H 2.618755 4.195402 2.695801 8.930729 3.814720 46 H 5.622637 7.074980 2.924580 9.531936 6.711240 47 H 6.651826 7.841352 3.442853 10.486484 7.718125 48 H 5.879552 6.795511 4.132773 11.228131 6.760839 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866894 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054121 4.644540 4.772177 3.903883 4.682896 18 C 6.703049 4.263538 4.238303 3.656494 4.325980 19 C 10.730331 8.835814 8.880961 8.881367 9.192126 20 C 7.544463 5.242681 5.249703 4.912690 5.438169 21 C 8.531562 6.310147 6.508854 6.131032 6.725065 22 C 9.485632 7.381236 7.567789 7.321303 7.829376 23 C 9.563996 7.548536 7.584862 7.508279 7.869327 24 C 8.698216 6.686555 6.541147 6.558200 6.809124 25 C 7.652417 5.486396 5.286961 5.200038 5.508927 26 C 3.289889 2.527690 1.516852 2.516199 3.004240 27 C 4.023265 3.635920 2.525856 3.555029 3.567907 28 C 4.603729 4.771059 3.793516 4.696174 4.572019 29 C 4.615154 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702391 31 C 3.266114 3.081879 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118830 6.635762 7.563467 33 H 1.077242 2.824330 3.702729 4.709139 5.898392 34 H 4.705306 2.636691 1.919508 2.479205 3.009011 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918679 5.584719 5.821915 4.936883 5.688577 37 H 8.707982 6.489846 6.815580 6.306850 7.009021 38 H 10.312038 8.254088 8.534790 8.253636 8.805206 39 H 9.001476 7.130660 6.869675 7.025291 7.144950 40 H 7.109786 4.979534 4.552079 4.566370 4.737731 41 H 4.532042 3.894882 2.722456 3.780313 3.654164 42 H 5.438539 6.153183 5.413634 6.115879 6.037336 43 H 4.437171 5.042143 4.676266 5.095442 5.453625 44 H 2.639066 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846547 4.213215 46 H 6.183938 4.175126 2.772160 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818476 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257943 6.734673 27 C 4.828071 7.187822 6.530109 10.533952 7.362845 28 C 6.071541 8.466843 7.874732 11.876799 8.739047 29 C 6.522948 8.911685 8.507785 12.898494 9.517752 30 C 5.829227 8.135198 7.910536 12.682028 9.047037 31 C 4.500166 6.782137 6.560226 11.426207 7.714654 32 H 7.059452 8.501916 7.733284 10.105405 8.039376 33 H 5.474017 7.182317 7.017438 11.440168 8.010608 34 H 2.469946 4.213729 3.203079 7.088032 3.802408 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718415 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032717 2.677066 4.580232 2.144417 41 H 4.847867 7.102469 6.268459 9.800984 6.920222 42 H 7.580137 9.971446 9.579790 13.920795 10.586202 43 H 6.474692 8.684832 8.601674 13.554862 9.808987 44 H 3.044559 4.662520 4.599559 9.535231 5.743959 45 H 2.631898 3.929974 3.455317 7.854216 4.314598 46 H 2.745156 4.782294 4.140396 8.473112 5.014339 47 H 2.699076 4.526463 4.395803 9.382344 5.560911 48 H 3.427887 5.713592 5.374941 10.150531 6.475026 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053783 8.999348 7.884728 6.674156 27 C 8.706510 9.618790 9.369058 8.138624 7.046376 28 C 10.083501 11.000269 10.732587 9.483807 8.412461 29 C 10.820362 11.833877 11.693963 10.504733 9.356097 30 C 10.279677 11.387052 11.407482 10.316220 9.085435 31 C 8.923708 10.050477 10.126339 9.084724 7.825782 32 H 8.967042 9.530741 9.244689 8.346237 7.705359 33 H 8.978128 10.028443 10.214537 9.380145 8.252398 34 H 5.149007 6.027420 5.843901 4.703084 3.517489 35 H 6.802509 8.064230 8.377823 7.511467 6.139642 36 H 2.909787 4.235110 5.267328 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286215 9.086841 8.704988 7.418136 6.423306 42 H 11.894916 12.899768 12.734086 11.525447 10.396531 43 H 10.990619 12.148203 12.253389 11.212082 9.951462 44 H 6.708055 7.877737 8.206515 7.445277 6.197455 45 H 5.310727 6.356156 6.568075 5.796483 4.630731 46 H 6.362609 7.338377 7.212616 6.061799 4.842088 47 H 6.749156 7.894666 8.044849 7.085361 5.784773 48 H 7.780640 8.868288 8.852740 7.736767 6.467224 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138035 5.137004 5.711914 6.258434 6.254049 33 H 3.394601 4.308538 4.738286 4.449518 3.558682 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234983 8.256505 9.528797 9.938566 9.113650 37 H 8.326343 9.154234 10.513603 11.135866 10.472992 38 H 10.034455 10.646292 12.028682 12.830234 12.335273 39 H 8.100613 8.172243 9.469097 10.584151 10.535686 40 H 5.845241 6.097173 7.445377 8.444291 8.269836 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197837 5.176410 5.237201 4.263606 45 H 3.443740 4.433332 5.668830 6.124741 5.451743 46 H 3.360042 3.611665 4.716543 5.485216 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716728 0.000000 33 H 2.932524 4.152789 0.000000 34 H 4.416178 5.389057 5.246792 0.000000 35 H 2.804369 7.004379 4.399139 3.488491 0.000000 36 H 7.763778 9.349399 8.016279 5.250119 5.199814 37 H 9.098927 9.416135 9.050810 5.696617 6.828913 38 H 10.984146 10.352291 10.832860 7.057464 8.936650 39 H 9.376960 8.350197 9.752566 4.963614 8.038001 40 H 7.066942 7.169699 7.724426 2.690504 5.584986 41 H 3.358331 5.064359 5.007896 3.154417 4.414022 42 H 3.376739 6.941916 5.223297 6.904350 5.947250 43 H 2.129389 6.932695 3.785521 6.532424 4.530594 44 H 2.972100 5.153432 2.541032 3.533785 2.451126 45 H 4.130979 4.682546 3.704989 2.395654 3.255615 46 H 4.353292 7.438526 6.392371 2.552608 3.054035 47 H 4.500944 8.579557 6.691695 3.836883 2.508507 48 H 3.199557 7.594917 5.775283 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263482 0.000000 38 H 4.686113 2.449298 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175724 8.844700 10.138038 7.347790 5.422099 42 H 10.993772 12.213867 13.900900 11.566148 9.465806 43 H 9.610533 11.099380 13.062751 11.485294 9.182106 44 H 5.522508 6.719724 8.685235 7.982769 5.776850 45 H 4.826566 5.503568 7.206817 6.318145 4.271907 46 H 5.799916 6.801973 8.358389 6.287453 3.971021 47 H 5.429642 6.936455 8.818257 7.500060 5.133447 48 H 6.718184 8.072323 9.856945 7.990571 5.625216 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657836 6.246666 4.715719 0.000000 45 H 4.478372 7.181624 6.118492 1.767061 0.000000 46 H 3.371371 6.436870 6.187919 4.651679 4.332074 47 H 4.720074 6.816394 6.074733 4.766620 4.906489 48 H 3.315712 5.103960 4.705251 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630602821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232078008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1596. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3446 3298. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1596. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000113 0.000005789 0.000002243 2 9 0.000002930 0.000004338 0.000002027 3 9 -0.000002793 -0.000002493 -0.000001311 4 8 -0.000001097 -0.000001381 -0.000000650 5 7 0.000004739 -0.000001328 0.000000078 6 7 0.000004671 -0.000003764 -0.000000888 7 7 0.000007547 -0.000003137 -0.000000324 8 7 -0.000001486 0.000001268 0.000000365 9 7 -0.000003630 -0.000007557 -0.000003325 10 6 0.000006330 -0.000004745 -0.000001126 11 6 0.000006526 -0.000000963 0.000000402 12 6 0.000003168 0.000000579 0.000000605 13 6 0.000000275 0.000000851 0.000000332 14 6 -0.000001146 0.000003208 0.000001104 15 6 -0.000004117 0.000003412 0.000000827 16 6 -0.000000935 0.000003232 0.000001129 17 6 -0.000000181 0.000004094 0.000001555 18 6 -0.000001113 0.000001736 0.000000587 19 6 -0.000003301 -0.000005901 -0.000002759 20 6 -0.000001661 -0.000000206 -0.000000317 21 6 -0.000000825 -0.000000016 -0.000000107 22 6 -0.000001351 -0.000001879 -0.000000898 23 6 -0.000002713 -0.000004010 -0.000001861 24 6 -0.000003486 -0.000004268 -0.000002050 25 6 -0.000002955 -0.000002386 -0.000001249 26 6 0.000000111 0.000000875 0.000000336 27 6 -0.000001326 -0.000000878 -0.000000478 28 6 -0.000001425 -0.000000752 -0.000000477 29 6 -0.000000089 0.000001006 0.000000384 30 6 0.000001367 0.000002742 0.000001260 31 6 0.000001505 0.000002601 0.000001192 32 1 0.000006674 -0.000006802 -0.000001842 33 1 0.000006957 0.000000893 0.000001174 34 1 -0.000001340 -0.000001195 -0.000000636 35 1 -0.000000126 0.000004820 0.000001862 36 1 0.000000140 0.000004945 0.000001936 37 1 0.000000177 0.000001633 0.000000655 38 1 -0.000000766 -0.000001683 -0.000000769 39 1 -0.000004498 -0.000005919 -0.000002831 40 1 -0.000003561 -0.000002561 -0.000001419 41 1 -0.000002339 -0.000002318 -0.000001175 42 1 -0.000000216 0.000001030 0.000000380 43 1 0.000002431 0.000004196 0.000001910 44 1 0.000004165 0.000002372 0.000001422 45 1 0.000003187 0.000000086 0.000000394 46 1 -0.000005140 0.000001789 0.000000082 47 1 -0.000005080 0.000005111 0.000001380 48 1 -0.000004316 0.000003536 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007557 RMS 0.000002834 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 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= -9.55D-11 DEPred=-2.33D-11 R= 4.10D+00 Trust test= 4.10D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00233 0.00289 0.00347 0.00690 Eigenvalues --- 0.00844 0.01129 0.01342 0.01685 0.01764 Eigenvalues --- 0.01829 0.01886 0.01942 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02276 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02326 0.02555 Eigenvalues --- 0.02595 0.02669 0.03823 0.04697 0.04828 Eigenvalues --- 0.04963 0.05119 0.05383 0.05453 0.05602 Eigenvalues --- 0.05697 0.05947 0.05977 0.06561 0.06901 Eigenvalues --- 0.07552 0.08302 0.08493 0.09608 0.12740 Eigenvalues --- 0.15126 0.15532 0.15752 0.15895 0.15982 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16011 Eigenvalues --- 0.16020 0.16079 0.16157 0.16403 0.17056 Eigenvalues --- 0.19161 0.19448 0.20620 0.22056 0.22253 Eigenvalues --- 0.22784 0.22899 0.23084 0.23606 0.24023 Eigenvalues --- 0.24222 0.24627 0.24957 0.24996 0.25104 Eigenvalues --- 0.25176 0.25740 0.25831 0.26240 0.26344 Eigenvalues --- 0.29510 0.30060 0.30457 0.31356 0.32582 Eigenvalues --- 0.33676 0.34189 0.34780 0.34950 0.35003 Eigenvalues --- 0.35070 0.35130 0.35356 0.35844 0.35949 Eigenvalues --- 0.35982 0.35994 0.36031 0.36084 0.36185 Eigenvalues --- 0.36407 0.36488 0.36601 0.37147 0.38547 Eigenvalues --- 0.39130 0.40161 0.41275 0.42311 0.42917 Eigenvalues --- 0.43162 0.43818 0.46111 0.46286 0.46860 Eigenvalues --- 0.47172 0.47449 0.47619 0.47958 0.48309 Eigenvalues --- 0.48847 0.49411 0.50361 0.52266 0.52703 Eigenvalues --- 0.53489 0.53915 0.54530 0.55856 0.60178 Eigenvalues --- 0.63643 0.67425 1.28782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-9.03914217D-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= 2.10339916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -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 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.631780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902623 8.103304 6.707140 2 9 0 -1.697554 11.031060 3.033310 3 9 0 2.321387 9.169083 -0.073989 4 8 0 1.177222 8.315215 4.492733 5 7 0 1.079574 11.286795 4.980645 6 7 0 2.365579 11.070343 5.324588 7 7 0 2.158114 13.025408 4.211695 8 7 0 -0.480595 7.326320 6.511782 9 7 0 3.577256 4.015124 12.028399 10 6 0 2.968198 12.140256 4.843202 11 6 0 0.976810 12.448669 4.315879 12 6 0 0.046916 10.313856 5.240960 13 6 0 0.063461 9.133612 4.239664 14 6 0 -1.258225 8.319399 4.395988 15 6 0 -1.262746 7.089746 3.487169 16 6 0 -1.428023 7.895495 5.824427 17 6 0 -2.170543 7.374884 8.072382 18 6 0 -0.877245 7.027819 7.795491 19 6 0 2.820835 4.525205 11.312923 20 6 0 0.069067 6.385242 8.712450 21 6 0 -0.209532 6.270326 10.078510 22 6 0 0.686243 5.659448 10.933964 23 6 0 1.889847 5.153184 10.432456 24 6 0 2.181533 5.265115 9.070322 25 6 0 1.275824 5.875737 8.223194 26 6 0 0.192924 9.629567 2.812041 27 6 0 1.221442 9.171289 1.995202 28 6 0 1.317947 9.627577 0.693818 29 6 0 0.424520 10.533180 0.153487 30 6 0 -0.603799 11.000354 0.960233 31 6 0 -0.697587 10.542467 2.259109 32 1 0 4.028963 12.289565 4.958836 33 1 0 0.036842 12.824716 3.947777 34 1 0 0.991242 7.853622 5.328408 35 1 0 -2.085157 8.975301 4.125423 36 1 0 -2.727355 7.232301 8.982130 37 1 0 -1.127874 6.671789 10.482423 38 1 0 0.464240 5.577300 11.987856 39 1 0 3.110943 4.872836 8.683911 40 1 0 1.495117 5.957156 7.169191 41 1 0 1.937589 8.464209 2.381894 42 1 0 0.535076 10.864568 -0.868056 43 1 0 -1.328206 11.713670 0.596310 44 1 0 -0.907552 10.831564 5.209652 45 1 0 0.199248 9.921155 6.243409 46 1 0 -0.412445 6.452167 3.721742 47 1 0 -2.178372 6.518441 3.627675 48 1 0 -1.197882 7.387575 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849843 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646895 4.215456 4.784679 0.000000 5 N 5.382685 3.401464 5.619264 3.012952 0.000000 6 N 6.202316 4.664821 5.723756 3.113664 1.348688 7 N 7.487683 4.498020 5.767581 4.819444 2.185705 8 N 2.551095 5.225501 7.390485 2.793355 4.523701 9 N 9.328335 12.568158 13.213943 9.002067 10.430074 10 C 7.364631 5.125940 5.781436 4.238084 2.077062 11 C 6.296850 3.287373 5.642208 4.142086 1.342544 12 C 3.966863 2.903666 5.893421 2.414954 1.442483 13 C 3.993447 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789325 2.437372 3.822639 15 C 3.752960 3.991116 5.463652 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955820 4.301271 17 C 1.711847 6.243684 9.474172 4.990555 5.951903 18 C 2.538372 6.275127 8.760421 4.097126 5.467301 19 C 8.171536 11.458359 12.307592 7.973747 9.425967 20 C 3.975418 7.547000 9.488110 4.770620 6.242813 21 C 4.688143 8.632129 10.857329 6.107829 7.267393 22 C 6.059574 9.846677 11.669031 6.984528 8.201449 23 C 6.748997 10.107732 11.256068 6.766579 8.246210 24 C 6.283994 9.205376 9.943789 5.591607 7.362093 25 C 4.971910 7.896406 8.987913 4.458376 6.311275 26 C 5.204198 2.363694 3.615463 2.349699 2.869738 27 C 6.352232 3.613441 2.343382 2.640544 3.661743 28 C 7.503110 4.066477 1.344111 4.021673 4.602903 29 C 7.741094 3.611711 2.347469 4.931022 4.929349 30 C 6.834064 2.344118 3.602760 4.781272 4.368009 31 C 5.531426 1.355745 4.055088 3.669419 3.334529 32 H 8.284215 6.171262 6.162999 4.913770 3.115271 33 H 6.208564 2.657363 5.895541 4.683272 2.125865 34 H 4.138287 4.753232 5.717134 0.972631 3.451872 35 H 2.844977 2.359892 6.090176 3.348693 4.011226 36 H 2.442324 7.132988 10.547711 6.047571 6.851534 37 H 4.410411 8.649686 11.382957 6.625006 7.512701 38 H 6.752956 10.705174 12.721556 8.011329 9.059690 39 H 7.106794 9.642337 9.786826 5.758058 7.679812 40 H 4.915237 7.283074 7.966358 3.581191 5.776458 41 H 6.501204 4.497481 2.583701 2.248555 3.931500 42 H 8.765041 4.498112 2.587686 5.970729 5.889147 43 H 7.270197 2.557605 4.499306 5.745326 5.020161 44 H 3.696780 2.323869 6.411456 3.345485 2.051426 45 H 3.625083 3.890306 6.706609 2.569114 2.057795 46 H 4.223723 4.805383 5.409532 2.567570 5.213884 47 H 3.538281 4.576919 6.401254 3.903426 5.931437 48 H 4.648455 3.724791 4.678699 3.272052 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688257 0.000000 9 N 9.807413 12.012494 7.606788 0.000000 10 C 1.318938 1.355924 6.152423 10.863506 0.000000 11 C 2.201354 1.318696 5.760597 11.720493 2.082982 12 C 2.440382 3.587346 3.289169 9.909927 3.468117 13 C 3.198083 4.419777 2.953781 9.960425 4.223939 14 C 4.643485 5.818235 2.463229 10.008114 5.715033 15 C 5.690870 6.889071 3.133051 10.287444 6.726616 16 C 4.972013 6.463535 1.301552 8.865628 6.189310 17 C 6.463992 8.097567 2.300816 7.744369 7.716413 18 C 5.741365 7.617616 1.376351 6.843713 7.045599 19 C 8.882919 11.095949 6.465032 1.159422 9.993399 20 C 6.221073 8.289313 2.455747 5.377765 7.516397 21 C 7.229878 9.255074 3.729631 4.819519 8.483072 22 C 7.972644 10.080311 4.867820 3.501363 9.181807 23 C 7.831309 10.037019 5.070818 2.586418 9.012313 24 C 6.911227 9.155815 4.228666 3.501534 8.108943 25 C 6.047596 8.245505 2.849233 4.820586 7.316603 26 C 3.620658 4.165662 4.409836 11.310036 4.258089 27 C 4.000033 4.543614 5.167236 11.523928 4.469566 28 C 4.962171 4.962520 6.509935 12.848222 5.123892 29 C 5.549463 5.068096 7.178516 13.908210 5.571930 30 C 5.279176 4.722395 6.658334 13.739685 5.397776 31 C 4.365639 4.258241 5.336283 12.502780 4.761139 32 H 2.094546 2.144705 6.883426 10.892618 1.077444 33 H 3.224353 2.147027 6.088860 12.467553 3.140560 34 H 3.498015 5.418118 1.960797 8.143181 4.745420 35 H 5.063225 5.866528 3.314886 10.914362 6.005709 36 H 7.351609 8.954604 3.340567 7.705718 8.582428 37 H 7.625926 9.512529 4.075950 5.620157 8.859049 38 H 8.842383 10.900100 5.825733 3.483232 10.019395 39 H 7.088703 9.347354 4.861777 3.484065 8.221120 40 H 5.504993 7.690678 2.492034 5.631934 6.768377 41 H 3.954056 4.919486 4.919185 10.748857 4.542412 42 H 6.460799 5.753899 8.246987 14.916041 6.337659 43 H 6.034446 5.190963 7.413508 14.629553 6.056166 44 H 3.283842 3.899638 3.763585 10.633563 4.107116 45 H 2.618751 4.195402 2.695808 8.930747 3.814718 46 H 5.622640 7.074978 2.924570 9.531917 6.711242 47 H 6.651828 7.841352 3.442846 10.486467 7.718127 48 H 5.879558 6.795512 4.132767 11.228116 6.760844 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439421 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892119 2.503783 1.499654 2.477765 17 C 7.054108 4.644527 4.772172 3.903883 4.682902 18 C 6.703047 4.263536 4.238301 3.656494 4.325978 19 C 10.730347 8.835827 8.880964 8.881364 9.192112 20 C 7.544467 5.242685 5.249703 4.912689 5.438163 21 C 8.531545 6.310134 6.508845 6.131029 6.725064 22 C 9.485621 7.381230 7.567782 7.321300 7.829372 23 C 9.564008 7.548547 7.584864 7.508277 7.869315 24 C 8.698249 6.686583 6.541158 6.558199 6.809106 25 C 7.652448 5.486423 5.286973 5.200038 5.508910 26 C 3.289885 2.527690 1.516852 2.516200 3.004241 27 C 4.023258 3.635920 2.525856 3.555030 3.567909 28 C 4.603723 4.771059 3.793516 4.696175 4.572021 29 C 4.615151 5.106179 4.334281 5.072600 5.081096 30 C 3.981997 4.383986 3.832053 4.406837 4.702391 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118833 6.635765 7.563472 33 H 1.077242 2.824330 3.702722 4.709137 5.898387 34 H 4.705303 2.636693 1.919509 2.479205 3.009008 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918663 5.584703 5.821908 4.936883 5.688584 37 H 8.707945 6.489816 6.815562 6.306845 7.009026 38 H 10.312016 8.254073 8.534779 8.253632 8.805205 39 H 9.001526 7.130700 6.869694 7.025291 7.144927 40 H 7.109836 4.979578 4.552103 4.566371 4.737706 41 H 4.532032 3.894881 2.722456 3.780314 3.654166 42 H 5.438536 6.153183 5.413634 6.115879 6.037337 43 H 4.437174 5.042144 4.676266 5.095442 5.453625 44 H 2.639068 1.086283 2.183297 2.663831 4.134528 45 H 3.272354 1.087347 2.157234 2.846545 4.213213 46 H 6.183936 4.175126 2.772161 2.157894 1.088367 47 H 6.752511 4.686126 3.498495 2.163429 1.088348 48 H 5.818473 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014991 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195448 4.257304 1.426996 2.791349 24 C 5.521197 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257944 6.734672 27 C 4.828071 7.187819 6.530107 10.533949 7.362842 28 C 6.071541 8.466841 7.874730 11.876796 8.739045 29 C 6.522948 8.911682 8.507783 12.898492 9.517751 30 C 5.829226 8.135194 7.910535 12.682030 9.047037 31 C 4.500166 6.782132 6.560225 11.426211 7.714654 32 H 7.059447 8.501890 7.733270 10.105409 8.039367 33 H 5.474017 7.182310 7.017440 11.440187 8.010616 34 H 2.469945 4.213723 3.203075 7.088032 3.802405 35 H 2.117646 4.259943 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718419 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876080 4.619404 2.667717 3.397234 40 H 3.756367 4.032713 2.677065 4.580232 2.144417 41 H 4.847867 7.102467 6.268456 9.800978 6.920218 42 H 7.580137 9.971444 9.579788 13.920793 10.586200 43 H 6.474691 8.684828 8.601673 13.554865 9.808988 44 H 3.044559 4.662510 4.599561 9.535248 5.743967 45 H 2.631892 3.929955 3.455313 7.854233 4.314602 46 H 2.745155 4.782299 4.140392 8.473094 5.014330 47 H 2.699077 4.526474 4.395803 9.382329 5.560905 48 H 3.427888 5.713597 5.374939 10.150517 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015488 9.053775 8.999349 7.884737 6.674166 27 C 8.706500 9.618780 9.369054 8.138629 7.046382 28 C 10.083491 11.000259 10.732583 9.483811 8.412466 29 C 10.820353 11.833869 11.693962 10.504739 9.356103 30 C 10.279669 11.387046 11.407484 10.316229 9.085444 31 C 8.923700 10.050472 10.126341 9.084734 7.825793 32 H 8.967003 9.530708 9.244689 8.346269 7.705388 33 H 8.978119 10.028439 10.214553 9.380177 8.252428 34 H 5.148996 6.027411 5.843900 4.703092 3.517499 35 H 6.802508 8.064228 8.377822 7.511468 6.139643 36 H 2.909790 4.235112 5.267327 5.289119 4.294379 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286203 9.086829 8.704983 7.418139 6.423310 42 H 11.894907 12.899760 12.734083 11.525452 10.396536 43 H 10.990612 12.148198 12.253392 11.212092 9.951472 44 H 6.708048 7.877736 8.206530 7.445305 6.197483 45 H 5.310712 6.356148 6.568089 5.796516 4.630764 46 H 6.362605 7.338370 7.212599 6.061775 4.842065 47 H 6.749160 7.894666 8.044835 7.085336 5.784750 48 H 7.780638 8.868282 8.852727 7.736749 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138046 5.137017 5.711932 6.258456 6.254068 33 H 3.394589 4.308521 4.738268 4.449502 3.558670 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234978 8.256502 9.528795 9.938563 9.113646 37 H 8.326326 9.154217 10.513587 11.135851 10.472976 38 H 10.034443 10.646278 12.028668 12.830222 12.335262 39 H 8.100629 8.172254 9.469107 10.584163 10.535701 40 H 5.845260 6.097188 7.445390 8.444304 8.269853 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176408 5.237199 4.263604 45 H 3.443741 4.433333 5.668831 6.124742 5.451743 46 H 3.360044 3.611668 4.716546 5.485218 5.324336 47 H 3.995924 4.610998 5.522544 5.912965 5.448126 48 H 2.664142 3.038843 3.795239 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716743 0.000000 33 H 2.932515 4.152789 0.000000 34 H 4.416178 5.389055 5.246788 0.000000 35 H 2.804369 7.004383 4.399139 3.488491 0.000000 36 H 7.763773 9.349366 8.016270 5.250113 5.199815 37 H 9.098911 9.416070 9.050782 5.696600 6.828910 38 H 10.984136 10.352239 10.832846 7.057451 8.936649 39 H 9.376977 8.350258 9.752613 4.963630 8.038003 40 H 7.066961 7.169759 7.724471 2.690531 5.584988 41 H 3.358331 5.064368 5.007879 3.154416 4.414022 42 H 3.376739 6.941940 5.223281 6.904350 5.947250 43 H 2.129389 6.932716 3.785513 6.532424 4.530593 44 H 2.972098 5.153431 2.541035 3.533788 2.451126 45 H 4.130979 4.682543 3.704992 2.395657 3.255612 46 H 4.353293 7.438529 6.392364 2.552605 3.054035 47 H 4.500943 8.579561 6.691692 3.836881 2.508507 48 H 3.199557 7.594924 5.775276 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263491 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304105 4.943526 4.291545 0.000000 40 H 4.768859 4.285824 4.942320 2.465973 0.000000 41 H 8.175721 8.844682 10.138023 7.347799 5.422113 42 H 10.993770 12.213851 13.900888 11.566158 9.465818 43 H 9.610528 11.099366 13.062741 11.485310 9.182123 44 H 5.522496 6.719701 8.685226 7.982808 5.776891 45 H 4.826545 5.503533 7.206800 6.318192 4.271960 46 H 5.799922 6.801976 8.358385 6.287422 3.970987 47 H 5.429656 6.936471 8.818263 7.500026 5.133410 48 H 6.718191 8.072326 9.856942 7.990548 5.625193 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371375 6.436872 6.187920 4.651680 4.332073 47 H 4.720076 6.816394 6.074732 4.766620 4.906486 48 H 3.315713 5.103961 4.705251 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631136141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232611330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000003 0.000009 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000067 0.000005757 0.000002275 2 9 0.000002929 0.000004345 0.000002045 3 9 -0.000002835 -0.000002485 -0.000001274 4 8 -0.000001000 -0.000001341 -0.000000713 5 7 0.000004984 -0.000001245 0.000000098 6 7 0.000004718 -0.000003792 -0.000000947 7 7 0.000007526 -0.000003095 -0.000000316 8 7 -0.000001504 0.000001334 0.000000288 9 7 -0.000003636 -0.000007542 -0.000003326 10 6 0.000006224 -0.000004860 -0.000001081 11 6 0.000006440 -0.000000958 0.000000381 12 6 0.000003175 0.000000593 0.000000620 13 6 0.000000137 0.000000680 0.000000389 14 6 -0.000001124 0.000003253 0.000001093 15 6 -0.000004122 0.000003431 0.000000846 16 6 -0.000000799 0.000003177 0.000001256 17 6 -0.000000337 0.000004106 0.000001572 18 6 -0.000001066 0.000001798 0.000000417 19 6 -0.000003436 -0.000005807 -0.000002893 20 6 -0.000001617 -0.000000256 -0.000000290 21 6 -0.000000901 -0.000000018 -0.000000020 22 6 -0.000001269 -0.000001965 -0.000000921 23 6 -0.000002568 -0.000004089 -0.000001828 24 6 -0.000003474 -0.000004251 -0.000001893 25 6 -0.000002879 -0.000002388 -0.000001294 26 6 0.000000221 0.000000791 0.000000418 27 6 -0.000001208 -0.000000933 -0.000000589 28 6 -0.000001422 -0.000000756 -0.000000478 29 6 -0.000000052 0.000000972 0.000000402 30 6 0.000001397 0.000002777 0.000001153 31 6 0.000001295 0.000002779 0.000001174 32 1 0.000006689 -0.000006808 -0.000001858 33 1 0.000006930 0.000000934 0.000001179 34 1 -0.000001389 -0.000001235 -0.000000578 35 1 -0.000000132 0.000004838 0.000001841 36 1 0.000000123 0.000004952 0.000001944 37 1 0.000000160 0.000001581 0.000000641 38 1 -0.000000807 -0.000001706 -0.000000763 39 1 -0.000004508 -0.000005864 -0.000002835 40 1 -0.000003553 -0.000002522 -0.000001411 41 1 -0.000002366 -0.000002317 -0.000001175 42 1 -0.000000224 0.000001034 0.000000386 43 1 0.000002446 0.000004187 0.000001931 44 1 0.000004110 0.000002388 0.000001406 45 1 0.000003182 0.000000078 0.000000420 46 1 -0.000005126 0.000001785 0.000000087 47 1 -0.000005079 0.000005113 0.000001381 48 1 -0.000004320 0.000003545 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007542 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000056 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= 4.87D-11 DEPred=-5.63D-12 R=-8.64D+00 Trust test=-8.64D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00150 0.00235 0.00320 0.00381 0.00688 Eigenvalues --- 0.00847 0.01138 0.01351 0.01685 0.01770 Eigenvalues --- 0.01831 0.01891 0.01942 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02278 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02326 0.02563 Eigenvalues --- 0.02601 0.02671 0.03847 0.04699 0.04832 Eigenvalues --- 0.04963 0.05118 0.05382 0.05458 0.05602 Eigenvalues --- 0.05697 0.05962 0.05973 0.06571 0.06950 Eigenvalues --- 0.07572 0.08335 0.08503 0.09611 0.12754 Eigenvalues --- 0.15143 0.15566 0.15766 0.15893 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16020 0.16080 0.16158 0.16415 0.17052 Eigenvalues --- 0.19158 0.19463 0.20633 0.22055 0.22245 Eigenvalues --- 0.22807 0.22904 0.23089 0.23610 0.24017 Eigenvalues --- 0.24215 0.24624 0.24956 0.24998 0.25094 Eigenvalues --- 0.25177 0.25732 0.25844 0.26287 0.26356 Eigenvalues --- 0.29557 0.30057 0.30488 0.31390 0.32600 Eigenvalues --- 0.33691 0.34174 0.34792 0.34954 0.35004 Eigenvalues --- 0.35075 0.35137 0.35358 0.35845 0.35950 Eigenvalues --- 0.35980 0.35993 0.36031 0.36087 0.36189 Eigenvalues --- 0.36407 0.36488 0.36600 0.37141 0.38548 Eigenvalues --- 0.39125 0.40191 0.41298 0.42307 0.42916 Eigenvalues --- 0.43183 0.43847 0.46113 0.46283 0.46878 Eigenvalues --- 0.47193 0.47455 0.47624 0.47958 0.48316 Eigenvalues --- 0.48844 0.49442 0.50385 0.52272 0.52729 Eigenvalues --- 0.53531 0.53911 0.54534 0.55835 0.60186 Eigenvalues --- 0.63662 0.67368 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.67814560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26105 0.73895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 0.00000 -0.00000 0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 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0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 -0.00000 0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 -0.00000 0.00000 0.00537 D101 3.13377 -0.00000 0.00000 -0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 -0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 -0.00000 0.00000 -0.00000 0.02861 D106 -3.13393 0.00000 -0.00000 0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 -0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.133483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902629 8.103291 6.707136 2 9 0 -1.697548 11.031068 3.033317 3 9 0 2.321376 9.169076 -0.073995 4 8 0 1.177220 8.315208 4.492728 5 7 0 1.079583 11.286790 4.980642 6 7 0 2.365591 11.070331 5.324573 7 7 0 2.158122 13.025402 4.211692 8 7 0 -0.480595 7.326324 6.511784 9 7 0 3.577260 4.015143 12.028407 10 6 0 2.968209 12.140244 4.843186 11 6 0 0.976818 12.448667 4.315883 12 6 0 0.046924 10.313853 5.240962 13 6 0 0.063462 9.133610 4.239664 14 6 0 -1.258227 8.319402 4.395989 15 6 0 -1.262755 7.089751 3.487168 16 6 0 -1.428024 7.895495 5.824427 17 6 0 -2.170550 7.374871 8.072377 18 6 0 -0.877248 7.027815 7.795491 19 6 0 2.820837 4.525219 11.312930 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209547 6.270302 10.078507 22 6 0 0.686229 5.659429 10.933963 23 6 0 1.889848 5.153193 10.432461 24 6 0 2.181546 5.265147 9.070331 25 6 0 1.275836 5.875764 8.223202 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221437 9.171284 1.995199 28 6 0 1.317941 9.627574 0.693815 29 6 0 0.424517 10.533183 0.153488 30 6 0 -0.603798 11.000361 0.960237 31 6 0 -0.697585 10.542472 2.259113 32 1 0 4.028975 12.289549 4.958812 33 1 0 0.036848 12.824720 3.947792 34 1 0 0.991240 7.853617 5.328405 35 1 0 -2.085157 8.975308 4.125427 36 1 0 -2.727364 7.232282 8.982123 37 1 0 -1.127901 6.671743 10.482415 38 1 0 0.464216 5.577264 11.987851 39 1 0 3.110968 4.872889 8.683926 40 1 0 1.495140 5.957200 7.169203 41 1 0 1.937582 8.464201 2.381887 42 1 0 0.535072 10.864572 -0.868055 43 1 0 -1.328203 11.713680 0.596317 44 1 0 -0.907543 10.831564 5.209659 45 1 0 0.199259 9.921150 6.243409 46 1 0 -0.412456 6.452169 3.721737 47 1 0 -2.178383 6.518448 3.627676 48 1 0 -1.197893 7.387581 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646900 4.215455 4.784679 0.000000 5 N 5.382700 3.401459 5.619264 3.012954 0.000000 6 N 6.202334 4.664814 5.723746 3.113662 1.348688 7 N 7.487698 4.498014 5.767584 4.819448 2.185705 8 N 2.551095 5.225499 7.390486 2.793355 4.523698 9 N 9.328335 12.568152 13.213948 9.002067 10.430064 10 C 7.364648 5.125933 5.781428 4.238085 2.077062 11 C 6.296863 3.287369 5.642214 4.142091 1.342544 12 C 3.966877 2.903666 5.893421 2.414954 1.442483 13 C 3.993453 2.856006 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752951 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301273 17 C 1.711847 6.243688 9.474174 4.990560 5.951916 18 C 2.538372 6.275127 8.760423 4.097128 5.467305 19 C 8.171536 11.458353 12.307597 7.973748 9.425957 20 C 3.975418 7.546998 9.488113 4.770622 6.242813 21 C 4.688143 8.632134 10.857337 6.107838 7.267409 22 C 6.059573 9.846680 11.669039 6.984535 8.201460 23 C 6.748997 10.107728 11.256072 6.766580 8.246203 24 C 6.283995 9.205366 9.943789 5.591601 7.362069 25 C 4.971911 7.896396 8.987911 4.458368 6.311253 26 C 5.204202 2.363694 3.615463 2.349699 2.869737 27 C 6.352234 3.613441 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021673 4.602902 29 C 7.741096 3.611711 2.347469 4.931022 4.929346 30 C 6.834068 2.344118 3.602760 4.781272 4.368005 31 C 5.531431 1.355745 4.055088 3.669419 3.334525 32 H 8.284234 6.171254 6.162986 4.913769 3.115271 33 H 6.208574 2.657363 5.895555 4.683279 2.125866 34 H 4.138291 4.753231 5.717135 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011225 36 H 2.442323 7.132993 10.547712 6.047575 6.851550 37 H 4.410411 8.649698 11.382969 6.625021 7.512732 38 H 6.752956 10.705180 12.721568 8.011340 9.059709 39 H 7.106795 9.642322 9.786821 5.758045 7.679776 40 H 4.915240 7.283058 7.966350 3.581172 5.776419 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765042 4.498112 2.587686 5.970729 5.889144 43 H 7.270201 2.557605 4.499306 5.745326 5.020157 44 H 3.696793 2.323870 6.411457 3.345485 2.051426 45 H 3.625102 3.890307 6.706609 2.569113 2.057795 46 H 4.223716 4.805383 5.409529 2.567569 5.213884 47 H 3.538267 4.576920 6.401252 3.903425 5.931437 48 H 4.648447 3.724791 4.678698 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688255 0.000000 9 N 9.807406 12.012484 7.606789 0.000000 10 C 1.318938 1.355924 6.152423 10.863499 0.000000 11 C 2.201354 1.318697 5.760593 11.720480 2.082982 12 C 2.440383 3.587346 3.289164 9.909916 3.468117 13 C 3.198081 4.419778 2.953779 9.960422 4.223938 14 C 4.643483 5.818234 2.463230 10.008116 5.715032 15 C 5.690868 6.889071 3.133057 10.287455 6.726614 16 C 4.972017 6.463537 1.301552 8.865628 6.189313 17 C 6.464010 8.097580 2.300816 7.744369 7.716431 18 C 5.741374 7.617620 1.376351 6.843714 7.045607 19 C 8.882914 11.095940 6.465033 1.159422 9.993394 20 C 6.221078 8.289314 2.455748 5.377765 7.516402 21 C 7.229903 9.255093 3.729633 4.819519 8.483097 22 C 7.972664 10.080325 4.867821 3.501363 9.181827 23 C 7.831307 10.037013 5.070819 2.586418 9.012311 24 C 6.911204 9.155790 4.228666 3.501534 8.108919 25 C 6.047574 8.245482 2.849232 4.820586 7.316581 26 C 3.620650 4.165661 4.409836 11.310035 4.258083 27 C 4.000025 4.543616 5.167237 11.523930 4.469560 28 C 4.962161 4.962520 6.509935 12.848225 5.123884 29 C 5.549452 5.068093 7.178516 13.908211 5.571919 30 C 5.279166 4.722389 6.658333 13.739683 5.397765 31 C 4.365630 4.258236 5.336282 12.502777 4.761130 32 H 2.094545 2.144705 6.883426 10.892613 1.077444 33 H 3.224353 2.147027 6.088855 12.467538 3.140560 34 H 3.498014 5.418120 1.960797 8.143182 4.745421 35 H 5.063223 5.866526 3.314886 10.914362 6.005706 36 H 7.351631 8.954621 3.340567 7.705719 8.582450 37 H 7.625968 9.512565 4.075952 5.620156 8.859093 38 H 8.842414 10.900125 5.825734 3.483232 10.019427 39 H 7.088661 9.347313 4.861776 3.484065 8.221077 40 H 5.504948 7.690637 2.492033 5.631934 6.768332 41 H 3.954049 4.919490 4.919186 10.748861 4.542409 42 H 6.460787 5.753895 8.246987 14.916042 6.337647 43 H 6.034436 5.190955 7.413507 14.629550 6.056155 44 H 3.283842 3.899637 3.763579 10.633550 4.107116 45 H 2.618754 4.195402 2.695803 8.930734 3.814720 46 H 5.622637 7.074979 2.924578 9.531930 6.711240 47 H 6.651826 7.841352 3.442851 10.486479 7.718126 48 H 5.879554 6.795512 4.132771 11.228127 6.760840 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439423 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503784 1.499654 2.477765 17 C 7.054118 4.644537 4.772176 3.903883 4.682898 18 C 6.703049 4.263538 4.238303 3.656494 4.325979 19 C 10.730336 8.835818 8.880962 8.881366 9.192122 20 C 7.544465 5.242682 5.249703 4.912690 5.438167 21 C 8.531558 6.310145 6.508852 6.131031 6.725064 22 C 9.485630 7.381235 7.567788 7.321302 7.829375 23 C 9.564000 7.548540 7.584863 7.508278 7.869324 24 C 8.698225 6.686563 6.541150 6.558200 6.809119 25 C 7.652425 5.486403 5.286964 5.200038 5.508922 26 C 3.289887 2.527690 1.516852 2.516200 3.004240 27 C 4.023263 3.635920 2.525856 3.555029 3.567907 28 C 4.603727 4.771059 3.793516 4.696174 4.572019 29 C 4.615154 5.106179 4.334281 5.072600 5.081095 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118831 6.635763 7.563468 33 H 1.077242 2.824330 3.702727 4.709139 5.898390 34 H 4.705305 2.636691 1.919509 2.479205 3.009010 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918676 5.584715 5.821913 4.936883 5.688578 37 H 8.707974 6.489839 6.815576 6.306849 7.009022 38 H 10.312033 8.254085 8.534788 8.253635 8.805206 39 H 9.001489 7.130670 6.869680 7.025291 7.144944 40 H 7.109799 4.979545 4.552085 4.566370 4.737725 41 H 4.532039 3.894882 2.722456 3.780313 3.654164 42 H 5.438539 6.153183 5.413634 6.115879 6.037336 43 H 4.437172 5.042143 4.676266 5.095442 5.453625 44 H 2.639066 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213215 46 H 6.183937 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734673 27 C 4.828071 7.187821 6.530109 10.533951 7.362844 28 C 6.071541 8.466843 7.874732 11.876798 8.739047 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047038 31 C 4.500166 6.782136 6.560226 11.426208 7.714654 32 H 7.059451 8.501909 7.733280 10.105406 8.039374 33 H 5.474017 7.182316 7.017439 11.440173 8.010611 34 H 2.469946 4.213727 3.203078 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580232 2.144417 41 H 4.847867 7.102469 6.268458 9.800982 6.920221 42 H 7.580137 9.971446 9.579789 13.920794 10.586201 43 H 6.474692 8.684831 8.601674 13.554863 9.808988 44 H 3.044559 4.662518 4.599560 9.535236 5.743962 45 H 2.631896 3.929969 3.455317 7.854221 4.314599 46 H 2.745155 4.782295 4.140395 8.473107 5.014337 47 H 2.699076 4.526466 4.395803 9.382340 5.560909 48 H 3.427887 5.713593 5.374941 10.150527 6.475025 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999348 7.884731 6.674159 27 C 8.706508 9.618787 9.369057 8.138625 7.046377 28 C 10.083498 11.000267 10.732586 9.483808 8.412462 29 C 10.820359 11.833875 11.693963 10.504734 9.356098 30 C 10.279675 11.387051 11.407483 10.316223 9.085437 31 C 8.923706 10.050476 10.126340 9.084726 7.825785 32 H 8.967033 9.530733 9.244689 8.346245 7.705366 33 H 8.978127 10.028443 10.214542 9.380154 8.252406 34 H 5.149004 6.027418 5.843900 4.703086 3.517491 35 H 6.802509 8.064229 8.377822 7.511467 6.139642 36 H 2.909788 4.235111 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286212 9.086838 8.704986 7.418137 6.423307 42 H 11.894914 12.899766 12.734085 11.525448 10.396532 43 H 10.990618 12.148202 12.253390 11.212084 9.951465 44 H 6.708054 7.877737 8.206519 7.445285 6.197462 45 H 5.310724 6.356155 6.568079 5.796492 4.630740 46 H 6.362607 7.338375 7.212611 6.061793 4.842082 47 H 6.749156 7.894665 8.044844 7.085354 5.784767 48 H 7.780640 8.868286 8.852736 7.736762 6.467220 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138038 5.137008 5.711919 6.258441 6.254054 33 H 3.394598 4.308533 4.738281 4.449513 3.558679 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234982 8.256504 9.528797 9.938566 9.113649 37 H 8.326339 9.154230 10.513599 11.135863 10.472988 38 H 10.034452 10.646288 12.028678 12.830231 12.335270 39 H 8.100617 8.172245 9.469100 10.584154 10.535690 40 H 5.845246 6.097177 7.445381 8.444294 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237201 4.263606 45 H 3.443741 4.433332 5.668830 6.124742 5.451743 46 H 3.360042 3.611665 4.716543 5.485216 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716732 0.000000 33 H 2.932521 4.152789 0.000000 34 H 4.416178 5.389056 5.246791 0.000000 35 H 2.804369 7.004380 4.399139 3.488491 0.000000 36 H 7.763777 9.349390 8.016278 5.250117 5.199814 37 H 9.098923 9.416119 9.050804 5.696613 6.828912 38 H 10.984144 10.352278 10.832858 7.057461 8.936650 39 H 9.376965 8.350212 9.752578 4.963618 8.038002 40 H 7.066947 7.169714 7.724437 2.690511 5.584986 41 H 3.358331 5.064362 5.007891 3.154416 4.414022 42 H 3.376739 6.941923 5.223292 6.904350 5.947250 43 H 2.129389 6.932701 3.785519 6.532424 4.530593 44 H 2.972100 5.153432 2.541033 3.533786 2.451126 45 H 4.130979 4.682545 3.704990 2.395655 3.255614 46 H 4.353292 7.438526 6.392369 2.552607 3.054035 47 H 4.500944 8.579558 6.691695 3.836882 2.508507 48 H 3.199557 7.594919 5.775281 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175723 8.844695 10.138034 7.347792 5.422102 42 H 10.993772 12.213863 13.900897 11.566150 9.465809 43 H 9.610532 11.099377 13.062749 11.485298 9.182110 44 H 5.522506 6.719719 8.685233 7.982779 5.776861 45 H 4.826561 5.503560 7.206813 6.318157 4.271920 46 H 5.799917 6.801973 8.358388 6.287445 3.971012 47 H 5.429645 6.936459 8.818258 7.500051 5.133437 48 H 6.718186 8.072324 9.856944 7.990565 5.625210 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715719 0.000000 45 H 4.478372 7.181625 6.118493 1.767061 0.000000 46 H 3.371371 6.436870 6.187919 4.651680 4.332074 47 H 4.720074 6.816393 6.074732 4.766620 4.906488 48 H 3.315712 5.103960 4.705251 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630606382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232081573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000003 -0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2902 2702. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000163 0.000005769 0.000002257 2 9 0.000002944 0.000004335 0.000002019 3 9 -0.000002781 -0.000002496 -0.000001323 4 8 -0.000001095 -0.000001357 -0.000000649 5 7 0.000004799 -0.000001229 0.000000043 6 7 0.000004650 -0.000003795 -0.000000891 7 7 0.000007487 -0.000003152 -0.000000320 8 7 -0.000001448 0.000001291 0.000000284 9 7 -0.000003655 -0.000007536 -0.000003347 10 6 0.000006339 -0.000004754 -0.000001121 11 6 0.000006524 -0.000000986 0.000000424 12 6 0.000003210 0.000000587 0.000000603 13 6 0.000000239 0.000000786 0.000000281 14 6 -0.000001149 0.000003227 0.000001124 15 6 -0.000004119 0.000003433 0.000000841 16 6 -0.000000973 0.000003243 0.000001086 17 6 -0.000000263 0.000004114 0.000001557 18 6 -0.000001130 0.000001726 0.000000638 19 6 -0.000003264 -0.000005928 -0.000002729 20 6 -0.000001645 -0.000000222 -0.000000280 21 6 -0.000000861 -0.000000005 -0.000000104 22 6 -0.000001375 -0.000001874 -0.000000901 23 6 -0.000002675 -0.000004033 -0.000001847 24 6 -0.000003468 -0.000004272 -0.000002049 25 6 -0.000002948 -0.000002376 -0.000001281 26 6 0.000000136 0.000000879 0.000000316 27 6 -0.000001351 -0.000000874 -0.000000443 28 6 -0.000001390 -0.000000795 -0.000000444 29 6 -0.000000106 0.000001032 0.000000358 30 6 0.000001332 0.000002759 0.000001284 31 6 0.000001498 0.000002597 0.000001215 32 1 0.000006685 -0.000006802 -0.000001839 33 1 0.000006967 0.000000890 0.000001177 34 1 -0.000001343 -0.000001201 -0.000000626 35 1 -0.000000115 0.000004810 0.000001865 36 1 0.000000147 0.000004948 0.000001935 37 1 0.000000187 0.000001625 0.000000648 38 1 -0.000000773 -0.000001685 -0.000000751 39 1 -0.000004493 -0.000005916 -0.000002835 40 1 -0.000003561 -0.000002556 -0.000001424 41 1 -0.000002343 -0.000002312 -0.000001185 42 1 -0.000000212 0.000001035 0.000000361 43 1 0.000002438 0.000004192 0.000001910 44 1 0.000004140 0.000002375 0.000001418 45 1 0.000003183 0.000000079 0.000000417 46 1 -0.000005137 0.000001781 0.000000080 47 1 -0.000005081 0.000005107 0.000001378 48 1 -0.000004317 0.000003534 0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007536 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000015 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 52 DE= -9.78D-11 DEPred=-2.13D-11 R= 4.58D+00 Trust test= 4.58D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00232 0.00292 0.00348 0.00690 Eigenvalues --- 0.00845 0.01130 0.01344 0.01685 0.01763 Eigenvalues --- 0.01830 0.01888 0.01942 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02241 Eigenvalues --- 0.02252 0.02257 0.02274 0.02276 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02326 0.02553 Eigenvalues --- 0.02596 0.02670 0.03819 0.04697 0.04826 Eigenvalues --- 0.04964 0.05119 0.05384 0.05452 0.05601 Eigenvalues --- 0.05697 0.05949 0.05977 0.06559 0.06907 Eigenvalues --- 0.07546 0.08289 0.08485 0.09609 0.12740 Eigenvalues --- 0.15091 0.15522 0.15762 0.15897 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16020 0.16079 0.16158 0.16404 0.17056 Eigenvalues --- 0.19165 0.19452 0.20655 0.22056 0.22258 Eigenvalues --- 0.22783 0.22900 0.23087 0.23606 0.24026 Eigenvalues --- 0.24238 0.24633 0.24957 0.24995 0.25103 Eigenvalues --- 0.25183 0.25745 0.25832 0.26235 0.26362 Eigenvalues --- 0.29509 0.30060 0.30458 0.31366 0.32570 Eigenvalues --- 0.33672 0.34181 0.34785 0.34949 0.35001 Eigenvalues --- 0.35068 0.35128 0.35357 0.35844 0.35949 Eigenvalues --- 0.35981 0.35994 0.36031 0.36082 0.36184 Eigenvalues --- 0.36407 0.36489 0.36604 0.37153 0.38544 Eigenvalues --- 0.39159 0.40165 0.41308 0.42305 0.42919 Eigenvalues --- 0.43171 0.43809 0.46109 0.46284 0.46854 Eigenvalues --- 0.47153 0.47425 0.47619 0.47962 0.48310 Eigenvalues --- 0.48847 0.49411 0.50380 0.52274 0.52708 Eigenvalues --- 0.53498 0.53904 0.54534 0.55866 0.60178 Eigenvalues --- 0.63632 0.67449 1.28800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.83068391D-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= 2.03625792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 0.00000 0.00000 1.24439 D6 -0.85038 0.00000 0.00000 0.00000 0.00000 -0.85038 D7 -2.93369 -0.00000 0.00000 0.00000 0.00000 -2.93369 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 0.00000 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-0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.916329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103302 6.707139 2 9 0 -1.697552 11.031062 3.033312 3 9 0 2.321385 9.169082 -0.073991 4 8 0 1.177222 8.315213 4.492732 5 7 0 1.079576 11.286794 4.980644 6 7 0 2.365582 11.070340 5.324584 7 7 0 2.158115 13.025407 4.211695 8 7 0 -0.480595 7.326320 6.511783 9 7 0 3.577257 4.015129 12.028401 10 6 0 2.968200 12.140254 4.843197 11 6 0 0.976811 12.448669 4.315880 12 6 0 0.046918 10.313855 5.240961 13 6 0 0.063461 9.133611 4.239664 14 6 0 -1.258225 8.319399 4.395988 15 6 0 -1.262748 7.089746 3.487169 16 6 0 -1.428023 7.895495 5.824427 17 6 0 -2.170545 7.374882 8.072381 18 6 0 -0.877246 7.027818 7.795491 19 6 0 2.820835 4.525208 11.312925 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209535 6.270321 10.078510 22 6 0 0.686240 5.659444 10.933964 23 6 0 1.889847 5.153186 10.432457 24 6 0 2.181535 5.265122 9.070324 25 6 0 1.275826 5.875743 8.223196 26 6 0 0.192924 9.629566 2.812041 27 6 0 1.221441 9.171288 1.995202 28 6 0 1.317946 9.627576 0.693817 29 6 0 0.424520 10.533181 0.153488 30 6 0 -0.603798 11.000356 0.960234 31 6 0 -0.697586 10.542468 2.259110 32 1 0 4.028965 12.289562 4.958829 33 1 0 0.036842 12.824717 3.947783 34 1 0 0.991241 7.853620 5.328407 35 1 0 -2.085157 8.975303 4.125423 36 1 0 -2.727357 7.232298 8.982128 37 1 0 -1.127880 6.671779 10.482421 38 1 0 0.464235 5.577292 11.987855 39 1 0 3.110948 4.872848 8.683915 40 1 0 1.495122 5.957165 7.169194 41 1 0 1.937588 8.464207 2.381892 42 1 0 0.535076 10.864570 -0.868055 43 1 0 -1.328205 11.713673 0.596312 44 1 0 -0.907550 10.831563 5.209654 45 1 0 0.199251 9.921154 6.243409 46 1 0 -0.412447 6.452167 3.721741 47 1 0 -2.178374 6.518442 3.627675 48 1 0 -1.197884 7.387576 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849844 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215455 4.784679 0.000000 5 N 5.382687 3.401462 5.619264 3.012953 0.000000 6 N 6.202320 4.664818 5.723752 3.113664 1.348688 7 N 7.487686 4.498018 5.767582 4.819446 2.185704 8 N 2.551095 5.225500 7.390485 2.793355 4.523701 9 N 9.328335 12.568156 13.213944 9.002067 10.430072 10 C 7.364634 5.125938 5.781433 4.238085 2.077062 11 C 6.296852 3.287371 5.642210 4.142088 1.342544 12 C 3.966865 2.903666 5.893421 2.414954 1.442483 13 C 3.993448 2.856006 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789325 2.437372 3.822639 15 C 3.752958 3.991116 5.463652 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955821 4.301271 17 C 1.711847 6.243684 9.474173 4.990556 5.951905 18 C 2.538372 6.275127 8.760422 4.097126 5.467302 19 C 8.171536 11.458357 12.307593 7.973747 9.425964 20 C 3.975418 7.546999 9.488111 4.770621 6.242813 21 C 4.688143 8.632130 10.857331 6.107831 7.267396 22 C 6.059574 9.846677 11.669033 6.984529 8.201451 23 C 6.748997 10.107730 11.256069 6.766579 8.246209 24 C 6.283994 9.205373 9.943789 5.591606 7.362087 25 C 4.971910 7.896404 8.987913 4.458375 6.311270 26 C 5.204199 2.363694 3.615463 2.349699 2.869738 27 C 6.352232 3.613440 2.343382 2.640544 3.661743 28 C 7.503110 4.066477 1.344111 4.021673 4.602902 29 C 7.741094 3.611711 2.347469 4.931022 4.929348 30 C 6.834064 2.344118 3.602760 4.781272 4.368008 31 C 5.531427 1.355745 4.055088 3.669419 3.334527 32 H 8.284219 6.171259 6.162995 4.913770 3.115271 33 H 6.208564 2.657363 5.895546 4.683274 2.125866 34 H 4.138288 4.753231 5.717134 0.972631 3.451873 35 H 2.844977 2.359892 6.090175 3.348693 4.011225 36 H 2.442323 7.132988 10.547711 6.047572 6.851536 37 H 4.410411 8.649688 11.382960 6.625010 7.512708 38 H 6.752956 10.705175 12.721559 8.011331 9.059694 39 H 7.106794 9.642333 9.786825 5.758055 7.679804 40 H 4.915238 7.283070 7.966356 3.581187 5.776450 41 H 6.501204 4.497481 2.583701 2.248555 3.931500 42 H 8.765041 4.498112 2.587686 5.970729 5.889146 43 H 7.270198 2.557605 4.499306 5.745326 5.020160 44 H 3.696781 2.323870 6.411456 3.345485 2.051426 45 H 3.625087 3.890306 6.706609 2.569113 2.057795 46 H 4.223722 4.805383 5.409532 2.567570 5.213884 47 H 3.538278 4.576920 6.401254 3.903426 5.931437 48 H 4.648453 3.724792 4.678699 3.272052 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850552 6.688257 0.000000 9 N 9.807412 12.012492 7.606788 0.000000 10 C 1.318938 1.355924 6.152424 10.863506 0.000000 11 C 2.201354 1.318696 5.760596 11.720490 2.082982 12 C 2.440382 3.587346 3.289167 9.909924 3.468117 13 C 3.198083 4.419778 2.953781 9.960424 4.223939 14 C 4.643484 5.818235 2.463229 10.008114 5.715033 15 C 5.690870 6.889072 3.133052 10.287447 6.726616 16 C 4.972015 6.463535 1.301552 8.865628 6.189311 17 C 6.463996 8.097569 2.300816 7.744369 7.716417 18 C 5.741368 7.617617 1.376351 6.843714 7.045601 19 C 8.882918 11.095947 6.465032 1.159422 9.993398 20 C 6.221074 8.289313 2.455748 5.377765 7.516399 21 C 7.229885 9.255078 3.729632 4.819519 8.483078 22 C 7.972649 10.080314 4.867820 3.501363 9.181813 23 C 7.831310 10.037018 5.070819 2.586418 9.012313 24 C 6.911223 9.155810 4.228666 3.501534 8.108938 25 C 6.047592 8.245500 2.849233 4.820586 7.316599 26 C 3.620655 4.165662 4.409836 11.310035 4.258087 27 C 4.000030 4.543615 5.167237 11.523928 4.469564 28 C 4.962168 4.962520 6.509935 12.848223 5.123889 29 C 5.549459 5.068095 7.178517 13.908210 5.571926 30 C 5.279173 4.722393 6.658334 13.739684 5.397772 31 C 4.365636 4.258239 5.336283 12.502779 4.761136 32 H 2.094546 2.144705 6.883427 10.892618 1.077444 33 H 3.224353 2.147027 6.088859 12.467549 3.140560 34 H 3.498016 5.418120 1.960797 8.143181 4.745421 35 H 5.063225 5.866527 3.314886 10.914362 6.005708 36 H 7.351614 8.954607 3.340567 7.705719 8.582433 37 H 7.625936 9.512537 4.075951 5.620156 8.859060 38 H 8.842391 10.900106 5.825733 3.483232 10.019403 39 H 7.088694 9.347346 4.861777 3.484065 8.221112 40 H 5.504983 7.690670 2.492034 5.631934 6.768368 41 H 3.954054 4.919488 4.919186 10.748858 4.542412 42 H 6.460795 5.753897 8.246987 14.916041 6.337655 43 H 6.034442 5.190960 7.413507 14.629552 6.056162 44 H 3.283842 3.899637 3.763583 10.633559 4.107116 45 H 2.618752 4.195402 2.695807 8.930743 3.814719 46 H 5.622640 7.074979 2.924572 9.531919 6.711242 47 H 6.651828 7.841353 3.442847 10.486470 7.718127 48 H 5.879557 6.795512 4.132768 11.228118 6.760843 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439422 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892119 2.503783 1.499654 2.477765 17 C 7.054109 4.644528 4.772173 3.903883 4.682901 18 C 6.703047 4.263536 4.238302 3.656494 4.325978 19 C 10.730344 8.835825 8.880963 8.881364 9.192114 20 C 7.544466 5.242684 5.249703 4.912689 5.438164 21 C 8.531547 6.310136 6.508846 6.131030 6.725064 22 C 9.485623 7.381230 7.567784 7.321300 7.829373 23 C 9.564006 7.548545 7.584864 7.508277 7.869317 24 C 8.698243 6.686578 6.541156 6.558199 6.809109 25 C 7.652443 5.486418 5.286971 5.200038 5.508912 26 C 3.289886 2.527690 1.516852 2.516200 3.004241 27 C 4.023260 3.635920 2.525856 3.555029 3.567909 28 C 4.603724 4.771059 3.793516 4.696175 4.572021 29 C 4.615152 5.106179 4.334281 5.072600 5.081097 30 C 3.981996 4.383986 3.832053 4.406837 4.702391 31 C 3.266115 3.081880 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118833 6.635764 7.563471 33 H 1.077242 2.824330 3.702724 4.709137 5.898388 34 H 4.705304 2.636693 1.919509 2.479205 3.009008 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918665 5.584705 5.821909 4.936883 5.688583 37 H 8.707950 6.489821 6.815565 6.306846 7.009026 38 H 10.312019 8.254075 8.534781 8.253633 8.805206 39 H 9.001518 7.130692 6.869691 7.025291 7.144930 40 H 7.109828 4.979570 4.552099 4.566370 4.737710 41 H 4.532034 3.894882 2.722456 3.780314 3.654165 42 H 5.438537 6.153183 5.413634 6.115879 6.037337 43 H 4.437173 5.042144 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183297 2.663831 4.134527 45 H 3.272354 1.087347 2.157234 2.846545 4.213213 46 H 6.183936 4.175126 2.772161 2.157894 1.088367 47 H 6.752511 4.686126 3.498495 2.163429 1.088348 48 H 5.818474 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218343 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191992 5.722686 10.257944 6.734672 27 C 4.828071 7.187819 6.530108 10.533949 7.362842 28 C 6.071541 8.466841 7.874731 11.876796 8.739045 29 C 6.522948 8.911682 8.507783 12.898492 9.517751 30 C 5.829226 8.135194 7.910535 12.682029 9.047037 31 C 4.500166 6.782133 6.560225 11.426210 7.714654 32 H 7.059448 8.501894 7.733273 10.105409 8.039369 33 H 5.474016 7.182309 7.017439 11.440183 8.010614 34 H 2.469945 4.213724 3.203076 7.088031 3.802406 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825399 2.718418 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876080 4.619404 2.667717 3.397234 40 H 3.756367 4.032714 2.677065 4.580232 2.144417 41 H 4.847867 7.102467 6.268457 9.800979 6.920219 42 H 7.580137 9.971444 9.579789 13.920793 10.586200 43 H 6.474691 8.684828 8.601673 13.554864 9.808988 44 H 3.044559 4.662511 4.599560 9.535244 5.743965 45 H 2.631893 3.929958 3.455314 7.854229 4.314601 46 H 2.745155 4.782298 4.140393 8.473096 5.014331 47 H 2.699077 4.526473 4.395803 9.382331 5.560906 48 H 3.427887 5.713596 5.374939 10.150519 6.475021 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015489 9.053776 8.999348 7.884736 6.674164 27 C 8.706502 9.618782 9.369055 8.138628 7.046381 28 C 10.083492 11.000261 10.732584 9.483810 8.412465 29 C 10.820354 11.833870 11.693962 10.504738 9.356102 30 C 10.279671 11.387047 11.407483 10.316228 9.085442 31 C 8.923702 10.050472 10.126341 9.084732 7.825791 32 H 8.967011 9.530714 9.244690 8.346265 7.705384 33 H 8.978119 10.028439 10.214550 9.380172 8.252423 34 H 5.148998 6.027413 5.843900 4.703091 3.517498 35 H 6.802508 8.064229 8.377822 7.511468 6.139643 36 H 2.909790 4.235112 5.267327 5.289119 4.294379 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286205 9.086831 8.704984 7.418138 6.423310 42 H 11.894909 12.899761 12.734084 11.525451 10.396536 43 H 10.990613 12.148198 12.253391 11.212090 9.951470 44 H 6.708048 7.877735 8.206526 7.445300 6.197477 45 H 5.310714 6.356149 6.568086 5.796510 4.630758 46 H 6.362606 7.338371 7.212602 6.061779 4.842069 47 H 6.749160 7.894666 8.044837 7.085340 5.784753 48 H 7.780639 8.868283 8.852729 7.736752 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138043 5.137014 5.711928 6.258451 6.254063 33 H 3.394592 4.308525 4.738273 4.449506 3.558673 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234978 8.256502 9.528795 9.938564 9.113646 37 H 8.326329 9.154220 10.513590 11.135854 10.472979 38 H 10.034445 10.646280 12.028670 12.830224 12.335264 39 H 8.100626 8.172252 9.469106 10.584161 10.535698 40 H 5.845257 6.097186 7.445388 8.444302 8.269850 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197836 5.176408 5.237200 4.263605 45 H 3.443741 4.433333 5.668830 6.124742 5.451743 46 H 3.360044 3.611668 4.716546 5.485218 5.324336 47 H 3.995924 4.610998 5.522544 5.912966 5.448127 48 H 2.664142 3.038843 3.795239 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716739 0.000000 33 H 2.932517 4.152789 0.000000 34 H 4.416178 5.389057 5.246790 0.000000 35 H 2.804369 7.004382 4.399139 3.488491 0.000000 36 H 7.763773 9.349371 8.016270 5.250114 5.199814 37 H 9.098914 9.416082 9.050786 5.696603 6.828911 38 H 10.984137 10.352249 10.832847 7.057453 8.936649 39 H 9.376974 8.350250 9.752605 4.963627 8.038003 40 H 7.066958 7.169750 7.724463 2.690526 5.584988 41 H 3.358331 5.064366 5.007883 3.154416 4.414022 42 H 3.376739 6.941934 5.223285 6.904350 5.947250 43 H 2.129389 6.932711 3.785515 6.532424 4.530593 44 H 2.972099 5.153431 2.541035 3.533788 2.451126 45 H 4.130979 4.682544 3.704991 2.395657 3.255613 46 H 4.353293 7.438529 6.392366 2.552605 3.054035 47 H 4.500943 8.579560 6.691693 3.836881 2.508507 48 H 3.199557 7.594923 5.775278 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263490 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304105 4.943526 4.291545 0.000000 40 H 4.768860 4.285824 4.942320 2.465972 0.000000 41 H 8.175722 8.844685 10.138025 7.347797 5.422111 42 H 10.993770 12.213854 13.900890 11.566157 9.465816 43 H 9.610529 11.099368 13.062743 11.485307 9.182120 44 H 5.522497 6.719704 8.685226 7.982801 5.776884 45 H 4.826548 5.503538 7.206802 6.318183 4.271951 46 H 5.799921 6.801976 8.358386 6.287427 3.970992 47 H 5.429654 6.936468 8.818262 7.500032 5.133416 48 H 6.718190 8.072326 9.856942 7.990551 5.625197 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371374 6.436872 6.187920 4.651680 4.332073 47 H 4.720076 6.816394 6.074732 4.766620 4.906487 48 H 3.315713 5.103961 4.705252 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631332184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232807366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3451. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3451. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000040 0.000005778 0.000002261 2 9 0.000002915 0.000004347 0.000002049 3 9 -0.000002834 -0.000002484 -0.000001277 4 8 -0.000001038 -0.000001364 -0.000000698 5 7 0.000004891 -0.000001306 0.000000099 6 7 0.000004704 -0.000003776 -0.000000932 7 7 0.000007547 -0.000003102 -0.000000322 8 7 -0.000001503 0.000001297 0.000000380 9 7 -0.000003688 -0.000007508 -0.000003378 10 6 0.000006257 -0.000004822 -0.000001096 11 6 0.000006476 -0.000000944 0.000000389 12 6 0.000003170 0.000000593 0.000000623 13 6 0.000000202 0.000000733 0.000000392 14 6 -0.000001130 0.000003235 0.000001087 15 6 -0.000004117 0.000003420 0.000000835 16 6 -0.000000818 0.000003188 0.000001243 17 6 -0.000000235 0.000004084 0.000001559 18 6 -0.000001054 0.000001778 0.000000444 19 6 -0.000003127 -0.000006021 -0.000002596 20 6 -0.000001640 -0.000000234 -0.000000308 21 6 -0.000000884 -0.000000003 -0.000000125 22 6 -0.000001461 -0.000001866 -0.000000860 23 6 -0.000002705 -0.000004002 -0.000001921 24 6 -0.000003458 -0.000004225 -0.000002134 25 6 -0.000002972 -0.000002352 -0.000001279 26 6 0.000000181 0.000000813 0.000000406 27 6 -0.000001233 -0.000000920 -0.000000573 28 6 -0.000001429 -0.000000742 -0.000000493 29 6 -0.000000062 0.000000975 0.000000408 30 6 0.000001402 0.000002762 0.000001171 31 6 0.000001363 0.000002732 0.000001165 32 1 0.000006681 -0.000006807 -0.000001855 33 1 0.000006931 0.000000922 0.000001173 34 1 -0.000001377 -0.000001215 -0.000000600 35 1 -0.000000137 0.000004839 0.000001843 36 1 0.000000126 0.000004949 0.000001936 37 1 0.000000176 0.000001585 0.000000650 38 1 -0.000000781 -0.000001717 -0.000000735 39 1 -0.000004471 -0.000005895 -0.000002821 40 1 -0.000003549 -0.000002538 -0.000001390 41 1 -0.000002355 -0.000002321 -0.000001172 42 1 -0.000000222 0.000001029 0.000000393 43 1 0.000002442 0.000004190 0.000001926 44 1 0.000004123 0.000002387 0.000001412 45 1 0.000003181 0.000000081 0.000000407 46 1 -0.000005131 0.000001788 0.000000087 47 1 -0.000005081 0.000005113 0.000001382 48 1 -0.000004319 0.000003545 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007547 RMS 0.000002833 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 0.000000040 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= 7.46D-11 DEPred=-1.92D-12 R=-3.89D+01 Trust test=-3.89D+01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00235 0.00315 0.00366 0.00687 Eigenvalues --- 0.00845 0.01135 0.01348 0.01685 0.01768 Eigenvalues --- 0.01830 0.01889 0.01942 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02242 Eigenvalues --- 0.02252 0.02257 0.02274 0.02278 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02326 0.02561 Eigenvalues --- 0.02601 0.02670 0.03842 0.04700 0.04831 Eigenvalues --- 0.04963 0.05119 0.05381 0.05456 0.05602 Eigenvalues --- 0.05697 0.05957 0.05971 0.06567 0.06938 Eigenvalues --- 0.07566 0.08333 0.08499 0.09608 0.12753 Eigenvalues --- 0.15127 0.15565 0.15775 0.15894 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16020 0.16081 0.16159 0.16420 0.17060 Eigenvalues --- 0.19164 0.19466 0.20625 0.22056 0.22245 Eigenvalues --- 0.22805 0.22900 0.23092 0.23610 0.24016 Eigenvalues --- 0.24206 0.24626 0.24957 0.24999 0.25092 Eigenvalues --- 0.25181 0.25731 0.25845 0.26288 0.26361 Eigenvalues --- 0.29555 0.30058 0.30485 0.31379 0.32585 Eigenvalues --- 0.33681 0.34157 0.34796 0.34954 0.35002 Eigenvalues --- 0.35074 0.35134 0.35359 0.35846 0.35950 Eigenvalues --- 0.35983 0.35994 0.36032 0.36084 0.36187 Eigenvalues --- 0.36406 0.36488 0.36604 0.37161 0.38545 Eigenvalues --- 0.39134 0.40179 0.41326 0.42316 0.42915 Eigenvalues --- 0.43172 0.43833 0.46109 0.46281 0.46869 Eigenvalues --- 0.47192 0.47450 0.47624 0.47957 0.48318 Eigenvalues --- 0.48845 0.49440 0.50397 0.52250 0.52717 Eigenvalues --- 0.53521 0.53902 0.54538 0.55834 0.60185 Eigenvalues --- 0.63646 0.67370 1.28851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.89258992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64990772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.557851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902644 8.103256 6.707124 2 9 0 -1.697532 11.031085 3.033337 3 9 0 2.321354 9.169068 -0.074010 4 8 0 1.177215 8.315187 4.492716 5 7 0 1.079605 11.286776 4.980636 6 7 0 2.365621 11.070300 5.324526 7 7 0 2.158137 13.025393 4.211687 8 7 0 -0.480595 7.326331 6.511788 9 7 0 3.577267 4.015190 12.028433 10 6 0 2.968234 12.140217 4.843142 11 6 0 0.976830 12.448665 4.315900 12 6 0 0.046946 10.313842 5.240966 13 6 0 0.063464 9.133602 4.239662 14 6 0 -1.258231 8.319407 4.395992 15 6 0 -1.262777 7.089761 3.487163 16 6 0 -1.428027 7.895493 5.824428 17 6 0 -2.170566 7.374835 8.072365 18 6 0 -0.877255 7.027804 7.795488 19 6 0 2.820842 4.525255 11.312951 20 6 0 0.069061 6.385241 8.712454 21 6 0 -0.209579 6.270256 10.078500 22 6 0 0.686200 5.659395 10.933962 23 6 0 1.889850 5.153215 10.432475 24 6 0 2.181575 5.265215 9.070355 25 6 0 1.275861 5.875819 8.223220 26 6 0 0.192923 9.629565 2.812042 27 6 0 1.221427 9.171276 1.995191 28 6 0 1.317928 9.627572 0.693809 29 6 0 0.424511 10.533194 0.153493 30 6 0 -0.603794 11.000378 0.960251 31 6 0 -0.697578 10.542483 2.259124 32 1 0 4.029005 12.289511 4.958740 33 1 0 0.036853 12.824733 3.947842 34 1 0 0.991239 7.853602 5.328397 35 1 0 -2.085156 8.975323 4.125437 36 1 0 -2.727386 7.232231 8.982105 37 1 0 -1.127957 6.671651 10.482398 38 1 0 0.464165 5.577193 11.987842 39 1 0 3.111020 4.873002 8.683961 40 1 0 1.495187 5.957289 7.169228 41 1 0 1.937566 8.464182 2.381871 42 1 0 0.535063 10.864587 -0.868049 43 1 0 -1.328193 11.713708 0.596339 44 1 0 -0.907519 10.831558 5.209675 45 1 0 0.199290 9.921135 6.243410 46 1 0 -0.412481 6.452170 3.721722 47 1 0 -2.178408 6.518466 3.627674 48 1 0 -1.197920 7.387597 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849864 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646910 4.215455 4.784679 0.000000 5 N 5.382738 3.401447 5.619258 3.012961 0.000000 6 N 6.202382 4.664793 5.723708 3.113658 1.348688 7 N 7.487733 4.497995 5.767589 4.819464 2.185705 8 N 2.551095 5.225491 7.390489 2.793354 4.523690 9 N 9.328336 12.568135 13.213966 9.002069 10.430039 10 C 7.364692 5.125909 5.781398 4.238090 2.077062 11 C 6.296892 3.287357 5.642235 4.142109 1.342544 12 C 3.966912 2.903663 5.893420 2.414956 1.442483 13 C 3.993467 2.856006 4.868993 1.405091 2.493540 14 C 2.844670 3.066433 5.789323 2.437370 3.822639 15 C 3.752930 3.991116 5.463649 2.909702 5.033105 16 C 1.731130 4.206513 7.104324 2.955823 4.301279 17 C 1.711847 6.243695 9.474178 4.990570 5.951948 18 C 2.538372 6.275125 8.760429 4.097134 5.467315 19 C 8.171537 11.458338 12.307613 7.973750 9.425936 20 C 3.975418 7.546991 9.488122 4.770627 6.242812 21 C 4.688141 8.632139 10.857356 6.107858 7.267440 22 C 6.059572 9.846680 11.669060 6.984552 8.201480 23 C 6.748998 10.107715 11.256087 6.766583 8.246187 24 C 6.283997 9.205341 9.943793 5.591587 7.362020 25 C 4.971914 7.896373 8.987912 4.458352 6.311206 26 C 5.204211 2.363694 3.615463 2.349699 2.869730 27 C 6.352238 3.613440 2.343382 2.640544 3.661739 28 C 7.503114 4.066477 1.344111 4.021672 4.602894 29 C 7.741100 3.611712 2.347469 4.931022 4.929335 30 C 6.834075 2.344119 3.602761 4.781272 4.367992 31 C 5.531441 1.355745 4.055088 3.669419 3.334513 32 H 8.284282 6.171226 6.162938 4.913770 3.115271 33 H 6.208592 2.657364 5.895602 4.683302 2.125866 34 H 4.138302 4.753229 5.717137 0.972631 3.451873 35 H 2.844977 2.359892 6.090174 3.348693 4.011221 36 H 2.442322 7.133002 10.547716 6.047588 6.851589 37 H 4.410408 8.649716 11.382995 6.625052 7.512795 38 H 6.752953 10.705187 12.721595 8.011364 9.059748 39 H 7.106798 9.642287 9.786818 5.758018 7.679698 40 H 4.915245 7.283025 7.966339 3.581131 5.776337 41 H 6.501208 4.497481 2.583700 2.248555 3.931502 42 H 8.765045 4.498112 2.587686 5.970729 5.889132 43 H 7.270210 2.557605 4.499306 5.745326 5.020142 44 H 3.696824 2.323872 6.411460 3.345485 2.051425 45 H 3.625150 3.890307 6.706605 2.569113 2.057797 46 H 4.223697 4.805381 5.409526 2.567567 5.213885 47 H 3.538232 4.576921 6.401251 3.903423 5.931436 48 H 4.648427 3.724790 4.678697 3.272052 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688250 0.000000 9 N 9.807397 12.012461 7.606791 0.000000 10 C 1.318938 1.355924 6.152423 10.863489 0.000000 11 C 2.201354 1.318697 5.760583 11.720450 2.082982 12 C 2.440383 3.587347 3.289150 9.909889 3.468117 13 C 3.198070 4.419782 2.953775 9.960416 4.223933 14 C 4.643479 5.818234 2.463232 10.008121 5.715028 15 C 5.690858 6.889072 3.133071 10.287483 6.726607 16 C 4.972028 6.463543 1.301552 8.865630 6.189323 17 C 6.464060 8.097612 2.300816 7.744370 7.716477 18 C 5.741400 7.617632 1.376351 6.843715 7.045630 19 C 8.882908 11.095922 6.465035 1.159422 9.993388 20 C 6.221095 8.289316 2.455749 5.377766 7.516417 21 C 7.229962 9.255131 3.729635 4.819519 8.483155 22 C 7.972711 10.080353 4.867824 3.501363 9.181875 23 C 7.831308 10.037000 5.070821 2.586418 9.012311 24 C 6.911159 9.155740 4.228666 3.501534 8.108873 25 C 6.047531 8.245437 2.849232 4.820587 7.316539 26 C 3.620623 4.165660 4.409834 11.310033 4.258062 27 C 3.999993 4.543622 5.167238 11.523938 4.469538 28 C 4.962123 4.962520 6.509937 12.848235 5.123852 29 C 5.549412 5.068082 7.178517 13.908215 5.571881 30 C 5.279130 4.722371 6.658331 13.739679 5.397727 31 C 4.365601 4.258222 5.336278 12.502770 4.761101 32 H 2.094545 2.144705 6.883430 10.892613 1.077444 33 H 3.224353 2.147027 6.088842 12.467499 3.140560 34 H 3.498012 5.418129 1.960797 8.143183 4.745424 35 H 5.063217 5.866519 3.314885 10.914362 6.005698 36 H 7.351692 8.954661 3.340567 7.705720 8.582507 37 H 7.626063 9.512638 4.075957 5.620155 8.859188 38 H 8.842484 10.900175 5.825738 3.483232 10.019500 39 H 7.088577 9.347230 4.861776 3.484067 8.220991 40 H 5.504858 7.690556 2.492031 5.631934 6.768245 41 H 3.954023 4.919505 4.919190 10.748875 4.542396 42 H 6.460746 5.753882 8.246988 14.916048 6.337606 43 H 6.034401 5.190930 7.413504 14.629542 6.056115 44 H 3.283845 3.899634 3.763559 10.633514 4.107116 45 H 2.618763 4.195402 2.695789 8.930700 3.814725 46 H 5.622629 7.074985 2.924597 9.531967 6.711237 47 H 6.651820 7.841352 3.442867 10.486512 7.718120 48 H 5.879537 6.795511 4.132784 11.228157 6.760827 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439432 1.547852 0.000000 14 C 4.696029 2.528881 1.560202 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892124 2.503785 1.499655 2.477765 17 C 7.054140 4.644560 4.772186 3.903882 4.682887 18 C 6.703052 4.263540 4.238306 3.656495 4.325984 19 C 10.730309 8.835793 8.880957 8.881371 9.192148 20 C 7.544458 5.242673 5.249703 4.912692 5.438180 21 C 8.531580 6.310161 6.508865 6.131036 6.725068 22 C 9.485642 7.381242 7.567797 7.321307 7.829385 23 C 9.563978 7.548518 7.584859 7.508283 7.869347 24 C 8.698173 6.686517 6.541132 6.558203 6.809153 25 C 7.652377 5.486358 5.286945 5.200040 5.508954 26 C 3.289898 2.527690 1.516852 2.516199 3.004239 27 C 4.023282 3.635920 2.525856 3.555028 3.567906 28 C 4.603744 4.771058 3.793516 4.696174 4.572018 29 C 4.615162 5.106177 4.334281 5.072599 5.081095 30 C 3.981996 4.383984 3.832053 4.406837 4.702390 31 C 3.266114 3.081878 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118823 6.635757 7.563458 33 H 1.077242 2.824330 3.702744 4.709144 5.898404 34 H 4.705313 2.636686 1.919508 2.479208 3.009017 35 H 4.634236 2.753524 2.157468 1.089601 2.153844 36 H 7.918704 5.584744 5.821925 4.936882 5.688564 37 H 8.708026 6.489882 6.815602 6.306854 7.009016 38 H 10.312063 8.254105 8.534804 8.253640 8.805210 39 H 9.001411 7.130604 6.869650 7.025293 7.144986 40 H 7.109721 4.979473 4.552049 4.566372 4.737769 41 H 4.532062 3.894882 2.722456 3.780312 3.654162 42 H 5.438547 6.153181 5.413634 6.115878 6.037335 43 H 4.437165 5.042141 4.676266 5.095442 5.453625 44 H 2.639061 1.086283 2.183297 2.663828 4.134525 45 H 3.272350 1.087347 2.157235 2.846552 4.213220 46 H 6.183947 4.175127 2.772159 2.157894 1.088367 47 H 6.752515 4.686127 3.498494 2.163429 1.088349 48 H 5.818481 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218345 0.000000 21 C 4.714143 3.014986 2.496360 3.708415 1.398908 22 C 5.964682 4.392332 3.763901 2.446753 2.417191 23 C 6.305751 5.195448 4.257306 1.426996 2.791350 24 C 5.521199 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761338 2.479099 3.709100 1.398295 26 C 3.835225 6.192002 5.722690 10.257942 6.734674 27 C 4.828072 7.187827 6.530114 10.533958 7.362850 28 C 6.071541 8.466847 7.874736 11.876807 8.739053 29 C 6.522949 8.911688 8.507787 12.898497 9.517755 30 C 5.829227 8.135202 7.910537 12.682025 9.047037 31 C 4.500167 6.782143 6.560227 11.426202 7.714652 32 H 7.059462 8.501963 7.733310 10.105410 8.039398 33 H 5.474016 7.182324 7.017432 11.440137 8.010594 34 H 2.469949 4.213738 3.203085 7.088033 3.802412 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825403 2.718411 2.721981 4.570541 2.155826 38 H 6.851465 5.050176 4.634599 2.667579 3.396648 39 H 6.157543 5.876084 4.619405 2.667718 3.397234 40 H 3.756368 4.032721 2.677067 4.580231 2.144418 41 H 4.847868 7.102475 6.268465 9.800995 6.920230 42 H 7.580138 9.971449 9.579793 13.920800 10.586205 43 H 6.474693 8.684836 8.601674 13.554856 9.808986 44 H 3.044556 4.662533 4.599553 9.535203 5.743944 45 H 2.631907 3.930005 3.455324 7.854190 4.314590 46 H 2.745157 4.782287 4.140404 8.473142 5.014356 47 H 2.699075 4.526446 4.395805 9.382370 5.560922 48 H 3.427887 5.713583 5.374945 10.150555 6.475038 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015509 9.053792 8.999348 7.884717 6.674145 27 C 8.706525 9.618804 9.369064 8.138621 7.046371 28 C 10.083515 11.000283 10.732594 9.483806 8.412458 29 C 10.820373 11.833888 11.693967 10.504728 9.356090 30 C 10.279686 11.387059 11.407480 10.316209 9.085424 31 C 8.923716 10.050483 10.126335 9.084710 7.825769 32 H 8.967105 9.530795 9.244700 8.346204 7.705328 33 H 8.978132 10.028439 10.214511 9.380100 8.252357 34 H 5.149022 6.027433 5.843903 4.703073 3.517476 35 H 6.802510 8.064230 8.377822 7.511465 6.139640 36 H 2.909782 4.235107 5.267328 5.289125 4.294386 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286232 9.086859 8.704999 7.418137 6.423304 42 H 11.894928 12.899780 12.734090 11.525443 10.396526 43 H 10.990626 12.148207 12.253385 11.212069 9.951450 44 H 6.708058 7.877732 8.206490 7.445235 6.197414 45 H 5.310745 6.356161 6.568053 5.796436 4.630684 46 H 6.362617 7.338392 7.212643 6.061837 4.842124 47 H 6.749153 7.894671 8.044871 7.085399 5.784809 48 H 7.780645 8.868298 8.852760 7.736795 6.467250 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138010 5.136974 5.711873 6.258388 6.254007 33 H 3.394628 4.308574 4.738325 4.449552 3.558708 34 H 3.181728 3.591589 4.973239 5.855000 5.614894 35 H 2.709739 3.938253 4.876728 4.949922 4.039021 36 H 7.234990 8.256511 9.528802 9.938571 9.113656 37 H 8.326364 9.154256 10.513624 11.135885 10.473009 38 H 10.034470 10.646311 12.028701 12.830250 12.335284 39 H 8.100593 8.172231 9.469089 10.584138 10.535667 40 H 5.845217 6.097156 7.445364 8.444275 8.269817 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899035 4.197839 5.176412 5.237204 4.263609 45 H 3.443740 4.433330 5.668827 6.124739 5.451741 46 H 3.360040 3.611662 4.716541 5.485214 5.324333 47 H 3.995923 4.610995 5.522542 5.912965 5.448128 48 H 2.664141 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716696 0.000000 33 H 2.932545 4.152789 0.000000 34 H 4.416177 5.389059 5.246802 0.000000 35 H 2.804369 7.004370 4.399139 3.488492 0.000000 36 H 7.763785 9.349458 8.016289 5.250129 5.199812 37 H 9.098945 9.416231 9.050835 5.696642 6.828915 38 H 10.984157 10.352370 10.832867 7.057482 8.936651 39 H 9.376938 8.350124 9.752505 4.963593 8.037999 40 H 7.066919 7.169625 7.724367 2.690469 5.584984 41 H 3.358331 5.064337 5.007931 3.154419 4.414021 42 H 3.376739 6.941866 5.223331 6.904352 5.947249 43 H 2.129389 6.932652 3.785539 6.532424 4.530594 44 H 2.972102 5.153432 2.541025 3.533780 2.451124 45 H 4.130978 4.682552 3.704983 2.395648 3.255621 46 H 4.353290 7.438519 6.392385 2.552616 3.054035 47 H 4.500944 8.579550 6.691703 3.836888 2.508507 48 H 3.199557 7.594899 5.775299 3.652361 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263471 0.000000 38 H 4.686108 2.449297 0.000000 39 H 6.304113 4.943525 4.291545 0.000000 40 H 4.768870 4.285825 4.942319 2.465971 0.000000 41 H 8.175730 8.844724 10.138061 7.347783 5.422084 42 H 10.993776 12.213885 13.900917 11.566138 9.465792 43 H 9.610538 11.099396 13.062760 11.485273 9.182086 44 H 5.522526 6.719748 8.685240 7.982713 5.776793 45 H 4.826602 5.503612 7.206836 6.318078 4.271834 46 H 5.799906 6.801971 8.358399 6.287499 3.971071 47 H 5.429619 6.936437 8.818254 7.500110 5.133501 48 H 6.718172 8.072320 9.856951 7.990607 5.625251 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246668 4.715722 0.000000 45 H 4.478370 7.181622 6.118491 1.767060 0.000000 46 H 3.371367 6.436868 6.187918 4.651678 4.332078 47 H 4.720072 6.816394 6.074734 4.766618 4.906494 48 H 3.315712 5.103959 4.705251 4.427657 4.777055 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630295464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231770643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000002 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2546 485. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000184 0.000005792 0.000002278 2 9 0.000002916 0.000004381 0.000002039 3 9 -0.000002833 -0.000002466 -0.000001300 4 8 -0.000001105 -0.000001376 -0.000000517 5 7 0.000004612 -0.000001323 0.000000160 6 7 0.000004690 -0.000003765 -0.000000880 7 7 0.000007456 -0.000003211 -0.000000288 8 7 -0.000001484 0.000001317 0.000000255 9 7 -0.000003704 -0.000007513 -0.000003420 10 6 0.000006358 -0.000004716 -0.000001127 11 6 0.000006634 -0.000000953 0.000000248 12 6 0.000003208 0.000000571 0.000000584 13 6 0.000000256 0.000000929 0.000000301 14 6 -0.000001097 0.000003251 0.000001152 15 6 -0.000004146 0.000003423 0.000000869 16 6 -0.000001014 0.000003132 0.000001068 17 6 -0.000000271 0.000004163 0.000001619 18 6 -0.000001164 0.000001675 0.000000565 19 6 -0.000003183 -0.000005988 -0.000002598 20 6 -0.000001639 -0.000000202 -0.000000234 21 6 -0.000000833 -0.000000042 -0.000000093 22 6 -0.000001407 -0.000001812 -0.000000934 23 6 -0.000002719 -0.000004000 -0.000001884 24 6 -0.000003561 -0.000004258 -0.000002130 25 6 -0.000002877 -0.000002408 -0.000001260 26 6 0.000000157 0.000000854 0.000000262 27 6 -0.000001344 -0.000000893 -0.000000426 28 6 -0.000001369 -0.000000805 -0.000000523 29 6 -0.000000091 0.000001036 0.000000370 30 6 0.000001328 0.000002743 0.000001307 31 6 0.000001523 0.000002553 0.000001135 32 1 0.000006680 -0.000006788 -0.000001821 33 1 0.000006975 0.000000883 0.000001189 34 1 -0.000001333 -0.000001147 -0.000000722 35 1 -0.000000109 0.000004811 0.000001875 36 1 0.000000170 0.000004936 0.000001950 37 1 0.000000196 0.000001663 0.000000662 38 1 -0.000000755 -0.000001680 -0.000000738 39 1 -0.000004476 -0.000005942 -0.000002830 40 1 -0.000003570 -0.000002577 -0.000001418 41 1 -0.000002348 -0.000002284 -0.000001159 42 1 -0.000000199 0.000001030 0.000000366 43 1 0.000002421 0.000004201 0.000001915 44 1 0.000004160 0.000002367 0.000001443 45 1 0.000003223 0.000000030 0.000000381 46 1 -0.000005144 0.000001787 0.000000073 47 1 -0.000005075 0.000005110 0.000001379 48 1 -0.000004297 0.000003511 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007513 RMS 0.000002835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000049 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 DE= -5.09D-11 DEPred=-2.56D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00232 0.00284 0.00351 0.00691 Eigenvalues --- 0.00842 0.01131 0.01342 0.01685 0.01764 Eigenvalues --- 0.01829 0.01886 0.01942 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02242 Eigenvalues --- 0.02252 0.02257 0.02274 0.02279 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02326 0.02548 Eigenvalues --- 0.02594 0.02669 0.03827 0.04699 0.04830 Eigenvalues --- 0.04962 0.05119 0.05380 0.05451 0.05600 Eigenvalues --- 0.05696 0.05934 0.05973 0.06558 0.06906 Eigenvalues --- 0.07553 0.08298 0.08483 0.09608 0.12737 Eigenvalues --- 0.15032 0.15528 0.15755 0.15896 0.15982 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16009 Eigenvalues --- 0.16020 0.16080 0.16159 0.16405 0.17070 Eigenvalues --- 0.19168 0.19462 0.20618 0.22056 0.22252 Eigenvalues --- 0.22785 0.22896 0.23092 0.23608 0.24027 Eigenvalues --- 0.24227 0.24629 0.24957 0.24996 0.25098 Eigenvalues --- 0.25185 0.25739 0.25838 0.26259 0.26358 Eigenvalues --- 0.29516 0.30051 0.30464 0.31353 0.32573 Eigenvalues --- 0.33673 0.34178 0.34788 0.34949 0.35000 Eigenvalues --- 0.35068 0.35128 0.35355 0.35844 0.35949 Eigenvalues --- 0.35984 0.35995 0.36032 0.36082 0.36181 Eigenvalues --- 0.36407 0.36488 0.36601 0.37165 0.38544 Eigenvalues --- 0.39137 0.40160 0.41298 0.42326 0.42915 Eigenvalues --- 0.43148 0.43802 0.46109 0.46282 0.46859 Eigenvalues --- 0.47152 0.47427 0.47621 0.47966 0.48302 Eigenvalues --- 0.48846 0.49425 0.50400 0.52246 0.52713 Eigenvalues --- 0.53474 0.53885 0.54531 0.55850 0.60182 Eigenvalues --- 0.63640 0.67432 1.28835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-6.76652597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41077 0.58923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 -0.00000 0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 -0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 0.00000 2.56233 R12 2.49198 -0.00000 -0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 0.00000 2.45958 R14 2.60093 0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 -0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 -0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 -0.00000 0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77038 0.00000 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-0.00000 -0.00000 -3.14048 D97 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 0.00000 0.00537 D101 3.13377 0.00000 -0.00000 -0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 -0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 -0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 -0.00000 0.00000 -0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 -0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.127125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902632 8.103284 6.707134 2 9 0 -1.697545 11.031072 3.033321 3 9 0 2.321370 9.169073 -0.073999 4 8 0 1.177219 8.315205 4.492726 5 7 0 1.079589 11.286787 4.980641 6 7 0 2.365597 11.070324 5.324568 7 7 0 2.158130 13.025398 4.211690 8 7 0 -0.480595 7.326326 6.511785 9 7 0 3.577262 4.015153 12.028412 10 6 0 2.968216 12.140237 4.843181 11 6 0 0.976824 12.448665 4.315884 12 6 0 0.046928 10.313852 5.240962 13 6 0 0.063462 9.133609 4.239663 14 6 0 -1.258228 8.319404 4.395990 15 6 0 -1.262760 7.089753 3.487167 16 6 0 -1.428025 7.895495 5.824428 17 6 0 -2.170553 7.374863 8.072375 18 6 0 -0.877250 7.027813 7.795490 19 6 0 2.820839 4.525227 11.312935 20 6 0 0.069064 6.385242 8.712452 21 6 0 -0.209555 6.270289 10.078505 22 6 0 0.686221 5.659418 10.933962 23 6 0 1.889849 5.153198 10.432464 24 6 0 2.181555 5.265166 9.070337 25 6 0 1.275843 5.875780 8.223206 26 6 0 0.192922 9.629566 2.812041 27 6 0 1.221433 9.171282 1.995197 28 6 0 1.317937 9.627572 0.693813 29 6 0 0.424514 10.533184 0.153489 30 6 0 -0.603798 11.000364 0.960239 31 6 0 -0.697584 10.542475 2.259115 32 1 0 4.028983 12.289539 4.958803 33 1 0 0.036854 12.824720 3.947796 34 1 0 0.991240 7.853615 5.328404 35 1 0 -2.085157 8.975312 4.125430 36 1 0 -2.727369 7.232271 8.982119 37 1 0 -1.127916 6.671716 10.482410 38 1 0 0.464202 5.577242 11.987847 39 1 0 3.110983 4.872921 8.683935 40 1 0 1.495154 5.957226 7.169209 41 1 0 1.937577 8.464197 2.381884 42 1 0 0.535068 10.864573 -0.868054 43 1 0 -1.328202 11.713685 0.596321 44 1 0 -0.907538 10.831564 5.209661 45 1 0 0.199265 9.921148 6.243409 46 1 0 -0.412461 6.452170 3.721734 47 1 0 -2.178388 6.518453 3.627676 48 1 0 -1.197900 7.387585 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849854 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646902 4.215455 4.784679 0.000000 5 N 5.382709 3.401458 5.619264 3.012954 0.000000 6 N 6.202343 4.664813 5.723744 3.113662 1.348688 7 N 7.487707 4.498012 5.767584 4.819449 2.185705 8 N 2.551095 5.225498 7.390486 2.793355 4.523696 9 N 9.328336 12.568149 13.213952 9.002068 10.430058 10 C 7.364657 5.125930 5.781426 4.238085 2.077062 11 C 6.296872 3.287367 5.642216 4.142092 1.342544 12 C 3.966885 2.903665 5.893422 2.414954 1.442483 13 C 3.993456 2.856006 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789323 2.437371 3.822639 15 C 3.752946 3.991116 5.463649 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955822 4.301274 17 C 1.711847 6.243690 9.474174 4.990562 5.951923 18 C 2.538372 6.275128 8.760424 4.097130 5.467307 19 C 8.171537 11.458351 12.307601 7.973748 9.425952 20 C 3.975418 7.546998 9.488115 4.770624 6.242813 21 C 4.688142 8.632137 10.857342 6.107843 7.267418 22 C 6.059573 9.846681 11.669044 6.984540 8.201466 23 C 6.748998 10.107726 11.256075 6.766581 8.246199 24 C 6.283996 9.205360 9.943788 5.591597 7.362055 25 C 4.971912 7.896391 8.987910 4.458364 6.311239 26 C 5.204204 2.363694 3.615463 2.349699 2.869736 27 C 6.352235 3.613440 2.343382 2.640544 3.661742 28 C 7.503112 4.066477 1.344111 4.021673 4.602901 29 C 7.741097 3.611712 2.347469 4.931022 4.929345 30 C 6.834070 2.344118 3.602760 4.781272 4.368005 31 C 5.531434 1.355745 4.055088 3.669419 3.334524 32 H 8.284243 6.171251 6.162983 4.913769 3.115271 33 H 6.208582 2.657363 5.895559 4.683280 2.125866 34 H 4.138293 4.753231 5.717135 0.972631 3.451871 35 H 2.844977 2.359893 6.090175 3.348693 4.011224 36 H 2.442323 7.132996 10.547713 6.047578 6.851558 37 H 4.410410 8.649705 11.382976 6.625030 7.512750 38 H 6.752955 10.705184 12.721575 8.011347 9.059721 39 H 7.106796 9.642313 9.786818 5.758037 7.679754 40 H 4.915241 7.283049 7.966345 3.581160 5.776395 41 H 6.501206 4.497481 2.583700 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889143 43 H 7.270204 2.557605 4.499306 5.745326 5.020156 44 H 3.696801 2.323870 6.411458 3.345485 2.051426 45 H 3.625112 3.890307 6.706609 2.569113 2.057796 46 H 4.223711 4.805382 5.409527 2.567569 5.213884 47 H 3.538259 4.576921 6.401251 3.903425 5.931437 48 H 4.648442 3.724791 4.678697 3.272053 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688253 0.000000 9 N 9.807401 12.012477 7.606790 0.000000 10 C 1.318938 1.355924 6.152421 10.863493 0.000000 11 C 2.201354 1.318697 5.760591 11.720473 2.082982 12 C 2.440382 3.587346 3.289161 9.909911 3.468117 13 C 3.198080 4.419778 2.953779 9.960421 4.223937 14 C 4.643483 5.818234 2.463231 10.008117 5.715031 15 C 5.690867 6.889071 3.133060 10.287461 6.726613 16 C 4.972019 6.463538 1.301552 8.865629 6.189315 17 C 6.464019 8.097588 2.300816 7.744370 7.716440 18 C 5.741377 7.617623 1.376351 6.843714 7.045610 19 C 8.882909 11.095934 6.465033 1.159422 9.993388 20 C 6.221079 8.289314 2.455748 5.377766 7.516403 21 C 7.229915 9.255104 3.729634 4.819519 8.483110 22 C 7.972673 10.080333 4.867822 3.501363 9.181837 23 C 7.831304 10.037008 5.070820 2.586418 9.012307 24 C 6.911189 9.155774 4.228666 3.501534 8.108902 25 C 6.047559 8.245467 2.849232 4.820586 7.316565 26 C 3.620648 4.165661 4.409835 11.310035 4.258081 27 C 4.000023 4.543616 5.167237 11.523932 4.469558 28 C 4.962158 4.962520 6.509935 12.848227 5.123881 29 C 5.549449 5.068092 7.178516 13.908212 5.571917 30 C 5.279164 4.722387 6.658333 13.739683 5.397762 31 C 4.365628 4.258234 5.336282 12.502776 4.761127 32 H 2.094545 2.144705 6.883425 10.892607 1.077444 33 H 3.224353 2.147027 6.088853 12.467531 3.140560 34 H 3.498013 5.418120 1.960797 8.143182 4.745420 35 H 5.063223 5.866525 3.314886 10.914362 6.005706 36 H 7.351642 8.954631 3.340567 7.705720 8.582461 37 H 7.625990 9.512586 4.075954 5.620156 8.859116 38 H 8.842429 10.900140 5.825735 3.483232 10.019444 39 H 7.088635 9.347287 4.861776 3.484066 8.221049 40 H 5.504920 7.690611 2.492032 5.631934 6.768304 41 H 3.954048 4.919491 4.919187 10.748864 4.542408 42 H 6.460785 5.753894 8.246987 14.916044 6.337644 43 H 6.034433 5.190953 7.413506 14.629549 6.056152 44 H 3.283843 3.899637 3.763575 10.633544 4.107116 45 H 2.618754 4.195402 2.695800 8.930728 3.814720 46 H 5.622636 7.074979 2.924582 9.531938 6.711239 47 H 6.651826 7.841352 3.442854 10.486486 7.718125 48 H 5.879552 6.795511 4.132774 11.228133 6.760839 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896908 2.549992 1.529058 0.000000 16 C 5.365665 2.892122 2.503784 1.499654 2.477765 17 C 7.054125 4.644543 4.772179 3.903883 4.682895 18 C 6.703051 4.263540 4.238304 3.656494 4.325980 19 C 10.730330 8.835813 8.880961 8.881367 9.192127 20 C 7.544464 5.242681 5.249704 4.912690 5.438170 21 C 8.531567 6.310151 6.508856 6.131032 6.725065 22 C 9.485635 7.381239 7.567791 7.321303 7.829376 23 C 9.563995 7.548536 7.584863 7.508280 7.869329 24 C 8.698210 6.686552 6.541145 6.558201 6.809127 25 C 7.652412 5.486392 5.286959 5.200038 5.508930 26 C 3.289888 2.527690 1.516852 2.516199 3.004240 27 C 4.023264 3.635921 2.525856 3.555028 3.567906 28 C 4.603729 4.771059 3.793516 4.696174 4.572018 29 C 4.615154 5.106179 4.334281 5.072599 5.081095 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266114 3.081879 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118830 6.635762 7.563467 33 H 1.077242 2.824330 3.702728 4.709139 5.898391 34 H 4.705304 2.636690 1.919508 2.479206 3.009012 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918685 5.584722 5.821916 4.936883 5.688575 37 H 8.707991 6.489853 6.815584 6.306850 7.009020 38 H 10.312045 8.254093 8.534793 8.253636 8.805206 39 H 9.001466 7.130653 6.869672 7.025291 7.144954 40 H 7.109775 4.979526 4.552075 4.566370 4.737736 41 H 4.532040 3.894882 2.722456 3.780313 3.654163 42 H 5.438539 6.153183 5.413634 6.115878 6.037335 43 H 4.437171 5.042143 4.676266 5.095442 5.453625 44 H 2.639066 1.086283 2.183298 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846547 4.213215 46 H 6.183937 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191996 5.722688 10.257944 6.734673 27 C 4.828071 7.187822 6.530110 10.533953 7.362845 28 C 6.071541 8.466844 7.874733 11.876800 8.739048 29 C 6.522948 8.911685 8.507785 12.898494 9.517753 30 C 5.829227 8.135198 7.910537 12.682028 9.047038 31 C 4.500167 6.782138 6.560227 11.426207 7.714654 32 H 7.059452 8.501919 7.733284 10.105401 8.039375 33 H 5.474018 7.182321 7.017440 11.440167 8.010609 34 H 2.469947 4.213730 3.203080 7.088033 3.802408 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032717 2.677066 4.580232 2.144417 41 H 4.847867 7.102470 6.268460 9.800985 6.920223 42 H 7.580137 9.971447 9.579790 13.920796 10.586202 43 H 6.474692 8.684833 8.601674 13.554862 9.808988 44 H 3.044560 4.662523 4.599560 9.535230 5.743960 45 H 2.631898 3.929977 3.455319 7.854215 4.314598 46 H 2.745156 4.782293 4.140397 8.473114 5.014341 47 H 2.699076 4.526461 4.395803 9.382346 5.560911 48 H 3.427887 5.713590 5.374941 10.150533 6.475027 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015499 9.053785 8.999349 7.884727 6.674155 27 C 8.706512 9.618792 9.369058 8.138623 7.046375 28 C 10.083503 11.000271 10.732588 9.483807 8.412460 29 C 10.820364 11.833879 11.693964 10.504732 9.356095 30 C 10.279679 11.387054 11.407483 10.316219 9.085434 31 C 8.923710 10.050479 10.126339 9.084722 7.825781 32 H 8.967047 9.530744 9.244686 8.346228 7.705350 33 H 8.978133 10.028447 10.214537 9.380140 8.252394 34 H 5.149009 6.027422 5.843901 4.703083 3.517487 35 H 6.802510 8.064230 8.377823 7.511466 6.139642 36 H 2.909786 4.235109 5.267328 5.289122 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286217 9.086843 8.704989 7.418135 6.423305 42 H 11.894918 12.899770 12.734086 11.525446 10.396530 43 H 10.990621 12.148204 12.253390 11.212080 9.951461 44 H 6.708059 7.877739 8.206514 7.445274 6.197451 45 H 5.310731 6.356159 6.568074 5.796479 4.630726 46 H 6.362609 7.338378 7.212618 6.061803 4.842092 47 H 6.749154 7.894665 8.044850 7.085364 5.784777 48 H 7.780640 8.868288 8.852742 7.736770 6.467227 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138035 5.137005 5.711916 6.258437 6.254051 33 H 3.394600 4.308536 4.738284 4.449516 3.558681 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234984 8.256506 9.528798 9.938567 9.113651 37 H 8.326347 9.154237 10.513606 11.135870 10.472995 38 H 10.034458 10.646295 12.028685 12.830237 12.335275 39 H 8.100610 8.172241 9.469095 10.584149 10.535683 40 H 5.845237 6.097170 7.445375 8.444288 8.269833 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197837 5.176410 5.237201 4.263606 45 H 3.443740 4.433332 5.668830 6.124742 5.451743 46 H 3.360041 3.611664 4.716542 5.485215 5.324334 47 H 3.995923 4.610996 5.522542 5.912964 5.448126 48 H 2.664141 3.038841 3.795237 4.214879 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716729 0.000000 33 H 2.932523 4.152789 0.000000 34 H 4.416178 5.389055 5.246791 0.000000 35 H 2.804369 7.004379 4.399140 3.488491 0.000000 36 H 7.763779 9.349403 8.016285 5.250120 5.199814 37 H 9.098931 9.416145 9.050819 5.696621 6.828914 38 H 10.984149 10.352297 10.832866 7.057467 8.936651 39 H 9.376957 8.350182 9.752558 4.963611 8.038000 40 H 7.066939 7.169684 7.724417 2.690499 5.584985 41 H 3.358331 5.064360 5.007894 3.154417 4.414021 42 H 3.376739 6.941919 5.223295 6.904350 5.947249 43 H 2.129389 6.932697 3.785520 6.532424 4.530594 44 H 2.972100 5.153432 2.541033 3.533785 2.451126 45 H 4.130979 4.682545 3.704990 2.395653 3.255615 46 H 4.353291 7.438525 6.392370 2.552609 3.054035 47 H 4.500944 8.579557 6.691695 3.836883 2.508507 48 H 3.199556 7.594917 5.775282 3.652355 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175725 8.844703 10.138041 7.347788 5.422096 42 H 10.993773 12.213870 13.900903 11.566146 9.465803 43 H 9.610534 11.099384 13.062753 11.485291 9.182103 44 H 5.522512 6.719731 8.685239 7.982763 5.776844 45 H 4.826570 5.503576 7.206822 6.318138 4.271898 46 H 5.799914 6.801972 8.358389 6.287458 3.971026 47 H 5.429638 6.936451 8.818255 7.500065 5.133453 48 H 6.718182 8.072322 9.856944 7.990575 5.625220 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657836 6.246666 4.715719 0.000000 45 H 4.478372 7.181625 6.118493 1.767061 0.000000 46 H 3.371370 6.436869 6.187918 4.651680 4.332074 47 H 4.720073 6.816393 6.074732 4.766620 4.906489 48 H 3.315712 5.103959 4.705250 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629939119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231414319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3327 2859. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 457. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000126 0.000005775 0.000002267 2 9 0.000002918 0.000004345 0.000002041 3 9 -0.000002840 -0.000002472 -0.000001279 4 8 -0.000001104 -0.000001340 -0.000000651 5 7 0.000004912 -0.000001267 0.000000083 6 7 0.000004662 -0.000003768 -0.000000952 7 7 0.000007462 -0.000003122 -0.000000325 8 7 -0.000001463 0.000001304 0.000000309 9 7 -0.000003683 -0.000007505 -0.000003372 10 6 0.000006310 -0.000004865 -0.000001066 11 6 0.000006510 -0.000000896 0.000000402 12 6 0.000003218 0.000000597 0.000000611 13 6 0.000000267 0.000000685 0.000000333 14 6 -0.000001177 0.000003224 0.000001118 15 6 -0.000004122 0.000003447 0.000000856 16 6 -0.000000897 0.000003198 0.000001145 17 6 -0.000000328 0.000004119 0.000001570 18 6 -0.000001079 0.000001762 0.000000488 19 6 -0.000003225 -0.000005967 -0.000002684 20 6 -0.000001619 -0.000000245 -0.000000243 21 6 -0.000000894 -0.000000005 -0.000000102 22 6 -0.000001376 -0.000001884 -0.000000896 23 6 -0.000002668 -0.000004025 -0.000001899 24 6 -0.000003472 -0.000004258 -0.000002040 25 6 -0.000002929 -0.000002373 -0.000001285 26 6 0.000000177 0.000000832 0.000000358 27 6 -0.000001277 -0.000000900 -0.000000531 28 6 -0.000001347 -0.000000817 -0.000000463 29 6 -0.000000105 0.000001023 0.000000384 30 6 0.000001370 0.000002770 0.000001195 31 6 0.000001399 0.000002688 0.000001201 32 1 0.000006690 -0.000006793 -0.000001850 33 1 0.000006937 0.000000889 0.000001174 34 1 -0.000001353 -0.000001197 -0.000000630 35 1 -0.000000121 0.000004830 0.000001853 36 1 0.000000145 0.000004940 0.000001937 37 1 0.000000187 0.000001618 0.000000648 38 1 -0.000000775 -0.000001698 -0.000000736 39 1 -0.000004492 -0.000005905 -0.000002823 40 1 -0.000003565 -0.000002546 -0.000001412 41 1 -0.000002356 -0.000002308 -0.000001174 42 1 -0.000000213 0.000001034 0.000000370 43 1 0.000002441 0.000004189 0.000001925 44 1 0.000004091 0.000002395 0.000001407 45 1 0.000003180 0.000000069 0.000000424 46 1 -0.000005128 0.000001775 0.000000083 47 1 -0.000005080 0.000005108 0.000001377 48 1 -0.000004315 0.000003540 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007505 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000015 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= 3.09D-11 DEPred=-3.13D-11 R=-9.89D-01 Trust test=-9.89D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00173 0.00235 0.00308 0.00353 0.00690 Eigenvalues --- 0.00843 0.01134 0.01342 0.01686 0.01767 Eigenvalues --- 0.01830 0.01890 0.01943 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02242 Eigenvalues --- 0.02252 0.02257 0.02274 0.02279 0.02282 Eigenvalues --- 0.02297 0.02313 0.02316 0.02326 0.02559 Eigenvalues --- 0.02601 0.02673 0.03847 0.04702 0.04830 Eigenvalues --- 0.04963 0.05120 0.05380 0.05456 0.05601 Eigenvalues --- 0.05697 0.05956 0.05977 0.06565 0.06951 Eigenvalues --- 0.07564 0.08339 0.08497 0.09613 0.12756 Eigenvalues --- 0.15101 0.15564 0.15786 0.15895 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16081 0.16160 0.16429 0.17072 Eigenvalues --- 0.19178 0.19468 0.20607 0.22056 0.22247 Eigenvalues --- 0.22816 0.22901 0.23095 0.23611 0.24022 Eigenvalues --- 0.24223 0.24625 0.24957 0.24998 0.25090 Eigenvalues --- 0.25187 0.25737 0.25856 0.26307 0.26373 Eigenvalues --- 0.29564 0.30056 0.30483 0.31378 0.32591 Eigenvalues --- 0.33685 0.34160 0.34801 0.34954 0.35004 Eigenvalues --- 0.35074 0.35133 0.35362 0.35847 0.35950 Eigenvalues --- 0.35985 0.35994 0.36032 0.36086 0.36189 Eigenvalues --- 0.36407 0.36488 0.36604 0.37160 0.38539 Eigenvalues --- 0.39140 0.40186 0.41309 0.42319 0.42917 Eigenvalues --- 0.43174 0.43822 0.46111 0.46278 0.46876 Eigenvalues --- 0.47189 0.47449 0.47624 0.47960 0.48314 Eigenvalues --- 0.48844 0.49460 0.50420 0.52238 0.52737 Eigenvalues --- 0.53519 0.53888 0.54536 0.55832 0.60185 Eigenvalues --- 0.63647 0.67352 1.28869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.89419219D-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= 1.73275090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 -0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24438 0.00000 0.00000 -0.00000 -0.00000 1.24438 D6 -0.85038 -0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93370 -0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 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0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.726428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902639 8.103269 6.707128 2 9 0 -1.697537 11.031079 3.033331 3 9 0 2.321362 9.169072 -0.074005 4 8 0 1.177217 8.315192 4.492719 5 7 0 1.079598 11.286779 4.980638 6 7 0 2.365611 11.070309 5.324541 7 7 0 2.158130 13.025396 4.211690 8 7 0 -0.480596 7.326327 6.511786 9 7 0 3.577265 4.015177 12.028425 10 6 0 2.968225 12.140226 4.843157 11 6 0 0.976825 12.448665 4.315897 12 6 0 0.046939 10.313843 5.240965 13 6 0 0.063463 9.133603 4.239662 14 6 0 -1.258230 8.319404 4.395990 15 6 0 -1.262769 7.089756 3.487164 16 6 0 -1.428027 7.895492 5.824427 17 6 0 -2.170560 7.374848 8.072369 18 6 0 -0.877253 7.027807 7.795488 19 6 0 2.820841 4.525245 11.312944 20 6 0 0.069062 6.385241 8.712453 21 6 0 -0.209567 6.270274 10.078503 22 6 0 0.686211 5.659409 10.933962 23 6 0 1.889849 5.153209 10.432470 24 6 0 2.181565 5.265191 9.070347 25 6 0 1.275852 5.875799 8.223213 26 6 0 0.192923 9.629565 2.812041 27 6 0 1.221430 9.171279 1.995193 28 6 0 1.317933 9.627574 0.693811 29 6 0 0.424514 10.533192 0.153492 30 6 0 -0.603795 11.000374 0.960247 31 6 0 -0.697580 10.542480 2.259121 32 1 0 4.028994 12.289523 4.958763 33 1 0 0.036849 12.824728 3.947829 34 1 0 0.991239 7.853605 5.328398 35 1 0 -2.085156 8.975317 4.125432 36 1 0 -2.727378 7.232251 8.982111 37 1 0 -1.127937 6.671686 10.482404 38 1 0 0.464184 5.577222 11.987845 39 1 0 3.111001 4.872962 8.683949 40 1 0 1.495170 5.957256 7.169219 41 1 0 1.937571 8.464188 2.381876 42 1 0 0.535067 10.864585 -0.868050 43 1 0 -1.328196 11.713701 0.596333 44 1 0 -0.907527 10.831557 5.209672 45 1 0 0.199281 9.921137 6.243410 46 1 0 -0.412473 6.452168 3.721727 47 1 0 -2.178400 6.518460 3.627673 48 1 0 -1.197909 7.387591 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849858 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646906 4.215455 4.784679 0.000000 5 N 5.382723 3.401450 5.619260 3.012959 0.000000 6 N 6.202365 4.664799 5.723719 3.113659 1.348688 7 N 7.487719 4.497999 5.767588 4.819460 2.185704 8 N 2.551095 5.225493 7.390489 2.793354 4.523693 9 N 9.328336 12.568140 13.213961 9.002068 10.430045 10 C 7.364676 5.125915 5.781407 4.238089 2.077062 11 C 6.296880 3.287360 5.642229 4.142104 1.342544 12 C 3.966898 2.903664 5.893421 2.414955 1.442483 13 C 3.993462 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752938 3.991117 5.463651 2.909703 5.033106 16 C 1.731130 4.206513 7.104324 2.955823 4.301277 17 C 1.711847 6.243691 9.474177 4.990566 5.951935 18 C 2.538372 6.275125 8.760427 4.097132 5.467311 19 C 8.171537 11.458342 12.307609 7.973749 9.425941 20 C 3.975418 7.546993 9.488120 4.770625 6.242811 21 C 4.688142 8.632135 10.857350 6.107850 7.267426 22 C 6.059573 9.846678 11.669053 6.984546 8.201470 23 C 6.748998 10.107718 11.256083 6.766582 8.246191 24 C 6.283997 9.205349 9.943793 5.591592 7.362036 25 C 4.971913 7.896381 8.987913 4.458358 6.311221 26 C 5.204208 2.363694 3.615463 2.349699 2.869732 27 C 6.352237 3.613441 2.343382 2.640544 3.661740 28 C 7.503113 4.066477 1.344111 4.021673 4.602896 29 C 7.741099 3.611712 2.347469 4.931022 4.929338 30 C 6.834072 2.344119 3.602761 4.781272 4.367996 31 C 5.531437 1.355745 4.055088 3.669419 3.334516 32 H 8.284265 6.171234 6.162952 4.913770 3.115271 33 H 6.208582 2.657363 5.895589 4.683295 2.125866 34 H 4.138298 4.753230 5.717136 0.972631 3.451873 35 H 2.844977 2.359893 6.090174 3.348693 4.011222 36 H 2.442323 7.132998 10.547715 6.047583 6.851573 37 H 4.410409 8.649707 11.382986 6.625041 7.512770 38 H 6.752954 10.705182 12.721586 8.011355 9.059731 39 H 7.106797 9.642299 9.786821 5.758027 7.679724 40 H 4.915243 7.283037 7.966345 3.581146 5.776366 41 H 6.501207 4.497481 2.583700 2.248555 3.931502 42 H 8.765044 4.498112 2.587686 5.970729 5.889135 43 H 7.270206 2.557605 4.499306 5.745326 5.020146 44 H 3.696810 2.323872 6.411460 3.345485 2.051426 45 H 3.625133 3.890308 6.706606 2.569112 2.057796 46 H 4.223704 4.805383 5.409530 2.567568 5.213885 47 H 3.538246 4.576921 6.401252 3.903424 5.931436 48 H 4.648435 3.724792 4.678697 3.272052 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688252 0.000000 9 N 9.807398 12.012466 7.606790 0.000000 10 C 1.318938 1.355924 6.152423 10.863491 0.000000 11 C 2.201354 1.318697 5.760586 11.720457 2.082982 12 C 2.440383 3.587346 3.289154 9.909895 3.468117 13 C 3.198073 4.419781 2.953776 9.960418 4.223935 14 C 4.643480 5.818234 2.463231 10.008119 5.715029 15 C 5.690861 6.889072 3.133065 10.287474 6.726609 16 C 4.972025 6.463540 1.301552 8.865630 6.189320 17 C 6.464042 8.097598 2.300816 7.744370 7.716460 18 C 5.741391 7.617627 1.376351 6.843715 7.045622 19 C 8.882909 11.095926 6.465034 1.159422 9.993388 20 C 6.221088 8.289314 2.455748 5.377766 7.516411 21 C 7.229940 9.255115 3.729634 4.819519 8.483133 22 C 7.972693 10.080340 4.867823 3.501363 9.181856 23 C 7.831307 10.037002 5.070821 2.586418 9.012310 24 C 6.911175 9.155757 4.228666 3.501534 8.108889 25 C 6.047546 8.245452 2.849232 4.820586 7.316554 26 C 3.620631 4.165661 4.409835 11.310033 4.258068 27 C 4.000002 4.543620 5.167238 11.523935 4.469545 28 C 4.962134 4.962520 6.509937 12.848232 5.123861 29 C 5.549423 5.068085 7.178517 13.908213 5.571892 30 C 5.279140 4.722375 6.658332 13.739680 5.397738 31 C 4.365609 4.258225 5.336280 12.502771 4.761109 32 H 2.094545 2.144705 6.883430 10.892612 1.077444 33 H 3.224353 2.147027 6.088845 12.467508 3.140560 34 H 3.498013 5.418127 1.960797 8.143182 4.745424 35 H 5.063219 5.866521 3.314885 10.914362 6.005701 36 H 7.351670 8.954644 3.340567 7.705720 8.582485 37 H 7.626029 9.512608 4.075955 5.620156 8.859152 38 H 8.842458 10.900153 5.825737 3.483232 10.019472 39 H 7.088606 9.347259 4.861776 3.484066 8.221022 40 H 5.504890 7.690585 2.492032 5.631934 6.768277 41 H 3.954031 4.919501 4.919189 10.748870 4.542400 42 H 6.460758 5.753885 8.246988 14.916046 6.337617 43 H 6.034410 5.190936 7.413505 14.629543 6.056126 44 H 3.283844 3.899635 3.763564 10.633523 4.107116 45 H 2.618760 4.195402 2.695793 8.930708 3.814723 46 H 5.622632 7.074984 2.924589 9.531955 6.711239 47 H 6.651822 7.841352 3.442862 10.486503 7.718122 48 H 5.879542 6.795511 4.132779 11.228147 6.760831 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439430 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866898 3.896908 2.549992 1.529058 0.000000 16 C 5.365665 2.892123 2.503785 1.499654 2.477765 17 C 7.054129 4.644550 4.772182 3.903882 4.682891 18 C 6.703049 4.263538 4.238304 3.656495 4.325982 19 C 10.730315 8.835799 8.880958 8.881369 9.192140 20 C 7.544458 5.242674 5.249703 4.912692 5.438176 21 C 8.531569 6.310152 6.508860 6.131034 6.725068 22 C 9.485634 7.381236 7.567793 7.321305 7.829382 23 C 9.563983 7.548523 7.584860 7.508281 7.869340 24 C 8.698190 6.686531 6.541138 6.558202 6.809142 25 C 7.652393 5.486372 5.286951 5.200040 5.508943 26 C 3.289895 2.527690 1.516852 2.516199 3.004240 27 C 4.023277 3.635920 2.525856 3.555029 3.567907 28 C 4.603739 4.771058 3.793516 4.696174 4.572020 29 C 4.615159 5.106178 4.334281 5.072600 5.081096 30 C 3.981996 4.383985 3.832053 4.406837 4.702392 31 C 3.266114 3.081878 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118825 6.635759 7.563461 33 H 1.077242 2.824330 3.702739 4.709142 5.898400 34 H 4.705311 2.636688 1.919508 2.479207 3.009014 35 H 4.634237 2.753524 2.157469 1.089601 2.153844 36 H 7.918690 5.584731 5.821921 4.936882 5.688570 37 H 8.708003 6.489863 6.815592 6.306852 7.009019 38 H 10.312048 8.254095 8.534797 8.253638 8.805210 39 H 9.001438 7.130625 6.869661 7.025293 7.144972 40 H 7.109749 4.979497 4.552062 4.566372 4.737754 41 H 4.532056 3.894882 2.722456 3.780313 3.654163 42 H 5.438544 6.153181 5.413634 6.115879 6.037337 43 H 4.437166 5.042142 4.676266 5.095443 5.453627 44 H 2.639063 1.086283 2.183298 2.663829 4.134526 45 H 3.272351 1.087347 2.157234 2.846550 4.213218 46 H 6.183945 4.175127 2.772160 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088348 48 H 5.818480 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714143 3.014987 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195448 4.257306 1.426996 2.791349 24 C 5.521199 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191999 5.722688 10.257942 6.734673 27 C 4.828072 7.187825 6.530112 10.533956 7.362848 28 C 6.071542 8.466846 7.874735 11.876805 8.739051 29 C 6.522949 8.911687 8.507786 12.898495 9.517754 30 C 5.829227 8.135200 7.910537 12.682025 9.047037 31 C 4.500167 6.782140 6.560226 11.426203 7.714652 32 H 7.059459 8.501944 7.733300 10.105408 8.039390 33 H 5.474015 7.182317 7.017432 11.440146 8.010597 34 H 2.469948 4.213735 3.203083 7.088033 3.802410 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718412 2.721980 4.570542 2.155825 38 H 6.851465 5.050177 4.634599 2.667579 3.396648 39 H 6.157543 5.876084 4.619404 2.667718 3.397234 40 H 3.756368 4.032719 2.677067 4.580232 2.144418 41 H 4.847868 7.102473 6.268463 9.800991 6.920228 42 H 7.580138 9.971448 9.579792 13.920798 10.586204 43 H 6.474692 8.684834 8.601673 13.554857 9.808986 44 H 3.044556 4.662524 4.599552 9.535210 5.743947 45 H 2.631903 3.929991 3.455319 7.854197 4.314590 46 H 2.745156 4.782290 4.140400 8.473130 5.014349 47 H 2.699075 4.526455 4.395806 9.382362 5.560919 48 H 3.427887 5.713587 5.374944 10.150545 6.475033 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015503 9.053787 8.999348 7.884722 6.674150 27 C 8.706519 9.618798 9.369062 8.138623 7.046374 28 C 10.083509 11.000277 10.732591 9.483807 8.412460 29 C 10.820368 11.833883 11.693965 10.504731 9.356094 30 C 10.279681 11.387055 11.407481 10.316214 9.085429 31 C 8.923712 10.050479 10.126336 9.084715 7.825774 32 H 8.967078 9.530772 9.244695 8.346219 7.705342 33 H 8.978126 10.028436 10.214518 9.380117 8.252373 34 H 5.149016 6.027427 5.843902 4.703078 3.517481 35 H 6.802509 8.064229 8.377822 7.511466 6.139641 36 H 2.909784 4.235108 5.267328 5.289123 4.294384 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286225 9.086852 8.704995 7.418138 6.423306 42 H 11.894923 12.899775 12.734088 11.525446 10.396529 43 H 10.990621 12.148204 12.253386 11.212074 9.951455 44 H 6.708053 7.877729 8.206496 7.445249 6.197429 45 H 5.310734 6.356155 6.568058 5.796452 4.630701 46 H 6.362614 7.338386 7.212632 6.061822 4.842109 47 H 6.749156 7.894671 8.044864 7.085385 5.784796 48 H 7.780644 8.868294 8.852752 7.736784 6.467239 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138019 5.136985 5.711886 6.258403 6.254020 33 H 3.394619 4.308562 4.738312 4.449541 3.558699 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234987 8.256509 9.528800 9.938569 9.113653 37 H 8.326354 9.154246 10.513615 11.135876 10.473000 38 H 10.034463 10.646303 12.028693 12.830243 12.335278 39 H 8.100602 8.172237 9.469094 10.584145 10.535676 40 H 5.845228 6.097164 7.445371 8.444283 8.269826 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899035 4.197839 5.176412 5.237204 4.263609 45 H 3.443740 4.433330 5.668828 6.124740 5.451742 46 H 3.360042 3.611665 4.716544 5.485217 5.324336 47 H 3.995924 4.610996 5.522543 5.912966 5.448128 48 H 2.664141 3.038842 3.795238 4.214881 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716707 0.000000 33 H 2.932538 4.152789 0.000000 34 H 4.416178 5.389059 5.246799 0.000000 35 H 2.804369 7.004373 4.399138 3.488492 0.000000 36 H 7.763781 9.349433 8.016280 5.250125 5.199813 37 H 9.098936 9.416190 9.050819 5.696631 6.828914 38 H 10.984150 10.352336 10.832858 7.057474 8.936651 39 H 9.376948 8.350156 9.752529 4.963602 8.038000 40 H 7.066929 7.169658 7.724391 2.690484 5.584985 41 H 3.358331 5.064345 5.007920 3.154418 4.414021 42 H 3.376739 6.941882 5.223320 6.904351 5.947249 43 H 2.129389 6.932666 3.785532 6.532424 4.530594 44 H 2.972102 5.153432 2.541028 3.533781 2.451125 45 H 4.130979 4.682550 3.704985 2.395649 3.255620 46 H 4.353293 7.438522 6.392381 2.552612 3.054035 47 H 4.500945 8.579553 6.691700 3.836886 2.508507 48 H 3.199558 7.594905 5.775295 3.652357 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263475 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304111 4.943526 4.291545 0.000000 40 H 4.768868 4.285825 4.942319 2.465971 0.000000 41 H 8.175728 8.844714 10.138052 7.347787 5.422092 42 H 10.993774 12.213876 13.900909 11.566143 9.465799 43 H 9.610535 11.099388 13.062754 11.485282 9.182095 44 H 5.522514 6.719733 8.685233 7.982734 5.776815 45 H 4.826586 5.503591 7.206824 6.318103 4.271862 46 H 5.799910 6.801972 8.358395 6.287481 3.971050 47 H 5.429631 6.936446 8.818258 7.500091 5.133480 48 H 6.718178 8.072321 9.856949 7.990592 5.625237 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246668 4.715722 0.000000 45 H 4.478370 7.181623 6.118492 1.767061 0.000000 46 H 3.371370 6.436871 6.187921 4.651678 4.332075 47 H 4.720073 6.816395 6.074734 4.766618 4.906492 48 H 3.315711 5.103961 4.705253 4.427658 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631209426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232684594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000007 -0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2390 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3446 3298. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000176 0.000005781 0.000002257 2 9 0.000002940 0.000004331 0.000002018 3 9 -0.000002797 -0.000002485 -0.000001313 4 8 -0.000001102 -0.000001371 -0.000000630 5 7 0.000004685 -0.000001322 0.000000084 6 7 0.000004609 -0.000003726 -0.000000854 7 7 0.000007508 -0.000003156 -0.000000352 8 7 -0.000001464 0.000001282 0.000000270 9 7 -0.000003605 -0.000007580 -0.000003314 10 6 0.000006381 -0.000004730 -0.000001108 11 6 0.000006579 -0.000001009 0.000000367 12 6 0.000003220 0.000000612 0.000000616 13 6 0.000000234 0.000000843 0.000000289 14 6 -0.000001138 0.000003222 0.000001126 15 6 -0.000004131 0.000003420 0.000000832 16 6 -0.000000981 0.000003239 0.000001092 17 6 -0.000000253 0.000004148 0.000001571 18 6 -0.000001149 0.000001718 0.000000613 19 6 -0.000003465 -0.000005792 -0.000002890 20 6 -0.000001641 -0.000000212 -0.000000284 21 6 -0.000000833 -0.000000025 -0.000000041 22 6 -0.000001258 -0.000001904 -0.000000937 23 6 -0.000002635 -0.000004061 -0.000001807 24 6 -0.000003514 -0.000004290 -0.000001940 25 6 -0.000002889 -0.000002414 -0.000001269 26 6 0.000000124 0.000000876 0.000000301 27 6 -0.000001371 -0.000000859 -0.000000424 28 6 -0.000001372 -0.000000792 -0.000000487 29 6 -0.000000115 0.000001031 0.000000373 30 6 0.000001327 0.000002747 0.000001303 31 6 0.000001537 0.000002564 0.000001200 32 1 0.000006678 -0.000006792 -0.000001827 33 1 0.000006972 0.000000882 0.000001166 34 1 -0.000001336 -0.000001189 -0.000000649 35 1 -0.000000105 0.000004805 0.000001873 36 1 0.000000152 0.000004938 0.000001943 37 1 0.000000179 0.000001650 0.000000651 38 1 -0.000000773 -0.000001668 -0.000000781 39 1 -0.000004518 -0.000005922 -0.000002844 40 1 -0.000003574 -0.000002567 -0.000001435 41 1 -0.000002334 -0.000002308 -0.000001171 42 1 -0.000000208 0.000001030 0.000000362 43 1 0.000002429 0.000004193 0.000001905 44 1 0.000004167 0.000002377 0.000001431 45 1 0.000003186 0.000000071 0.000000388 46 1 -0.000005139 0.000001783 0.000000077 47 1 -0.000005075 0.000005110 0.000001377 48 1 -0.000004311 0.000003525 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007580 RMS 0.000002834 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 0.000000049 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= -3.37D-11 DEPred=-2.73D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00233 0.00284 0.00347 0.00688 Eigenvalues --- 0.00844 0.01129 0.01341 0.01685 0.01761 Eigenvalues --- 0.01828 0.01885 0.01943 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02241 Eigenvalues --- 0.02252 0.02257 0.02274 0.02279 0.02282 Eigenvalues --- 0.02297 0.02313 0.02316 0.02327 0.02549 Eigenvalues --- 0.02593 0.02667 0.03823 0.04701 0.04829 Eigenvalues --- 0.04957 0.05120 0.05378 0.05451 0.05599 Eigenvalues --- 0.05696 0.05930 0.05972 0.06556 0.06894 Eigenvalues --- 0.07557 0.08306 0.08481 0.09608 0.12738 Eigenvalues --- 0.15018 0.15529 0.15758 0.15894 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16020 0.16080 0.16160 0.16408 0.17079 Eigenvalues --- 0.19171 0.19465 0.20623 0.22056 0.22246 Eigenvalues --- 0.22797 0.22886 0.23096 0.23608 0.24026 Eigenvalues --- 0.24233 0.24628 0.24957 0.24996 0.25085 Eigenvalues --- 0.25188 0.25741 0.25844 0.26267 0.26365 Eigenvalues --- 0.29524 0.30057 0.30461 0.31347 0.32572 Eigenvalues --- 0.33676 0.34176 0.34791 0.34950 0.35001 Eigenvalues --- 0.35069 0.35127 0.35358 0.35844 0.35949 Eigenvalues --- 0.35984 0.35994 0.36031 0.36082 0.36181 Eigenvalues --- 0.36407 0.36489 0.36602 0.37163 0.38543 Eigenvalues --- 0.39121 0.40167 0.41290 0.42323 0.42917 Eigenvalues --- 0.43151 0.43798 0.46113 0.46280 0.46859 Eigenvalues --- 0.47141 0.47416 0.47621 0.47961 0.48302 Eigenvalues --- 0.48845 0.49426 0.50420 0.52220 0.52702 Eigenvalues --- 0.53472 0.53882 0.54532 0.55838 0.60181 Eigenvalues --- 0.63632 0.67422 1.28833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.07014550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30901251D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49197 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 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3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.627797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902618 8.103314 6.707144 2 9 0 -1.697562 11.031054 3.033301 3 9 0 2.321394 9.169084 -0.073984 4 8 0 1.177223 8.315225 4.492738 5 7 0 1.079567 11.286801 4.980647 6 7 0 2.365568 11.070354 5.324612 7 7 0 2.158116 13.025407 4.211696 8 7 0 -0.480595 7.326320 6.511782 9 7 0 3.577255 4.015108 12.028388 10 6 0 2.968192 12.140263 4.843223 11 6 0 0.976811 12.448667 4.315868 12 6 0 0.046907 10.313863 5.240958 13 6 0 0.063459 9.133616 4.239665 14 6 0 -1.258225 8.319399 4.395988 15 6 0 -1.262740 7.089744 3.487172 16 6 0 -1.428022 7.895497 5.824428 17 6 0 -2.170539 7.374894 8.072386 18 6 0 -0.877243 7.027823 7.795492 19 6 0 2.820834 4.525192 11.312915 20 6 0 0.069070 6.385243 8.712450 21 6 0 -0.209522 6.270337 10.078512 22 6 0 0.686252 5.659455 10.933964 23 6 0 1.889848 5.153175 10.432450 24 6 0 2.181526 5.265096 9.070314 25 6 0 1.275818 5.875723 8.223189 26 6 0 0.192923 9.629568 2.812041 27 6 0 1.221444 9.171292 1.995206 28 6 0 1.317951 9.627576 0.693820 29 6 0 0.424521 10.533174 0.153485 30 6 0 -0.603802 11.000346 0.960226 31 6 0 -0.697591 10.542463 2.259104 32 1 0 4.028955 12.289575 4.958872 33 1 0 0.036848 12.824708 3.947749 34 1 0 0.991242 7.853631 5.328413 35 1 0 -2.085159 8.975298 4.125421 36 1 0 -2.727348 7.232314 8.982135 37 1 0 -1.127858 6.671813 10.482428 38 1 0 0.464255 5.577316 11.987857 39 1 0 3.110930 4.872806 8.683900 40 1 0 1.495105 5.957134 7.169184 41 1 0 1.937594 8.464216 2.381901 42 1 0 0.535078 10.864559 -0.868059 43 1 0 -1.328212 11.713657 0.596300 44 1 0 -0.907561 10.831571 5.209643 45 1 0 0.199233 9.921165 6.243409 46 1 0 -0.412437 6.452169 3.721747 47 1 0 -2.178364 6.518436 3.627677 48 1 0 -1.197875 7.387572 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849840 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646892 4.215456 4.784679 0.000000 5 N 5.382674 3.401472 5.619266 3.012948 0.000000 6 N 6.202299 4.664834 5.723776 3.113666 1.348688 7 N 7.487676 4.498033 5.767576 4.819435 2.185705 8 N 2.551095 5.225504 7.390482 2.793354 4.523703 9 N 9.328335 12.568166 13.213935 9.002066 10.430083 10 C 7.364616 5.125955 5.781451 4.238081 2.077062 11 C 6.296846 3.287381 5.642195 4.142076 1.342544 12 C 3.966854 2.903667 5.893421 2.414953 1.442483 13 C 3.993443 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066432 5.789325 2.437372 3.822640 15 C 3.752965 3.991114 5.463652 2.909705 5.033106 16 C 1.731130 4.206514 7.104322 2.955819 4.301269 17 C 1.711847 6.243684 9.474171 4.990551 5.951895 18 C 2.538372 6.275129 8.760418 4.097123 5.467298 19 C 8.171535 11.458366 12.307585 7.973746 9.425974 20 C 3.975418 7.547004 9.488105 4.770618 6.242814 21 C 4.688144 8.632131 10.857322 6.107823 7.267385 22 C 6.059574 9.846680 11.669023 6.984523 8.201445 23 C 6.748997 10.107738 11.256061 6.766578 8.246216 24 C 6.283993 9.205385 9.943785 5.591611 7.362107 25 C 4.971909 7.896414 8.987910 4.458380 6.311288 26 C 5.204196 2.363694 3.615463 2.349699 2.869741 27 C 6.352231 3.613441 2.343382 2.640544 3.661744 28 C 7.503109 4.066477 1.344111 4.021672 4.602906 29 C 7.741093 3.611711 2.347469 4.931022 4.929355 30 C 6.834063 2.344118 3.602760 4.781272 4.368017 31 C 5.531424 1.355745 4.055088 3.669419 3.334536 32 H 8.284198 6.171279 6.163024 4.913768 3.115271 33 H 6.208566 2.657365 5.895513 4.683258 2.125865 34 H 4.138283 4.753232 5.717133 0.972631 3.451869 35 H 2.844977 2.359892 6.090177 3.348694 4.011228 36 H 2.442324 7.132988 10.547709 6.047566 6.851524 37 H 4.410413 8.649684 11.382949 6.624997 7.512685 38 H 6.752957 10.705176 12.721547 8.011322 9.059681 39 H 7.106793 9.642348 9.786823 5.758065 7.679834 40 H 4.915236 7.283084 7.966357 3.581202 5.776480 41 H 6.501203 4.497481 2.583701 2.248554 3.931498 42 H 8.765041 4.498112 2.587686 5.970729 5.889153 43 H 7.270196 2.557604 4.499306 5.745326 5.020170 44 H 3.696775 2.323867 6.411452 3.345485 2.051427 45 H 3.625067 3.890305 6.706612 2.569116 2.057795 46 H 4.223728 4.805381 5.409531 2.567572 5.213883 47 H 3.538290 4.576917 6.401254 3.903427 5.931437 48 H 4.648460 3.724788 4.678699 3.272053 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850547 6.688257 0.000000 9 N 9.807411 12.012499 7.606787 0.000000 10 C 1.318938 1.355924 6.152420 10.863504 0.000000 11 C 2.201354 1.318696 5.760600 11.720504 2.082982 12 C 2.440382 3.587346 3.289174 9.909939 3.468117 13 C 3.198089 4.419775 2.953782 9.960427 4.223942 14 C 4.643487 5.818235 2.463229 10.008112 5.715035 15 C 5.690875 6.889070 3.133047 10.287435 6.726619 16 C 4.972007 6.463534 1.301552 8.865627 6.189305 17 C 6.463973 8.097559 2.300816 7.744369 7.716397 18 C 5.741352 7.617612 1.376351 6.843713 7.045588 19 C 8.882916 11.095953 6.465031 1.159422 9.993395 20 C 6.221062 8.289311 2.455747 5.377765 7.516388 21 C 7.229856 9.255064 3.729631 4.819518 8.483051 22 C 7.972626 10.080304 4.867819 3.501363 9.181789 23 C 7.831304 10.037021 5.070818 2.586418 9.012307 24 C 6.911235 9.155826 4.228666 3.501533 8.108949 25 C 6.047603 8.245515 2.849233 4.820586 7.316609 26 C 3.620672 4.165662 4.409837 11.310037 4.258099 27 C 4.000050 4.543610 5.167235 11.523924 4.469577 28 C 4.962192 4.962518 6.509933 12.848218 5.123909 29 C 5.549485 5.068102 7.178516 13.908208 5.571952 30 C 5.279197 4.722405 6.658334 13.739687 5.397797 31 C 4.365656 4.258249 5.336284 12.502783 4.761155 32 H 2.094546 2.144705 6.883420 10.892608 1.077444 33 H 3.224353 2.147027 6.088866 12.467569 3.140560 34 H 3.498013 5.418110 1.960796 8.143181 4.745414 35 H 5.063229 5.866533 3.314887 10.914362 6.005714 36 H 7.351587 8.954596 3.340567 7.705718 8.582409 37 H 7.625894 9.512511 4.075949 5.620157 8.859018 38 H 8.842358 10.900088 5.825732 3.483232 10.019370 39 H 7.088722 9.347373 4.861777 3.484065 8.221138 40 H 5.505013 7.690696 2.492035 5.631934 6.768395 41 H 3.954069 4.919476 4.919183 10.748850 4.542418 42 H 6.460822 5.753905 8.246986 14.916038 6.337682 43 H 6.034466 5.190978 7.413509 14.629556 6.056190 44 H 3.283841 3.899640 3.763596 10.633581 4.107116 45 H 2.618747 4.195403 2.695813 8.930763 3.814716 46 H 5.622644 7.074974 2.924565 9.531905 6.711243 47 H 6.651832 7.841352 3.442841 10.486456 7.718130 48 H 5.879567 6.795511 4.132763 11.228106 6.760850 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439416 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866889 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892118 2.503783 1.499654 2.477765 17 C 7.054106 4.644522 4.772169 3.903883 4.682905 18 C 6.703048 4.263538 4.238301 3.656493 4.325976 19 C 10.730357 8.835839 8.880966 8.881363 9.192104 20 C 7.544471 5.242690 5.249704 4.912688 5.438159 21 C 8.531543 6.310134 6.508842 6.131028 6.725063 22 C 9.485622 7.381232 7.567781 7.321299 7.829368 23 C 9.564017 7.548557 7.584866 7.508276 7.869308 24 C 8.698264 6.686599 6.541164 6.558198 6.809096 25 C 7.652461 5.486439 5.286979 5.200037 5.508900 26 C 3.289878 2.527691 1.516852 2.516200 3.004240 27 C 4.023246 3.635920 2.525856 3.555030 3.567909 28 C 4.603712 4.771060 3.793516 4.696175 4.572020 29 C 4.615146 5.106180 4.334281 5.072600 5.081095 30 C 3.981997 4.383987 3.832053 4.406837 4.702389 31 C 3.266116 3.081881 2.546893 3.134103 3.707939 32 H 3.123195 4.454179 5.118837 6.635767 7.563477 33 H 1.077242 2.824329 3.702713 4.709135 5.898379 34 H 4.705296 2.636694 1.919509 2.479205 3.009008 35 H 4.634245 2.753522 2.157469 1.089601 2.153845 36 H 7.918661 5.584698 5.821905 4.936884 5.688588 37 H 8.707936 6.489808 6.815556 6.306844 7.009028 38 H 10.312013 8.254072 8.534776 8.253631 8.805203 39 H 9.001547 7.130722 6.869702 7.025290 7.144914 40 H 7.109856 4.979601 4.552113 4.566370 4.737692 41 H 4.532017 3.894881 2.722456 3.780315 3.654167 42 H 5.438532 6.153184 5.413634 6.115879 6.037335 43 H 4.437179 5.042145 4.676266 5.095441 5.453622 44 H 2.639071 1.086283 2.183297 2.663833 4.134529 45 H 3.272356 1.087347 2.157234 2.846542 4.213211 46 H 6.183930 4.175127 2.772161 2.157894 1.088367 47 H 6.752509 4.686125 3.498495 2.163429 1.088348 48 H 5.818469 4.236237 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715907 6.598154 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218343 0.000000 21 C 4.714140 3.014992 2.496360 3.708415 1.398908 22 C 5.964679 4.392336 3.763901 2.446753 2.417190 23 C 6.305748 5.195448 4.257304 1.426996 2.791348 24 C 5.521197 4.938377 3.753457 2.446515 2.417699 25 C 4.140566 3.761333 2.479098 3.709100 1.398295 26 C 3.835223 6.191989 5.722684 10.257945 6.734672 27 C 4.828070 7.187817 6.530105 10.533945 7.362839 28 C 6.071540 8.466839 7.874728 11.876791 8.739042 29 C 6.522948 8.911681 8.507782 12.898490 9.517749 30 C 5.829226 8.135194 7.910535 12.682031 9.047038 31 C 4.500166 6.782132 6.560226 11.426214 7.714656 32 H 7.059441 8.501869 7.733254 10.105398 8.039352 33 H 5.474020 7.182316 7.017448 11.440202 8.010626 34 H 2.469943 4.213719 3.203072 7.088031 3.802403 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718420 2.721980 4.570542 2.155825 38 H 6.851462 5.050182 4.634599 2.667578 3.396647 39 H 6.157542 5.876079 4.619403 2.667717 3.397234 40 H 3.756367 4.032711 2.677064 4.580232 2.144417 41 H 4.847866 7.102464 6.268453 9.800972 6.920214 42 H 7.580137 9.971443 9.579787 13.920790 10.586198 43 H 6.474692 8.684828 8.601673 13.554868 9.808990 44 H 3.044564 4.662512 4.599569 9.535265 5.743979 45 H 2.631888 3.929945 3.455313 7.854248 4.314609 46 H 2.745155 4.782301 4.140390 8.473082 5.014324 47 H 2.699078 4.526479 4.395802 9.382318 5.560900 48 H 3.427888 5.713599 5.374938 10.150508 6.475016 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782820 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015485 9.053773 8.999349 7.884741 6.674169 27 C 8.706494 9.618775 9.369051 8.138628 7.046382 28 C 10.083485 11.000254 10.732579 9.483809 8.412465 29 C 10.820349 11.833865 11.693960 10.504739 9.356104 30 C 10.279668 11.387045 11.407485 10.316233 9.085447 31 C 8.923699 10.050472 10.126344 9.084739 7.825798 32 H 8.966974 9.530681 9.244676 8.346272 7.705390 33 H 8.978126 10.028449 10.214567 9.380195 8.252444 34 H 5.148990 6.027406 5.843898 4.703096 3.517503 35 H 6.802508 8.064229 8.377823 7.511468 6.139644 36 H 2.909792 4.235113 5.267326 5.289118 4.294377 37 H 1.080588 2.125970 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383945 2.136442 1.079649 41 H 8.286196 9.086822 8.704977 7.418136 6.423308 42 H 11.894904 12.899756 12.734081 11.525452 10.396537 43 H 10.990612 12.148198 12.253395 11.212097 9.951476 44 H 6.708055 7.877745 8.206546 7.445326 6.197502 45 H 5.310710 6.356152 6.568102 5.796538 4.630784 46 H 6.362602 7.338364 7.212589 6.061762 4.842053 47 H 6.749160 7.894663 8.044826 7.085322 5.784737 48 H 7.780636 8.868278 8.852720 7.736739 6.467199 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138060 5.137034 5.711957 6.258485 6.254096 33 H 3.394572 4.308497 4.738242 4.449479 3.558654 34 H 3.181728 3.591587 4.973236 5.854998 5.614894 35 H 2.709740 3.938255 4.876731 4.949924 4.039021 36 H 7.234976 8.256500 9.528793 9.938563 9.113646 37 H 8.326321 9.154210 10.513580 11.135845 10.472973 38 H 10.034439 10.646271 12.028661 12.830217 12.335260 39 H 8.100634 8.172256 9.469107 10.584165 10.535707 40 H 5.845267 6.097192 7.445392 8.444307 8.269858 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899029 4.197832 5.176405 5.237195 4.263601 45 H 3.443741 4.433335 5.668833 6.124744 5.451744 46 H 3.360043 3.611667 4.716545 5.485216 5.324334 47 H 3.995923 4.610998 5.522544 5.912964 5.448124 48 H 2.664141 3.038843 3.795239 4.214879 3.949849 31 32 33 34 35 31 C 0.000000 32 H 5.716763 0.000000 33 H 2.932502 4.152789 0.000000 34 H 4.416178 5.389050 5.246781 0.000000 35 H 2.804370 7.004388 4.399141 3.488491 0.000000 36 H 7.763772 9.349341 8.016278 5.250108 5.199815 37 H 9.098907 9.416031 9.050784 5.696591 6.828910 38 H 10.984134 10.352205 10.832854 7.057444 8.936649 39 H 9.376985 8.350274 9.752634 4.963637 8.038004 40 H 7.066968 7.169776 7.724490 2.690542 5.584988 41 H 3.358331 5.064379 5.007855 3.154415 4.414024 42 H 3.376739 6.941972 5.223258 6.904350 5.947251 43 H 2.129389 6.932745 3.785503 6.532424 4.530593 44 H 2.972095 5.153431 2.541039 3.533792 2.451127 45 H 4.130979 4.682539 3.704995 2.395661 3.255607 46 H 4.353291 7.438532 6.392354 2.552604 3.054035 47 H 4.500941 8.579565 6.691687 3.836880 2.508507 48 H 3.199554 7.594934 5.775264 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263495 0.000000 38 H 4.686119 2.449299 0.000000 39 H 6.304103 4.943526 4.291544 0.000000 40 H 4.768856 4.285824 4.942320 2.465973 0.000000 41 H 8.175718 8.844673 10.138014 7.347798 5.422116 42 H 10.993769 12.213846 13.900883 11.566159 9.465820 43 H 9.610529 11.099363 13.062741 11.485317 9.182128 44 H 5.522497 6.719701 8.685233 7.982832 5.776915 45 H 4.826533 5.503521 7.206799 6.318220 4.271988 46 H 5.799925 6.801976 8.358381 6.287406 3.970970 47 H 5.429662 6.936476 8.818262 7.500008 5.133391 48 H 6.718194 8.072327 9.856939 7.990535 5.625181 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246660 4.715714 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371375 6.436870 6.187917 4.651682 4.332073 47 H 4.720078 6.816392 6.074729 4.766622 4.906483 48 H 3.315715 5.103958 4.705248 4.427657 4.777048 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630179551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231654764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1212 314. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000072 0.000005740 0.000002260 2 9 0.000002942 0.000004356 0.000002018 3 9 -0.000002764 -0.000002513 -0.000001327 4 8 -0.000000923 -0.000001312 -0.000000743 5 7 0.000005001 -0.000001228 0.000000086 6 7 0.000004776 -0.000003871 -0.000000942 7 7 0.000007543 -0.000003089 -0.000000283 8 7 -0.000001529 0.000001292 0.000000363 9 7 -0.000003672 -0.000007525 -0.000003352 10 6 0.000006163 -0.000004788 -0.000001107 11 6 0.000006420 -0.000001008 0.000000385 12 6 0.000003128 0.000000539 0.000000623 13 6 0.000000087 0.000000689 0.000000346 14 6 -0.000001035 0.000003329 0.000001099 15 6 -0.000004160 0.000003428 0.000000845 16 6 -0.000000873 0.000003177 0.000001260 17 6 -0.000000257 0.000004063 0.000001521 18 6 -0.000001045 0.000001786 0.000000534 19 6 -0.000003193 -0.000005944 -0.000002683 20 6 -0.000001648 -0.000000238 -0.000000338 21 6 -0.000000892 -0.000000004 -0.000000099 22 6 -0.000001442 -0.000001883 -0.000000884 23 6 -0.000002663 -0.000004046 -0.000001875 24 6 -0.000003445 -0.000004236 -0.000002079 25 6 -0.000002968 -0.000002343 -0.000001294 26 6 0.000000200 0.000000818 0.000000415 27 6 -0.000001200 -0.000000946 -0.000000561 28 6 -0.000001537 -0.000000689 -0.000000418 29 6 0.000000002 0.000000956 0.000000367 30 6 0.000001398 0.000002764 0.000001199 31 6 0.000001297 0.000002770 0.000001160 32 1 0.000006677 -0.000006815 -0.000001864 33 1 0.000006940 0.000000958 0.000001195 34 1 -0.000001416 -0.000001277 -0.000000542 35 1 -0.000000139 0.000004835 0.000001840 36 1 0.000000128 0.000004984 0.000001937 37 1 0.000000181 0.000001567 0.000000652 38 1 -0.000000793 -0.000001703 -0.000000736 39 1 -0.000004480 -0.000005889 -0.000002836 40 1 -0.000003533 -0.000002541 -0.000001397 41 1 -0.000002372 -0.000002314 -0.000001186 42 1 -0.000000231 0.000001035 0.000000395 43 1 0.000002442 0.000004189 0.000001925 44 1 0.000004110 0.000002388 0.000001398 45 1 0.000003199 0.000000102 0.000000411 46 1 -0.000005108 0.000001784 0.000000096 47 1 -0.000005067 0.000005111 0.000001380 48 1 -0.000004321 0.000003539 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007543 RMS 0.000002833 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 0.000000051 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 DE= 1.19D-10 DEPred=-3.63D-11 R=-3.28D+00 Trust test=-3.28D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00236 0.00317 0.00355 0.00688 Eigenvalues --- 0.00846 0.01139 0.01350 0.01686 0.01768 Eigenvalues --- 0.01831 0.01895 0.01944 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02240 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02281 0.02282 Eigenvalues --- 0.02297 0.02313 0.02316 0.02327 0.02560 Eigenvalues --- 0.02598 0.02678 0.03853 0.04704 0.04829 Eigenvalues --- 0.04965 0.05119 0.05380 0.05459 0.05600 Eigenvalues --- 0.05697 0.05959 0.05976 0.06568 0.06976 Eigenvalues --- 0.07572 0.08335 0.08503 0.09608 0.12757 Eigenvalues --- 0.15057 0.15566 0.15790 0.15894 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16021 0.16082 0.16162 0.16425 0.17069 Eigenvalues --- 0.19178 0.19479 0.20633 0.22056 0.22251 Eigenvalues --- 0.22813 0.22906 0.23096 0.23611 0.24024 Eigenvalues --- 0.24228 0.24631 0.24957 0.24999 0.25084 Eigenvalues --- 0.25190 0.25743 0.25856 0.26328 0.26381 Eigenvalues --- 0.29568 0.30053 0.30504 0.31406 0.32574 Eigenvalues --- 0.33698 0.34165 0.34810 0.34954 0.35002 Eigenvalues --- 0.35075 0.35130 0.35360 0.35847 0.35950 Eigenvalues --- 0.35984 0.35994 0.36033 0.36084 0.36188 Eigenvalues --- 0.36407 0.36489 0.36609 0.37167 0.38545 Eigenvalues --- 0.39146 0.40183 0.41349 0.42320 0.42919 Eigenvalues --- 0.43185 0.43834 0.46111 0.46276 0.46885 Eigenvalues --- 0.47171 0.47422 0.47624 0.47962 0.48310 Eigenvalues --- 0.48844 0.49448 0.50442 0.52237 0.52738 Eigenvalues --- 0.53542 0.53904 0.54536 0.55834 0.60186 Eigenvalues --- 0.63655 0.67383 1.28890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-6.52325512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50602 0.49398 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 -0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 -0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 -0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49197 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 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0.00000 0.00095 D98 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 -0.00000 0.00000 -0.00000 0.02861 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 -0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 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 0.000028 0.000004 NO Predicted change in Energy=-3.021088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902628 8.103293 6.707137 2 9 0 -1.697549 11.031067 3.033315 3 9 0 2.321378 9.169076 -0.073994 4 8 0 1.177220 8.315210 4.492730 5 7 0 1.079583 11.286791 4.980643 6 7 0 2.365589 11.070333 5.324578 7 7 0 2.158124 13.025402 4.211692 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577260 4.015140 12.028405 10 6 0 2.968209 12.140245 4.843191 11 6 0 0.976819 12.448666 4.315880 12 6 0 0.046922 10.313855 5.240961 13 6 0 0.063461 9.133611 4.239664 14 6 0 -1.258228 8.319402 4.395990 15 6 0 -1.262755 7.089751 3.487169 16 6 0 -1.428024 7.895496 5.824428 17 6 0 -2.170549 7.374873 8.072379 18 6 0 -0.877248 7.027816 7.795491 19 6 0 2.820838 4.525217 11.312928 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209546 6.270302 10.078507 22 6 0 0.686230 5.659428 10.933962 23 6 0 1.889849 5.153191 10.432460 24 6 0 2.181547 5.265146 9.070330 25 6 0 1.275836 5.875764 8.223201 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221437 9.171284 1.995200 28 6 0 1.317942 9.627573 0.693815 29 6 0 0.424517 10.533181 0.153488 30 6 0 -0.603798 11.000359 0.960236 31 6 0 -0.697586 10.542471 2.259112 32 1 0 4.028975 12.289550 4.958820 33 1 0 0.036850 12.824718 3.947785 34 1 0 0.991240 7.853618 5.328406 35 1 0 -2.085158 8.975308 4.125427 36 1 0 -2.727363 7.232285 8.982125 37 1 0 -1.127900 6.671742 10.482415 38 1 0 0.464217 5.577261 11.987850 39 1 0 3.110968 4.872889 8.683924 40 1 0 1.495140 5.957201 7.169202 41 1 0 1.937582 8.464202 2.381889 42 1 0 0.535073 10.864569 -0.868055 43 1 0 -1.328203 11.713677 0.596315 44 1 0 -0.907544 10.831566 5.209656 45 1 0 0.199256 9.921153 6.243409 46 1 0 -0.412455 6.452169 3.721738 47 1 0 -2.178382 6.518448 3.627677 48 1 0 -1.197894 7.387581 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646899 4.215456 4.784679 0.000000 5 N 5.382699 3.401462 5.619264 3.012953 0.000000 6 N 6.202331 4.664818 5.723750 3.113663 1.348688 7 N 7.487697 4.498017 5.767582 4.819446 2.185704 8 N 2.551095 5.225500 7.390485 2.793354 4.523699 9 N 9.328335 12.568154 13.213945 9.002066 10.430065 10 C 7.364645 5.125936 5.781431 4.238084 2.077062 11 C 6.296863 3.287371 5.642211 4.142089 1.342544 12 C 3.966876 2.903666 5.893421 2.414954 1.442483 13 C 3.993452 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752952 3.991115 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301273 17 C 1.711847 6.243689 9.474173 4.990559 5.951915 18 C 2.538372 6.275128 8.760422 4.097127 5.467305 19 C 8.171536 11.458355 12.307594 7.973747 9.425958 20 C 3.975418 7.547000 9.488111 4.770622 6.242813 21 C 4.688143 8.632136 10.857336 6.107837 7.267409 22 C 6.059574 9.846682 11.669037 6.984535 8.201461 23 C 6.748997 10.107729 11.256070 6.766579 8.246204 24 C 6.283995 9.205367 9.943786 5.591600 7.362070 25 C 4.971911 7.896397 8.987909 4.458367 6.311253 26 C 5.204202 2.363694 3.615463 2.349699 2.869737 27 C 6.352234 3.613441 2.343382 2.640544 3.661743 28 C 7.503111 4.066477 1.344111 4.021672 4.602902 29 C 7.741096 3.611712 2.347469 4.931022 4.929347 30 C 6.834068 2.344118 3.602760 4.781272 4.368007 31 C 5.531431 1.355745 4.055088 3.669419 3.334527 32 H 8.284231 6.171258 6.162992 4.913769 3.115271 33 H 6.208575 2.657363 5.895549 4.683275 2.125866 34 H 4.138290 4.753231 5.717134 0.972631 3.451872 35 H 2.844977 2.359893 6.090176 3.348693 4.011225 36 H 2.442323 7.132994 10.547712 6.047574 6.851548 37 H 4.410411 8.649700 11.382968 6.625020 7.512733 38 H 6.752956 10.705182 12.721566 8.011339 9.059710 39 H 7.106795 9.642322 9.786818 5.758044 7.679776 40 H 4.915240 7.283059 7.966347 3.581171 5.776419 41 H 6.501205 4.497481 2.583701 2.248554 3.931500 42 H 8.765043 4.498112 2.587686 5.970729 5.889145 43 H 7.270202 2.557605 4.499306 5.745326 5.020159 44 H 3.696793 2.323870 6.411456 3.345485 2.051426 45 H 3.625099 3.890306 6.706609 2.569114 2.057795 46 H 4.223717 4.805382 5.409529 2.567570 5.213884 47 H 3.538268 4.576920 6.401253 3.903426 5.931437 48 H 4.648447 3.724790 4.678699 3.272054 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688255 0.000000 9 N 9.807404 12.012483 7.606789 0.000000 10 C 1.318938 1.355924 6.152422 10.863497 0.000000 11 C 2.201354 1.318696 5.760594 11.720482 2.082982 12 C 2.440383 3.587346 3.289165 9.909918 3.468117 13 C 3.198082 4.419778 2.953780 9.960422 4.223939 14 C 4.643484 5.818235 2.463230 10.008115 5.715032 15 C 5.690869 6.889071 3.133056 10.287453 6.726615 16 C 4.972016 6.463537 1.301552 8.865628 6.189312 17 C 6.464007 8.097579 2.300816 7.744370 7.716428 18 C 5.741371 7.617620 1.376351 6.843714 7.045605 19 C 8.882912 11.095940 6.465033 1.159422 9.993391 20 C 6.221075 8.289313 2.455748 5.377765 7.516400 21 C 7.229900 9.255094 3.729633 4.819518 8.483095 22 C 7.972661 10.080325 4.867821 3.501363 9.181825 23 C 7.831305 10.037013 5.070819 2.586418 9.012309 24 C 6.911203 9.155789 4.228666 3.501534 8.108917 25 C 6.047572 8.245481 2.849232 4.820586 7.316579 26 C 3.620653 4.165662 4.409836 11.310034 4.258085 27 C 4.000029 4.543615 5.167236 11.523928 4.469563 28 C 4.962165 4.962520 6.509934 12.848223 5.123887 29 C 5.549457 5.068094 7.178516 13.908210 5.571924 30 C 5.279171 4.722391 6.658333 13.739683 5.397770 31 C 4.365634 4.258238 5.336282 12.502777 4.761134 32 H 2.094545 2.144705 6.883425 10.892609 1.077444 33 H 3.224353 2.147027 6.088857 12.467541 3.140560 34 H 3.498014 5.418119 1.960796 8.143181 4.745420 35 H 5.063224 5.866527 3.314886 10.914362 6.005707 36 H 7.351627 8.954620 3.340567 7.705719 8.582446 37 H 7.625965 9.512566 4.075953 5.620156 8.859090 38 H 8.842411 10.900126 5.825735 3.483232 10.019425 39 H 7.088660 9.347312 4.861776 3.484065 8.221075 40 H 5.504947 7.690636 2.492033 5.631934 6.768330 41 H 3.954052 4.919488 4.919185 10.748858 4.542411 42 H 6.460793 5.753896 8.246987 14.916041 6.337652 43 H 6.034440 5.190958 7.413507 14.629550 6.056160 44 H 3.283842 3.899637 3.763581 10.633554 4.107116 45 H 2.618753 4.195402 2.695804 8.930738 3.814719 46 H 5.622638 7.074978 2.924577 9.531928 6.711241 47 H 6.651827 7.841352 3.442850 10.486477 7.718126 48 H 5.879556 6.795512 4.132771 11.228125 6.760842 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439422 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503784 1.499654 2.477765 17 C 7.054119 4.644537 4.772176 3.903883 4.682898 18 C 6.703050 4.263539 4.238303 3.656494 4.325979 19 C 10.730337 8.835820 8.880962 8.881365 9.192120 20 C 7.544466 5.242684 5.249704 4.912690 5.438167 21 C 8.531560 6.310146 6.508852 6.131031 6.725064 22 C 9.485632 7.381238 7.567788 7.321302 7.829374 23 C 9.564002 7.548542 7.584863 7.508278 7.869323 24 C 8.698226 6.686565 6.541150 6.558200 6.809118 25 C 7.652426 5.486405 5.286964 5.200038 5.508921 26 C 3.289886 2.527690 1.516852 2.516200 3.004240 27 C 4.023261 3.635920 2.525856 3.555029 3.567908 28 C 4.603725 4.771059 3.793516 4.696175 4.572019 29 C 4.615152 5.106179 4.334281 5.072600 5.081095 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118832 6.635764 7.563470 33 H 1.077242 2.824330 3.702725 4.709138 5.898388 34 H 4.705304 2.636692 1.919509 2.479205 3.009010 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918677 5.584715 5.821913 4.936883 5.688579 37 H 8.707976 6.489841 6.815576 6.306849 7.009022 38 H 10.312036 8.254087 8.534788 8.253635 8.805205 39 H 9.001489 7.130672 6.869680 7.025290 7.144942 40 H 7.109798 4.979546 4.552085 4.566370 4.737723 41 H 4.532035 3.894882 2.722456 3.780313 3.654164 42 H 5.438537 6.153183 5.413634 6.115879 6.037335 43 H 4.437173 5.042144 4.676266 5.095442 5.453624 44 H 2.639067 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846545 4.213214 46 H 6.183936 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818474 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257943 6.734673 27 C 4.828071 7.187821 6.530108 10.533949 7.362843 28 C 6.071541 8.466842 7.874731 11.876796 8.739046 29 C 6.522948 8.911684 8.507784 12.898492 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047038 31 C 4.500167 6.782136 6.560227 11.426209 7.714655 32 H 7.059450 8.501905 7.733277 10.105402 8.039370 33 H 5.474018 7.182318 7.017442 11.440176 8.010613 34 H 2.469945 4.213726 3.203077 7.088031 3.802406 35 H 2.117646 4.259943 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677065 4.580232 2.144417 41 H 4.847866 7.102468 6.268457 9.800979 6.920220 42 H 7.580137 9.971446 9.579789 13.920793 10.586201 43 H 6.474693 8.684832 8.601674 13.554863 9.808989 44 H 3.044561 4.662519 4.599562 9.535240 5.743965 45 H 2.631895 3.929968 3.455317 7.854224 4.314601 46 H 2.745156 4.782296 4.140395 8.473105 5.014336 47 H 2.699076 4.526466 4.395802 9.382337 5.560908 48 H 3.427887 5.713593 5.374940 10.150526 6.475024 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999348 7.884730 6.674158 27 C 8.706507 9.618786 9.369055 8.138623 7.046376 28 C 10.083498 11.000265 10.732584 9.483806 8.412461 29 C 10.820360 11.833875 11.693962 10.504733 9.356097 30 C 10.279676 11.387051 11.407483 10.316222 9.085437 31 C 8.923708 10.050477 10.126340 9.084727 7.825785 32 H 8.967029 9.530728 9.244685 8.346242 7.705363 33 H 8.978131 10.028447 10.214545 9.380155 8.252408 34 H 5.149003 6.027417 5.843900 4.703086 3.517491 35 H 6.802510 8.064230 8.377823 7.511467 6.139642 36 H 2.909788 4.235111 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286210 9.086836 8.704984 7.418134 6.423305 42 H 11.894914 12.899766 12.734084 11.525447 10.396531 43 H 10.990619 12.148203 12.253391 11.212084 9.951465 44 H 6.708058 7.877741 8.206523 7.445288 6.197465 45 H 5.310726 6.356157 6.568082 5.796495 4.630742 46 H 6.362607 7.338374 7.212610 6.061791 4.842081 47 H 6.749155 7.894664 8.044843 7.085352 5.784765 48 H 7.780639 8.868285 8.852735 7.736761 6.467219 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138041 5.137012 5.711925 6.258448 6.254061 33 H 3.394594 4.308528 4.738275 4.449508 3.558675 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234981 8.256504 9.528797 9.938566 9.113650 37 H 8.326340 9.154230 10.513599 11.135863 10.472990 38 H 10.034453 10.646287 12.028677 12.830231 12.335271 39 H 8.100616 8.172243 9.469097 10.584152 10.535689 40 H 5.845245 6.097175 7.445378 8.444292 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197836 5.176408 5.237200 4.263605 45 H 3.443741 4.433333 5.668830 6.124742 5.451743 46 H 3.360042 3.611665 4.716543 5.485215 5.324334 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038843 3.795239 4.214880 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716737 0.000000 33 H 2.932518 4.152789 0.000000 34 H 4.416178 5.389055 5.246790 0.000000 35 H 2.804370 7.004381 4.399139 3.488491 0.000000 36 H 7.763777 9.349385 8.016281 5.250116 5.199814 37 H 9.098925 9.416115 9.050809 5.696612 6.828913 38 H 10.984145 10.352274 10.832862 7.057460 8.936651 39 H 9.376964 8.350210 9.752579 4.963617 8.038001 40 H 7.066946 7.169711 7.724437 2.690510 5.584986 41 H 3.358331 5.064364 5.007885 3.154416 4.414022 42 H 3.376739 6.941930 5.223287 6.904350 5.947250 43 H 2.129389 6.932708 3.785516 6.532424 4.530594 44 H 2.972099 5.153431 2.541034 3.533787 2.451126 45 H 4.130979 4.682544 3.704991 2.395656 3.255613 46 H 4.353291 7.438527 6.392366 2.552607 3.054035 47 H 4.500943 8.579559 6.691693 3.836882 2.508507 48 H 3.199556 7.594922 5.775278 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175722 8.844694 10.138033 7.347789 5.422100 42 H 10.993772 12.213864 13.900897 11.566148 9.465807 43 H 9.610533 11.099379 13.062750 11.485297 9.182110 44 H 5.522507 6.719723 8.685238 7.982782 5.776863 45 H 4.826559 5.503561 7.206816 6.318160 4.271923 46 H 5.799918 6.801973 8.358387 6.287443 3.971010 47 H 5.429645 6.936458 8.818257 7.500048 5.133435 48 H 6.718186 8.072324 9.856943 7.990563 5.625209 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371371 6.436869 6.187918 4.651680 4.332074 47 H 4.720075 6.816394 6.074732 4.766620 4.906487 48 H 3.315714 5.103959 4.705250 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630276516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231751716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000001 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2537. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2098 334. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2537. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2531 2501. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000113 0.000005786 0.000002245 2 9 0.000002947 0.000004337 0.000002018 3 9 -0.000002775 -0.000002501 -0.000001324 4 8 -0.000001098 -0.000001389 -0.000000650 5 7 0.000004724 -0.000001327 0.000000066 6 7 0.000004646 -0.000003769 -0.000000887 7 7 0.000007590 -0.000003148 -0.000000308 8 7 -0.000001499 0.000001285 0.000000346 9 7 -0.000003654 -0.000007542 -0.000003348 10 6 0.000006333 -0.000004699 -0.000001160 11 6 0.000006512 -0.000001000 0.000000434 12 6 0.000003158 0.000000588 0.000000594 13 6 0.000000271 0.000000880 0.000000325 14 6 -0.000001145 0.000003205 0.000001105 15 6 -0.000004107 0.000003413 0.000000833 16 6 -0.000000917 0.000003222 0.000001122 17 6 -0.000000184 0.000004087 0.000001559 18 6 -0.000001122 0.000001732 0.000000603 19 6 -0.000003223 -0.000005953 -0.000002688 20 6 -0.000001661 -0.000000206 -0.000000318 21 6 -0.000000829 -0.000000014 -0.000000111 22 6 -0.000001384 -0.000001862 -0.000000896 23 6 -0.000002733 -0.000003997 -0.000001863 24 6 -0.000003486 -0.000004260 -0.000002090 25 6 -0.000002963 -0.000002380 -0.000001259 26 6 0.000000094 0.000000896 0.000000325 27 6 -0.000001339 -0.000000875 -0.000000459 28 6 -0.000001442 -0.000000746 -0.000000471 29 6 -0.000000085 0.000001009 0.000000374 30 6 0.000001365 0.000002737 0.000001279 31 6 0.000001518 0.000002579 0.000001208 32 1 0.000006671 -0.000006805 -0.000001843 33 1 0.000006956 0.000000895 0.000001174 34 1 -0.000001337 -0.000001193 -0.000000634 35 1 -0.000000127 0.000004817 0.000001864 36 1 0.000000140 0.000004948 0.000001936 37 1 0.000000177 0.000001630 0.000000654 38 1 -0.000000769 -0.000001686 -0.000000761 39 1 -0.000004485 -0.000005921 -0.000002834 40 1 -0.000003558 -0.000002559 -0.000001416 41 1 -0.000002336 -0.000002320 -0.000001179 42 1 -0.000000216 0.000001031 0.000000378 43 1 0.000002429 0.000004198 0.000001909 44 1 0.000004185 0.000002357 0.000001420 45 1 0.000003189 0.000000088 0.000000399 46 1 -0.000005147 0.000001793 0.000000080 47 1 -0.000005082 0.000005107 0.000001379 48 1 -0.000004316 0.000003535 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007590 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000018 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= -1.50D-10 DEPred=-3.02D-11 R= 4.95D+00 Trust test= 4.95D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00231 0.00289 0.00345 0.00688 Eigenvalues --- 0.00843 0.01131 0.01343 0.01685 0.01762 Eigenvalues --- 0.01829 0.01888 0.01943 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02241 Eigenvalues --- 0.02252 0.02257 0.02274 0.02280 0.02282 Eigenvalues --- 0.02297 0.02313 0.02316 0.02327 0.02552 Eigenvalues --- 0.02597 0.02672 0.03824 0.04702 0.04827 Eigenvalues --- 0.04961 0.05120 0.05379 0.05454 0.05599 Eigenvalues --- 0.05697 0.05945 0.05977 0.06558 0.06903 Eigenvalues --- 0.07554 0.08301 0.08478 0.09607 0.12744 Eigenvalues --- 0.15028 0.15529 0.15774 0.15894 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16020 0.16081 0.16162 0.16414 0.17074 Eigenvalues --- 0.19175 0.19466 0.20675 0.22056 0.22247 Eigenvalues --- 0.22791 0.22887 0.23092 0.23608 0.24028 Eigenvalues --- 0.24239 0.24635 0.24957 0.24997 0.25088 Eigenvalues --- 0.25195 0.25749 0.25844 0.26282 0.26380 Eigenvalues --- 0.29525 0.30054 0.30476 0.31371 0.32555 Eigenvalues --- 0.33678 0.34166 0.34793 0.34948 0.35000 Eigenvalues --- 0.35067 0.35122 0.35355 0.35845 0.35949 Eigenvalues --- 0.35985 0.35995 0.36032 0.36080 0.36182 Eigenvalues --- 0.36407 0.36489 0.36606 0.37184 0.38542 Eigenvalues --- 0.39157 0.40205 0.41310 0.42328 0.42920 Eigenvalues --- 0.43163 0.43810 0.46111 0.46279 0.46863 Eigenvalues --- 0.47141 0.47408 0.47622 0.47966 0.48308 Eigenvalues --- 0.48846 0.49438 0.50437 0.52223 0.52705 Eigenvalues --- 0.53499 0.53880 0.54539 0.55840 0.60177 Eigenvalues --- 0.63626 0.67445 1.28847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-5.69526862D-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= 2.12902983D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 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2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 0.00000 0.00000 1.24439 D6 -0.85038 0.00000 0.00000 0.00000 0.00000 -0.85038 D7 -2.93369 -0.00000 0.00000 0.00000 0.00000 -2.93369 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 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D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.112028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902622 8.103305 6.707140 2 9 0 -1.697555 11.031060 3.033309 3 9 0 2.321387 9.169082 -0.073989 4 8 0 1.177222 8.315216 4.492733 5 7 0 1.079574 11.286796 4.980645 6 7 0 2.365579 11.070344 5.324591 7 7 0 2.158114 13.025408 4.211695 8 7 0 -0.480595 7.326320 6.511782 9 7 0 3.577256 4.015123 12.028397 10 6 0 2.968198 12.140256 4.843203 11 6 0 0.976811 12.448668 4.315877 12 6 0 0.046915 10.313857 5.240960 13 6 0 0.063461 9.133612 4.239664 14 6 0 -1.258225 8.319399 4.395988 15 6 0 -1.262746 7.089746 3.487170 16 6 0 -1.428023 7.895495 5.824427 17 6 0 -2.170543 7.374885 8.072382 18 6 0 -0.877245 7.027819 7.795491 19 6 0 2.820835 4.525204 11.312922 20 6 0 0.069068 6.385242 8.712450 21 6 0 -0.209532 6.270326 10.078511 22 6 0 0.686243 5.659447 10.933964 23 6 0 1.889847 5.153183 10.432455 24 6 0 2.181533 5.265114 9.070321 25 6 0 1.275824 5.875737 8.223194 26 6 0 0.192924 9.629567 2.812041 27 6 0 1.221442 9.171289 1.995203 28 6 0 1.317947 9.627576 0.693818 29 6 0 0.424520 10.533179 0.153487 30 6 0 -0.603799 11.000354 0.960232 31 6 0 -0.697587 10.542467 2.259109 32 1 0 4.028962 12.289566 4.958840 33 1 0 0.036843 12.824715 3.947774 34 1 0 0.991242 7.853623 5.328409 35 1 0 -2.085157 8.975301 4.125423 36 1 0 -2.727355 7.232302 8.982130 37 1 0 -1.127874 6.671789 10.482423 38 1 0 0.464240 5.577299 11.987855 39 1 0 3.110943 4.872836 8.683911 40 1 0 1.495117 5.957156 7.169191 41 1 0 1.937589 8.464209 2.381894 42 1 0 0.535077 10.864567 -0.868056 43 1 0 -1.328207 11.713669 0.596309 44 1 0 -0.907553 10.831565 5.209651 45 1 0 0.199246 9.921157 6.243409 46 1 0 -0.412445 6.452168 3.721742 47 1 0 -2.178371 6.518441 3.627676 48 1 0 -1.197882 7.387575 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849843 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646895 4.215456 4.784679 0.000000 5 N 5.382684 3.401464 5.619265 3.012952 0.000000 6 N 6.202315 4.664822 5.723758 3.113664 1.348688 7 N 7.487683 4.498022 5.767581 4.819443 2.185705 8 N 2.551095 5.225501 7.390484 2.793355 4.523702 9 N 9.328335 12.568159 13.213942 9.002066 10.430075 10 C 7.364630 5.125942 5.781437 4.238084 2.077062 11 C 6.296851 3.287374 5.642207 4.142085 1.342544 12 C 3.966863 2.903666 5.893421 2.414954 1.442483 13 C 3.993447 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789325 2.437372 3.822639 15 C 3.752960 3.991116 5.463652 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955820 4.301271 17 C 1.711847 6.243684 9.474172 4.990555 5.951903 18 C 2.538372 6.275127 8.760421 4.097125 5.467301 19 C 8.171536 11.458360 12.307591 7.973747 9.425967 20 C 3.975418 7.547001 9.488109 4.770620 6.242814 21 C 4.688143 8.632130 10.857328 6.107829 7.267393 22 C 6.059574 9.846678 11.669030 6.984527 8.201449 23 C 6.748997 10.107733 11.256067 6.766579 8.246211 24 C 6.283994 9.205377 9.943788 5.591607 7.362093 25 C 4.971910 7.896407 8.987912 4.458376 6.311276 26 C 5.204198 2.363694 3.615463 2.349699 2.869739 27 C 6.352232 3.613441 2.343382 2.640544 3.661743 28 C 7.503110 4.066477 1.344111 4.021673 4.602903 29 C 7.741094 3.611711 2.347469 4.931022 4.929350 30 C 6.834064 2.344118 3.602760 4.781272 4.368010 31 C 5.531426 1.355745 4.055088 3.669419 3.334530 32 H 8.284214 6.171264 6.163002 4.913769 3.115271 33 H 6.208564 2.657363 5.895538 4.683270 2.125865 34 H 4.138287 4.753232 5.717134 0.972631 3.451872 35 H 2.844977 2.359892 6.090176 3.348693 4.011226 36 H 2.442324 7.132989 10.547711 6.047570 6.851533 37 H 4.410412 8.649687 11.382957 6.625006 7.512701 38 H 6.752957 10.705175 12.721556 8.011329 9.059690 39 H 7.106794 9.642338 9.786825 5.758058 7.679813 40 H 4.915237 7.283074 7.966357 3.581191 5.776458 41 H 6.501204 4.497481 2.583701 2.248555 3.931500 42 H 8.765041 4.498112 2.587686 5.970729 5.889148 43 H 7.270198 2.557605 4.499306 5.745326 5.020162 44 H 3.696780 2.323869 6.411455 3.345485 2.051426 45 H 3.625082 3.890306 6.706610 2.569114 2.057795 46 H 4.223723 4.805383 5.409532 2.567570 5.213884 47 H 3.538281 4.576919 6.401254 3.903426 5.931437 48 H 4.648455 3.724791 4.678699 3.272052 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688257 0.000000 9 N 9.807412 12.012495 7.606788 0.000000 10 C 1.318938 1.355924 6.152423 10.863506 0.000000 11 C 2.201354 1.318696 5.760597 11.720494 2.082982 12 C 2.440382 3.587346 3.289169 9.909928 3.468117 13 C 3.198084 4.419777 2.953781 9.960425 4.223940 14 C 4.643485 5.818235 2.463229 10.008114 5.715033 15 C 5.690871 6.889071 3.133051 10.287444 6.726616 16 C 4.972013 6.463535 1.301552 8.865628 6.189310 17 C 6.463991 8.097567 2.300816 7.744369 7.716412 18 C 5.741364 7.617616 1.376351 6.843713 7.045598 19 C 8.882918 11.095949 6.465032 1.159422 9.993398 20 C 6.221072 8.289313 2.455747 5.377765 7.516396 21 C 7.229877 9.255075 3.729631 4.819518 8.483071 22 C 7.972643 10.080311 4.867820 3.501363 9.181806 23 C 7.831309 10.037019 5.070818 2.586418 9.012312 24 C 6.911227 9.155815 4.228666 3.501534 8.108942 25 C 6.047595 8.245505 2.849233 4.820586 7.316603 26 C 3.620659 4.165662 4.409837 11.310036 4.258090 27 C 4.000035 4.543614 5.167236 11.523927 4.469568 28 C 4.962173 4.962519 6.509934 12.848222 5.123894 29 C 5.549465 5.068097 7.178516 13.908210 5.571933 30 C 5.279179 4.722396 6.658334 13.739685 5.397778 31 C 4.365641 4.258241 5.336283 12.502780 4.761140 32 H 2.094546 2.144705 6.883425 10.892616 1.077444 33 H 3.224353 2.147027 6.088861 12.467554 3.140560 34 H 3.498015 5.418117 1.960797 8.143181 4.745419 35 H 5.063226 5.866529 3.314886 10.914362 6.005709 36 H 7.351607 8.954604 3.340567 7.705718 8.582427 37 H 7.625925 9.512530 4.075950 5.620156 8.859048 38 H 8.842382 10.900101 5.825733 3.483232 10.019394 39 H 7.088703 9.347354 4.861777 3.484065 8.221120 40 H 5.504993 7.690678 2.492034 5.631934 6.768376 41 H 3.954058 4.919485 4.919185 10.748856 4.542413 42 H 6.460801 5.753899 8.246987 14.916040 6.337661 43 H 6.034448 5.190964 7.413508 14.629553 6.056169 44 H 3.283842 3.899638 3.763586 10.633565 4.107116 45 H 2.618751 4.195402 2.695809 8.930749 3.814718 46 H 5.622640 7.074978 2.924570 9.531916 6.711242 47 H 6.651829 7.841352 3.442845 10.486466 7.718128 48 H 5.879559 6.795512 4.132767 11.228115 6.760845 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439421 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892119 2.503783 1.499654 2.477765 17 C 7.054108 4.644527 4.772172 3.903883 4.682902 18 C 6.703047 4.263537 4.238301 3.656493 4.325978 19 C 10.730347 8.835828 8.880964 8.881364 9.192111 20 C 7.544467 5.242685 5.249703 4.912689 5.438162 21 C 8.531546 6.310135 6.508845 6.131029 6.725064 22 C 9.485622 7.381231 7.567783 7.321300 7.829372 23 C 9.564009 7.548548 7.584865 7.508277 7.869315 24 C 8.698249 6.686584 6.541158 6.558199 6.809105 25 C 7.652448 5.486424 5.286973 5.200038 5.508909 26 C 3.289884 2.527690 1.516852 2.516200 3.004241 27 C 4.023256 3.635920 2.525856 3.555030 3.567909 28 C 4.603721 4.771059 3.793516 4.696175 4.572021 29 C 4.615151 5.106179 4.334281 5.072600 5.081096 30 C 3.981997 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118834 6.635765 7.563472 33 H 1.077242 2.824330 3.702721 4.709137 5.898386 34 H 4.705302 2.636693 1.919509 2.479205 3.009008 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918664 5.584703 5.821908 4.936884 5.688584 37 H 8.707946 6.489817 6.815563 6.306845 7.009026 38 H 10.312017 8.254074 8.534779 8.253632 8.805205 39 H 9.001527 7.130701 6.869694 7.025291 7.144926 40 H 7.109837 4.979579 4.552103 4.566370 4.737705 41 H 4.532030 3.894881 2.722456 3.780314 3.654166 42 H 5.438536 6.153183 5.413634 6.115879 6.037336 43 H 4.437175 5.042144 4.676266 5.095442 5.453625 44 H 2.639068 1.086283 2.183297 2.663832 4.134528 45 H 3.272354 1.087347 2.157234 2.846544 4.213213 46 H 6.183935 4.175126 2.772161 2.157894 1.088367 47 H 6.752511 4.686126 3.498495 2.163429 1.088348 48 H 5.818473 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218343 0.000000 21 C 4.714141 3.014991 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195448 4.257304 1.426996 2.791349 24 C 5.521197 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257944 6.734672 27 C 4.828071 7.187819 6.530107 10.533948 7.362841 28 C 6.071541 8.466841 7.874730 11.876795 8.739044 29 C 6.522948 8.911682 8.507783 12.898492 9.517751 30 C 5.829227 8.135194 7.910535 12.682030 9.047037 31 C 4.500166 6.782133 6.560226 11.426211 7.714655 32 H 7.059446 8.501888 7.733268 10.105407 8.039365 33 H 5.474017 7.182311 7.017441 11.440188 8.010617 34 H 2.469945 4.213723 3.203075 7.088031 3.802405 35 H 2.117646 4.259943 4.326793 9.774061 5.691214 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718419 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876080 4.619403 2.667717 3.397234 40 H 3.756367 4.032713 2.677065 4.580232 2.144417 41 H 4.847867 7.102466 6.268456 9.800977 6.920218 42 H 7.580137 9.971444 9.579788 13.920792 10.586199 43 H 6.474692 8.684828 8.601673 13.554865 9.808988 44 H 3.044560 4.662511 4.599562 9.535250 5.743969 45 H 2.631892 3.929955 3.455314 7.854234 4.314603 46 H 2.745155 4.782299 4.140392 8.473093 5.014329 47 H 2.699077 4.526474 4.395803 9.382327 5.560904 48 H 3.427888 5.713597 5.374939 10.150516 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015488 9.053775 8.999349 7.884737 6.674166 27 C 8.706500 9.618780 9.369054 8.138628 7.046382 28 C 10.083490 11.000259 10.732582 9.483810 8.412466 29 C 10.820353 11.833869 11.693961 10.504738 9.356103 30 C 10.279670 11.387046 11.407484 10.316229 9.085444 31 C 8.923701 10.050472 10.126342 9.084734 7.825793 32 H 8.967001 9.530706 9.244687 8.346268 7.705387 33 H 8.978121 10.028441 10.214554 9.380178 8.252429 34 H 5.148995 6.027411 5.843899 4.703092 3.517499 35 H 6.802508 8.064229 8.377823 7.511468 6.139643 36 H 2.909790 4.235112 5.267327 5.289119 4.294379 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286203 9.086829 8.704982 7.418138 6.423309 42 H 11.894907 12.899760 12.734083 11.525452 10.396536 43 H 10.990613 12.148198 12.253392 11.212092 9.951472 44 H 6.708050 7.877737 8.206531 7.445307 6.197484 45 H 5.310713 6.356150 6.568091 5.796518 4.630765 46 H 6.362605 7.338369 7.212599 6.061774 4.842064 47 H 6.749160 7.894665 8.044834 7.085335 5.784749 48 H 7.780638 8.868282 8.852727 7.736749 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138047 5.137019 5.711935 6.258459 6.254071 33 H 3.394587 4.308519 4.738265 4.449499 3.558669 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234978 8.256502 9.528795 9.938564 9.113646 37 H 8.326327 9.154217 10.513587 11.135851 10.472977 38 H 10.034443 10.646277 12.028667 12.830222 12.335262 39 H 8.100628 8.172253 9.469106 10.584162 10.535701 40 H 5.845260 6.097188 7.445390 8.444304 8.269852 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176407 5.237199 4.263604 45 H 3.443741 4.433333 5.668831 6.124742 5.451743 46 H 3.360044 3.611668 4.716546 5.485218 5.324336 47 H 3.995924 4.610998 5.522544 5.912965 5.448126 48 H 2.664142 3.038843 3.795239 4.214881 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716745 0.000000 33 H 2.932513 4.152789 0.000000 34 H 4.416178 5.389055 5.246788 0.000000 35 H 2.804369 7.004384 4.399139 3.488491 0.000000 36 H 7.763773 9.349364 8.016272 5.250112 5.199815 37 H 9.098912 9.416069 9.050784 5.696599 6.828910 38 H 10.984136 10.352238 10.832848 7.057450 8.936649 39 H 9.376977 8.350257 9.752613 4.963630 8.038003 40 H 7.066961 7.169759 7.724471 2.690531 5.584988 41 H 3.358331 5.064369 5.007876 3.154415 4.414023 42 H 3.376739 6.941943 5.223279 6.904350 5.947250 43 H 2.129389 6.932719 3.785512 6.532424 4.530593 44 H 2.972098 5.153431 2.541036 3.533789 2.451126 45 H 4.130979 4.682543 3.704992 2.395658 3.255612 46 H 4.353292 7.438529 6.392363 2.552604 3.054035 47 H 4.500943 8.579561 6.691691 3.836880 2.508507 48 H 3.199557 7.594925 5.775274 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263491 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304105 4.943526 4.291545 0.000000 40 H 4.768859 4.285824 4.942320 2.465972 0.000000 41 H 8.175721 8.844682 10.138022 7.347798 5.422113 42 H 10.993770 12.213852 13.900888 11.566158 9.465818 43 H 9.610529 11.099367 13.062742 11.485310 9.182123 44 H 5.522497 6.719703 8.685228 7.982810 5.776892 45 H 4.826544 5.503533 7.206801 6.318194 4.271961 46 H 5.799922 6.801976 8.358385 6.287421 3.970986 47 H 5.429656 6.936470 8.818262 7.500025 5.133409 48 H 6.718191 8.072326 9.856942 7.990547 5.625192 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371374 6.436872 6.187919 4.651680 4.332073 47 H 4.720076 6.816394 6.074731 4.766621 4.906486 48 H 3.315714 5.103960 4.705251 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630944690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232419883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000004 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2375. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2375. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2681 2541. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000106 0.000005758 0.000002276 2 9 0.000002930 0.000004340 0.000002036 3 9 -0.000002818 -0.000002487 -0.000001288 4 8 -0.000001022 -0.000001338 -0.000000700 5 7 0.000004965 -0.000001198 0.000000068 6 7 0.000004699 -0.000003807 -0.000000923 7 7 0.000007488 -0.000003109 -0.000000326 8 7 -0.000001467 0.000001310 0.000000276 9 7 -0.000003687 -0.000007509 -0.000003375 10 6 0.000006263 -0.000004843 -0.000001075 11 6 0.000006438 -0.000000976 0.000000387 12 6 0.000003201 0.000000593 0.000000620 13 6 0.000000153 0.000000686 0.000000350 14 6 -0.000001132 0.000003250 0.000001104 15 6 -0.000004125 0.000003433 0.000000839 16 6 -0.000000869 0.000003213 0.000001197 17 6 -0.000000313 0.000004112 0.000001561 18 6 -0.000001088 0.000001774 0.000000518 19 6 -0.000003184 -0.000005977 -0.000002656 20 6 -0.000001621 -0.000000253 -0.000000276 21 6 -0.000000901 0.000000007 -0.000000097 22 6 -0.000001431 -0.000001880 -0.000000873 23 6 -0.000002659 -0.000004034 -0.000001902 24 6 -0.000003445 -0.000004247 -0.000002076 25 6 -0.000002948 -0.000002363 -0.000001294 26 6 0.000000214 0.000000804 0.000000387 27 6 -0.000001256 -0.000000913 -0.000000540 28 6 -0.000001397 -0.000000782 -0.000000454 29 6 -0.000000071 0.000000994 0.000000381 30 6 0.000001362 0.000002782 0.000001191 31 6 0.000001349 0.000002731 0.000001195 32 1 0.000006695 -0.000006807 -0.000001848 33 1 0.000006948 0.000000922 0.000001178 34 1 -0.000001379 -0.000001228 -0.000000589 35 1 -0.000000124 0.000004825 0.000001848 36 1 0.000000132 0.000004955 0.000001934 37 1 0.000000187 0.000001589 0.000000645 38 1 -0.000000782 -0.000001704 -0.000000731 39 1 -0.000004486 -0.000005899 -0.000002825 40 1 -0.000003552 -0.000002541 -0.000001406 41 1 -0.000002360 -0.000002311 -0.000001182 42 1 -0.000000220 0.000001036 0.000000373 43 1 0.000002446 0.000004186 0.000001923 44 1 0.000004106 0.000002392 0.000001411 45 1 0.000003178 0.000000076 0.000000422 46 1 -0.000005124 0.000001781 0.000000086 47 1 -0.000005078 0.000005113 0.000001381 48 1 -0.000004320 0.000003542 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007509 RMS 0.000002833 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 0.000000028 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 DE= 8.55D-11 DEPred=-3.11D-12 R=-2.75D+01 Trust test=-2.75D+01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00185 0.00234 0.00307 0.00347 0.00688 Eigenvalues --- 0.00844 0.01133 0.01347 0.01685 0.01766 Eigenvalues --- 0.01830 0.01890 0.01943 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02281 0.02282 Eigenvalues --- 0.02297 0.02313 0.02316 0.02327 0.02559 Eigenvalues --- 0.02598 0.02671 0.03841 0.04703 0.04829 Eigenvalues --- 0.04961 0.05120 0.05379 0.05456 0.05598 Eigenvalues --- 0.05697 0.05949 0.05973 0.06562 0.06939 Eigenvalues --- 0.07566 0.08337 0.08487 0.09606 0.12753 Eigenvalues --- 0.15035 0.15562 0.15789 0.15894 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16020 0.16082 0.16162 0.16427 0.17077 Eigenvalues --- 0.19179 0.19471 0.20641 0.22056 0.22243 Eigenvalues --- 0.22809 0.22894 0.23101 0.23613 0.24022 Eigenvalues --- 0.24222 0.24632 0.24956 0.25000 0.25080 Eigenvalues --- 0.25193 0.25738 0.25854 0.26327 0.26385 Eigenvalues --- 0.29566 0.30054 0.30494 0.31375 0.32566 Eigenvalues --- 0.33683 0.34144 0.34806 0.34953 0.35001 Eigenvalues --- 0.35072 0.35128 0.35360 0.35846 0.35950 Eigenvalues --- 0.35985 0.35995 0.36033 0.36082 0.36185 Eigenvalues --- 0.36407 0.36489 0.36606 0.37177 0.38545 Eigenvalues --- 0.39137 0.40189 0.41339 0.42326 0.42918 Eigenvalues --- 0.43179 0.43819 0.46110 0.46272 0.46871 Eigenvalues --- 0.47162 0.47412 0.47625 0.47960 0.48314 Eigenvalues --- 0.48844 0.49450 0.50452 0.52214 0.52708 Eigenvalues --- 0.53518 0.53878 0.54540 0.55825 0.60188 Eigenvalues --- 0.63643 0.67382 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.76248308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84941049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.138257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103278 6.707132 2 9 0 -1.697541 11.031074 3.033324 3 9 0 2.321368 9.169072 -0.074000 4 8 0 1.177218 8.315200 4.492724 5 7 0 1.079592 11.286784 4.980639 6 7 0 2.365603 11.070319 5.324555 7 7 0 2.158128 13.025399 4.211690 8 7 0 -0.480596 7.326327 6.511786 9 7 0 3.577263 4.015161 12.028416 10 6 0 2.968219 12.140234 4.843169 11 6 0 0.976823 12.448666 4.315889 12 6 0 0.046932 10.313849 5.240963 13 6 0 0.063462 9.133607 4.239663 14 6 0 -1.258229 8.319404 4.395991 15 6 0 -1.262764 7.089755 3.487166 16 6 0 -1.428026 7.895495 5.824428 17 6 0 -2.170556 7.374858 8.072373 18 6 0 -0.877251 7.027811 7.795490 19 6 0 2.820840 4.525233 11.312937 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209560 6.270282 10.078504 22 6 0 0.686218 5.659413 10.933962 23 6 0 1.889849 5.153201 10.432466 24 6 0 2.181558 5.265175 9.070340 25 6 0 1.275846 5.875787 8.223209 26 6 0 0.192923 9.629565 2.812042 27 6 0 1.221433 9.171281 1.995197 28 6 0 1.317937 9.627573 0.693813 29 6 0 0.424515 10.533186 0.153490 30 6 0 -0.603796 11.000367 0.960242 31 6 0 -0.697582 10.542476 2.259117 32 1 0 4.028987 12.289534 4.958784 33 1 0 0.036850 12.824725 3.947811 34 1 0 0.991239 7.853611 5.328402 35 1 0 -2.085157 8.975314 4.125431 36 1 0 -2.727372 7.232264 8.982117 37 1 0 -1.127924 6.671703 10.482408 38 1 0 0.464196 5.577233 11.987846 39 1 0 3.110990 4.872937 8.683939 40 1 0 1.495160 5.957238 7.169213 41 1 0 1.937575 8.464193 2.381882 42 1 0 0.535070 10.864577 -0.868052 43 1 0 -1.328198 11.713691 0.596325 44 1 0 -0.907534 10.831562 5.209665 45 1 0 0.199271 9.921145 6.243410 46 1 0 -0.412466 6.452169 3.721731 47 1 0 -2.178394 6.518456 3.627676 48 1 0 -1.197905 7.387588 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849856 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646903 4.215455 4.784678 0.000000 5 N 5.382715 3.401455 5.619261 3.012957 0.000000 6 N 6.202352 4.664806 5.723730 3.113661 1.348688 7 N 7.487711 4.498006 5.767585 4.819454 2.185704 8 N 2.551095 5.225496 7.390487 2.793354 4.523696 9 N 9.328336 12.568146 13.213953 9.002067 10.430054 10 C 7.364665 5.125923 5.781415 4.238087 2.077062 11 C 6.296874 3.287364 5.642222 4.142098 1.342544 12 C 3.966890 2.903665 5.893421 2.414955 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752943 3.991116 5.463651 2.909703 5.033106 16 C 1.731130 4.206514 7.104323 2.955822 4.301276 17 C 1.711847 6.243691 9.474175 4.990563 5.951928 18 C 2.538372 6.275127 8.760425 4.097130 5.467309 19 C 8.171537 11.458348 12.307602 7.973748 9.425949 20 C 3.975418 7.546996 9.488116 4.770624 6.242813 21 C 4.688142 8.632137 10.857344 6.107846 7.267423 22 C 6.059573 9.846681 11.669047 6.984542 8.201469 23 C 6.748998 10.107723 11.256076 6.766580 8.246197 24 C 6.283996 9.205356 9.943788 5.591594 7.362049 25 C 4.971912 7.896387 8.987910 4.458361 6.311233 26 C 5.204206 2.363694 3.615463 2.349699 2.869734 27 C 6.352236 3.613441 2.343382 2.640544 3.661741 28 C 7.503113 4.066477 1.344111 4.021672 4.602898 29 C 7.741098 3.611712 2.347469 4.931022 4.929341 30 C 6.834071 2.344119 3.602761 4.781272 4.368000 31 C 5.531435 1.355745 4.055088 3.669419 3.334520 32 H 8.284252 6.171243 6.162966 4.913770 3.115271 33 H 6.208581 2.657363 5.895574 4.683288 2.125866 34 H 4.138295 4.753230 5.717135 0.972631 3.451873 35 H 2.844977 2.359893 6.090175 3.348693 4.011223 36 H 2.442323 7.132997 10.547714 6.047580 6.851565 37 H 4.410410 8.649707 11.382980 6.625034 7.512760 38 H 6.752955 10.705184 12.721578 8.011350 9.059726 39 H 7.106797 9.642307 9.786817 5.758032 7.679743 40 H 4.915242 7.283044 7.966344 3.581154 5.776384 41 H 6.501206 4.497481 2.583700 2.248555 3.931501 42 H 8.765044 4.498112 2.587686 5.970729 5.889139 43 H 7.270205 2.557605 4.499306 5.745326 5.020151 44 H 3.696805 2.323871 6.411458 3.345485 2.051426 45 H 3.625120 3.890307 6.706607 2.569113 2.057796 46 H 4.223709 4.805382 5.409528 2.567568 5.213884 47 H 3.538254 4.576921 6.401252 3.903425 5.931437 48 H 4.648439 3.724791 4.678698 3.272053 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688253 0.000000 9 N 9.807402 12.012474 7.606790 0.000000 10 C 1.318938 1.355924 6.152423 10.863495 0.000000 11 C 2.201354 1.318697 5.760590 11.720468 2.082982 12 C 2.440383 3.587346 3.289159 9.909905 3.468117 13 C 3.198077 4.419780 2.953777 9.960419 4.223936 14 C 4.643481 5.818234 2.463231 10.008118 5.715030 15 C 5.690864 6.889072 3.133062 10.287465 6.726611 16 C 4.972022 6.463539 1.301552 8.865629 6.189317 17 C 6.464030 8.097592 2.300816 7.744370 7.716449 18 C 5.741384 7.617625 1.376351 6.843714 7.045616 19 C 8.882911 11.095933 6.465033 1.159422 9.993391 20 C 6.221084 8.289315 2.455748 5.377766 7.516408 21 C 7.229927 9.255110 3.729634 4.819518 8.483121 22 C 7.972683 10.080337 4.867822 3.501363 9.181847 23 C 7.831308 10.037008 5.070820 2.586418 9.012311 24 C 6.911185 9.155769 4.228666 3.501534 8.108899 25 C 6.047555 8.245463 2.849232 4.820586 7.316563 26 C 3.620639 4.165661 4.409835 11.310033 4.258075 27 C 4.000012 4.543618 5.167237 11.523932 4.469551 28 C 4.962145 4.962519 6.509935 12.848227 5.123871 29 C 5.549436 5.068088 7.178517 13.908211 5.571904 30 C 5.279152 4.722381 6.658332 13.739681 5.397750 31 C 4.365619 4.258230 5.336281 12.502774 4.761118 32 H 2.094545 2.144705 6.883428 10.892612 1.077444 33 H 3.224353 2.147027 6.088850 12.467522 3.140560 34 H 3.498014 5.418124 1.960797 8.143181 4.745423 35 H 5.063221 5.866523 3.314885 10.914362 6.005703 36 H 7.351655 8.954636 3.340567 7.705720 8.582472 37 H 7.626008 9.512597 4.075955 5.620156 8.859133 38 H 8.842443 10.900147 5.825736 3.483232 10.019458 39 H 7.088625 9.347278 4.861776 3.484066 8.221040 40 H 5.504909 7.690602 2.492032 5.631934 6.768295 41 H 3.954039 4.919496 4.919187 10.748865 4.542404 42 H 6.460771 5.753889 8.246988 14.916043 6.337630 43 H 6.034422 5.190945 7.413506 14.629546 6.056139 44 H 3.283843 3.899635 3.763571 10.633536 4.107116 45 H 2.618757 4.195402 2.695798 8.930721 3.814722 46 H 5.622634 7.074981 2.924585 9.531945 6.711239 47 H 6.651824 7.841352 3.442857 10.486492 7.718124 48 H 5.879547 6.795511 4.132776 11.228138 6.760835 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439427 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866896 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892122 2.503784 1.499654 2.477765 17 C 7.054126 4.644546 4.772180 3.903882 4.682893 18 C 6.703050 4.263539 4.238304 3.656495 4.325981 19 C 10.730325 8.835808 8.880960 8.881367 9.192132 20 C 7.544462 5.242679 5.249703 4.912691 5.438172 21 C 8.531569 6.310152 6.508858 6.131033 6.725066 22 C 9.485636 7.381239 7.567792 7.321304 7.829378 23 C 9.563992 7.548532 7.584861 7.508280 7.869333 24 C 8.698203 6.686544 6.541142 6.558201 6.809132 25 C 7.652405 5.486384 5.286956 5.200039 5.508935 26 C 3.289892 2.527690 1.516852 2.516199 3.004240 27 C 4.023271 3.635920 2.525856 3.555029 3.567907 28 C 4.603734 4.771059 3.793516 4.696174 4.572019 29 C 4.615157 5.106178 4.334281 5.072600 5.081096 30 C 3.981996 4.383985 3.832053 4.406837 4.702390 31 C 3.266114 3.081879 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118828 6.635761 7.563464 33 H 1.077242 2.824330 3.702734 4.709141 5.898396 34 H 4.705308 2.636690 1.919508 2.479206 3.009012 35 H 4.634239 2.753523 2.157469 1.089601 2.153844 36 H 7.918686 5.584726 5.821918 4.936883 5.688573 37 H 8.707997 6.489858 6.815587 6.306851 7.009019 38 H 10.312047 8.254095 8.534795 8.253637 8.805207 39 H 9.001456 7.130642 6.869667 7.025291 7.144960 40 H 7.109766 4.979515 4.552069 4.566370 4.737742 41 H 4.532048 3.894882 2.722456 3.780313 3.654163 42 H 5.438541 6.153182 5.413634 6.115879 6.037336 43 H 4.437169 5.042143 4.676266 5.095443 5.453625 44 H 2.639064 1.086283 2.183297 2.663830 4.134526 45 H 3.272352 1.087347 2.157235 2.846548 4.213217 46 H 6.183941 4.175126 2.772159 2.157894 1.088367 47 H 6.752513 4.686126 3.498494 2.163429 1.088348 48 H 5.818477 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195449 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191997 5.722688 10.257942 6.734673 27 C 4.828071 7.187823 6.530110 10.533952 7.362846 28 C 6.071541 8.466845 7.874733 11.876800 8.739049 29 C 6.522949 8.911686 8.507785 12.898493 9.517753 30 C 5.829227 8.135199 7.910537 12.682026 9.047037 31 C 4.500167 6.782139 6.560227 11.426205 7.714654 32 H 7.059455 8.501930 7.733292 10.105407 8.039384 33 H 5.474017 7.182319 7.017437 11.440159 8.010604 34 H 2.469947 4.213731 3.203080 7.088032 3.802408 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718414 2.721981 4.570542 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396647 39 H 6.157542 5.876083 4.619404 2.667717 3.397234 40 H 3.756368 4.032718 2.677066 4.580231 2.144417 41 H 4.847867 7.102471 6.268461 9.800985 6.920224 42 H 7.580138 9.971447 9.579791 13.920795 10.586202 43 H 6.474693 8.684834 8.601674 13.554859 9.808987 44 H 3.044558 4.662524 4.599557 9.535223 5.743956 45 H 2.631900 3.929983 3.455320 7.854209 4.314596 46 H 2.745156 4.782292 4.140398 8.473120 5.014344 47 H 2.699075 4.526458 4.395804 9.382351 5.560914 48 H 3.427887 5.713589 5.374942 10.150538 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015501 9.053786 8.999348 7.884724 6.674152 27 C 8.706515 9.618794 9.369058 8.138622 7.046373 28 C 10.083505 11.000273 10.732588 9.483805 8.412459 29 C 10.820365 11.833880 11.693963 10.504730 9.356094 30 C 10.279680 11.387054 11.407482 10.316216 9.085431 31 C 8.923711 10.050479 10.126338 9.084719 7.825778 32 H 8.967062 9.530758 9.244693 8.346227 7.705349 33 H 8.978131 10.028443 10.214530 9.380132 8.252386 34 H 5.149011 6.027424 5.843901 4.703080 3.517484 35 H 6.802510 8.064230 8.377822 7.511466 6.139641 36 H 2.909786 4.235110 5.267328 5.289123 4.294384 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286219 9.086845 8.704990 7.418135 6.423304 42 H 11.894920 12.899772 12.734086 11.525445 10.396529 43 H 10.990622 12.148205 12.253388 11.212077 9.951458 44 H 6.708058 7.877737 8.206508 7.445265 6.197443 45 H 5.310734 6.356159 6.568069 5.796470 4.630717 46 H 6.362611 7.338381 7.212623 6.061810 4.842098 47 H 6.749154 7.894667 8.044855 7.085372 5.784784 48 H 7.780642 8.868290 8.852746 7.736775 6.467232 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138027 5.136994 5.711900 6.258420 6.254035 33 H 3.394610 4.308549 4.738298 4.449529 3.558690 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234985 8.256507 9.528799 9.938568 9.113652 37 H 8.326350 9.154241 10.513610 11.135873 10.472998 38 H 10.034460 10.646297 12.028687 12.830239 12.335277 39 H 8.100606 8.172238 9.469093 10.584145 10.535679 40 H 5.845233 6.097166 7.445372 8.444285 8.269829 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899034 4.197837 5.176410 5.237202 4.263607 45 H 3.443740 4.433331 5.668829 6.124741 5.451742 46 H 3.360041 3.611664 4.716542 5.485215 5.324334 47 H 3.995924 4.610997 5.522543 5.912966 5.448128 48 H 2.664142 3.038843 3.795239 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716718 0.000000 33 H 2.932531 4.152789 0.000000 34 H 4.416178 5.389058 5.246796 0.000000 35 H 2.804370 7.004376 4.399139 3.488491 0.000000 36 H 7.763780 9.349416 8.016282 5.250121 5.199813 37 H 9.098933 9.416166 9.050819 5.696625 6.828914 38 H 10.984150 10.352316 10.832863 7.057469 8.936651 39 H 9.376953 8.350174 9.752547 4.963607 8.038000 40 H 7.066934 7.169675 7.724407 2.690492 5.584985 41 H 3.358331 5.064352 5.007907 3.154417 4.414022 42 H 3.376739 6.941900 5.223308 6.904351 5.947250 43 H 2.129389 6.932681 3.785527 6.532424 4.530594 44 H 2.972100 5.153432 2.541030 3.533784 2.451125 45 H 4.130979 4.682548 3.704987 2.395653 3.255617 46 H 4.353291 7.438523 6.392375 2.552610 3.054035 47 H 4.500944 8.579555 6.691698 3.836884 2.508507 48 H 3.199557 7.594911 5.775288 3.652356 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263479 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768867 4.285825 4.942320 2.465971 0.000000 41 H 8.175726 8.844707 10.138044 7.347786 5.422093 42 H 10.993774 12.213873 13.900905 11.566143 9.465800 43 H 9.610535 11.099387 13.062754 11.485287 9.182099 44 H 5.522513 6.719733 8.685238 7.982752 5.776833 45 H 4.826576 5.503583 7.206824 6.318125 4.271885 46 H 5.799913 6.801972 8.358391 6.287466 3.971035 47 H 5.429635 6.936449 8.818255 7.500074 5.133463 48 H 6.718180 8.072322 9.856946 7.990581 5.625226 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657836 6.246666 4.715720 0.000000 45 H 4.478371 7.181623 6.118492 1.767061 0.000000 46 H 3.371370 6.436869 6.187919 4.651679 4.332075 47 H 4.720074 6.816394 6.074734 4.766619 4.906490 48 H 3.315713 5.103960 4.705251 4.427657 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630680206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232155387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000002 -0.000013 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2390 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3555 3307. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000220 0.000005787 0.000002239 2 9 0.000002957 0.000004336 0.000001998 3 9 -0.000002752 -0.000002501 -0.000001357 4 8 -0.000001153 -0.000001389 -0.000000558 5 7 0.000004556 -0.000001312 0.000000072 6 7 0.000004570 -0.000003787 -0.000000866 7 7 0.000007501 -0.000003180 -0.000000317 8 7 -0.000001433 0.000001273 0.000000303 9 7 -0.000003698 -0.000007512 -0.000003405 10 6 0.000006427 -0.000004616 -0.000001167 11 6 0.000006640 -0.000001057 0.000000408 12 6 0.000003236 0.000000602 0.000000599 13 6 0.000000307 0.000000948 0.000000217 14 6 -0.000001126 0.000003230 0.000001154 15 6 -0.000004138 0.000003415 0.000000833 16 6 -0.000001116 0.000003249 0.000000984 17 6 -0.000000161 0.000004123 0.000001556 18 6 -0.000001186 0.000001646 0.000000779 19 6 -0.000003004 -0.000006113 -0.000002452 20 6 -0.000001670 -0.000000182 -0.000000279 21 6 -0.000000807 -0.000000015 -0.000000182 22 6 -0.000001539 -0.000001756 -0.000000870 23 6 -0.000002834 -0.000003937 -0.000001928 24 6 -0.000003485 -0.000004263 -0.000002274 25 6 -0.000002998 -0.000002364 -0.000001256 26 6 0.000000060 0.000000946 0.000000217 27 6 -0.000001466 -0.000000836 -0.000000315 28 6 -0.000001381 -0.000000800 -0.000000473 29 6 -0.000000132 0.000001068 0.000000337 30 6 0.000001287 0.000002731 0.000001412 31 6 0.000001668 0.000002437 0.000001203 32 1 0.000006675 -0.000006795 -0.000001823 33 1 0.000006998 0.000000870 0.000001182 34 1 -0.000001309 -0.000001161 -0.000000692 35 1 -0.000000098 0.000004789 0.000001884 36 1 0.000000167 0.000004941 0.000001935 37 1 0.000000207 0.000001659 0.000000662 38 1 -0.000000734 -0.000001682 -0.000000735 39 1 -0.000004459 -0.000005966 -0.000002825 40 1 -0.000003561 -0.000002589 -0.000001421 41 1 -0.000002323 -0.000002305 -0.000001181 42 1 -0.000000199 0.000001033 0.000000349 43 1 0.000002426 0.000004202 0.000001892 44 1 0.000004192 0.000002357 0.000001441 45 1 0.000003195 0.000000068 0.000000385 46 1 -0.000005144 0.000001784 0.000000074 47 1 -0.000005075 0.000005106 0.000001376 48 1 -0.000004308 0.000003517 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007512 RMS 0.000002835 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 0.000000068 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= -9.50D-11 DEPred=-1.14D-11 R= 8.35D+00 Trust test= 8.35D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00295 0.00350 0.00692 Eigenvalues --- 0.00840 0.01128 0.01340 0.01686 0.01761 Eigenvalues --- 0.01828 0.01887 0.01943 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02283 Eigenvalues --- 0.02297 0.02313 0.02316 0.02327 0.02548 Eigenvalues --- 0.02595 0.02670 0.03825 0.04703 0.04833 Eigenvalues --- 0.04961 0.05123 0.05378 0.05449 0.05598 Eigenvalues --- 0.05696 0.05927 0.05975 0.06553 0.06902 Eigenvalues --- 0.07557 0.08311 0.08477 0.09602 0.12740 Eigenvalues --- 0.14977 0.15539 0.15772 0.15894 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16020 0.16081 0.16162 0.16415 0.17089 Eigenvalues --- 0.19187 0.19465 0.20620 0.22057 0.22246 Eigenvalues --- 0.22806 0.22884 0.23105 0.23611 0.24028 Eigenvalues --- 0.24236 0.24634 0.24957 0.24998 0.25088 Eigenvalues --- 0.25195 0.25741 0.25848 0.26301 0.26381 Eigenvalues --- 0.29533 0.30053 0.30460 0.31336 0.32546 Eigenvalues --- 0.33676 0.34154 0.34797 0.34950 0.34998 Eigenvalues --- 0.35068 0.35124 0.35357 0.35845 0.35950 Eigenvalues --- 0.35986 0.35996 0.36033 0.36080 0.36180 Eigenvalues --- 0.36407 0.36489 0.36607 0.37190 0.38545 Eigenvalues --- 0.39129 0.40167 0.41348 0.42338 0.42921 Eigenvalues --- 0.43139 0.43782 0.46108 0.46273 0.46860 Eigenvalues --- 0.47132 0.47404 0.47623 0.47962 0.48311 Eigenvalues --- 0.48847 0.49439 0.50444 0.52207 0.52681 Eigenvalues --- 0.53471 0.53865 0.54539 0.55837 0.60181 Eigenvalues --- 0.63616 0.67423 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.01418835D-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= 2.21582342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49197 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 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0.00000 0.00000 0.00000 1.85418 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 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0.00000 3.13377 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.197678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902612 8.103323 6.707144 2 9 0 -1.697564 11.031045 3.033299 3 9 0 2.321408 9.169098 -0.073978 4 8 0 1.177226 8.315224 4.492739 5 7 0 1.079557 11.286804 4.980648 6 7 0 2.365561 11.070362 5.324603 7 7 0 2.158091 13.025422 4.211703 8 7 0 -0.480594 7.326313 6.511779 9 7 0 3.577248 4.015094 12.028386 10 6 0 2.968177 12.140277 4.843218 11 6 0 0.976791 12.448675 4.315878 12 6 0 0.046904 10.313859 5.240959 13 6 0 0.063461 9.133613 4.239664 14 6 0 -1.258221 8.319392 4.395985 15 6 0 -1.262731 7.089737 3.487169 16 6 0 -1.428020 7.895492 5.824424 17 6 0 -2.170533 7.374905 8.072387 18 6 0 -0.877240 7.027825 7.795492 19 6 0 2.820829 4.525181 11.312913 20 6 0 0.069071 6.385242 8.712449 21 6 0 -0.209504 6.270373 10.078518 22 6 0 0.686268 5.659488 10.933969 23 6 0 1.889844 5.153168 10.432449 24 6 0 2.181505 5.265053 9.070305 25 6 0 1.275799 5.875683 8.223180 26 6 0 0.192927 9.629567 2.812042 27 6 0 1.221452 9.171297 1.995208 28 6 0 1.317961 9.627584 0.693824 29 6 0 0.424528 10.533179 0.153488 30 6 0 -0.603799 11.000346 0.960228 31 6 0 -0.697589 10.542459 2.259104 32 1 0 4.028939 12.289595 4.958862 33 1 0 0.036823 12.824712 3.947766 34 1 0 0.991246 7.853629 5.328414 35 1 0 -2.085156 8.975289 4.125415 36 1 0 -2.727341 7.232330 8.982139 37 1 0 -1.127823 6.671881 10.482438 38 1 0 0.464286 5.577377 11.987868 39 1 0 3.110894 4.872731 8.683886 40 1 0 1.495072 5.957067 7.169170 41 1 0 1.937604 8.464224 2.381904 42 1 0 0.535087 10.864567 -0.868055 43 1 0 -1.328210 11.713655 0.596301 44 1 0 -0.907567 10.831561 5.209644 45 1 0 0.199231 9.921161 6.243409 46 1 0 -0.412428 6.452163 3.721748 47 1 0 -2.178355 6.518427 3.627672 48 1 0 -1.197862 7.387564 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849828 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646888 4.215455 4.784679 0.000000 5 N 5.382659 3.401468 5.619262 3.012952 0.000000 6 N 6.202289 4.664826 5.723760 3.113667 1.348688 7 N 7.487657 4.498028 5.767578 4.819444 2.185705 8 N 2.551095 5.225502 7.390484 2.793355 4.523707 9 N 9.328334 12.568166 13.213936 9.002067 10.430093 10 C 7.364603 5.125948 5.781438 4.238086 2.077062 11 C 6.296825 3.287378 5.642202 4.142085 1.342544 12 C 3.966839 2.903667 5.893420 2.414954 1.442483 13 C 3.993438 2.856007 4.868993 1.405090 2.493540 14 C 2.844673 3.066430 5.789328 2.437372 3.822640 15 C 3.752973 3.991113 5.463658 2.909704 5.033107 16 C 1.731130 4.206510 7.104325 2.955819 4.301267 17 C 1.711847 6.243674 9.474172 4.990548 5.951881 18 C 2.538371 6.275124 8.760419 4.097121 5.467294 19 C 8.171535 11.458366 12.307586 7.973747 9.425983 20 C 3.975418 7.547000 9.488107 4.770617 6.242814 21 C 4.688144 8.632116 10.857315 6.107811 7.267361 22 C 6.059574 9.846668 11.669017 6.984513 8.201427 23 C 6.748996 10.107737 11.256062 6.766578 8.246222 24 C 6.283992 9.205394 9.943795 5.591622 7.362138 25 C 4.971908 7.896424 8.987920 4.458393 6.311320 26 C 5.204191 2.363694 3.615463 2.349699 2.869739 27 C 6.352229 3.613440 2.343382 2.640545 3.661742 28 C 7.503108 4.066477 1.344111 4.021673 4.602902 29 C 7.741090 3.611711 2.347469 4.931022 4.929349 30 C 6.834057 2.344118 3.602760 4.781272 4.368011 31 C 5.531417 1.355745 4.055088 3.669419 3.334531 32 H 8.284188 6.171270 6.163005 4.913773 3.115271 33 H 6.208540 2.657365 5.895529 4.683268 2.125865 34 H 4.138282 4.753232 5.717134 0.972631 3.451873 35 H 2.844976 2.359889 6.090178 3.348693 4.011226 36 H 2.442325 7.132977 10.547710 6.047562 6.851508 37 H 4.410413 8.649658 11.382935 6.624977 7.512638 38 H 6.752958 10.705157 12.721536 8.011307 9.059649 39 H 7.106792 9.642366 9.786840 5.758085 7.679885 40 H 4.915233 7.283104 7.966377 3.581231 5.776537 41 H 6.501204 4.497481 2.583701 2.248555 3.931497 42 H 8.765038 4.498112 2.587686 5.970729 5.889147 43 H 7.270189 2.557604 4.499306 5.745326 5.020164 44 H 3.696755 2.323868 6.411452 3.345485 2.051426 45 H 3.625054 3.890306 6.706610 2.569115 2.057795 46 H 4.223735 4.805382 5.409541 2.567572 5.213886 47 H 3.538304 4.576915 6.401260 3.903427 5.931438 48 H 4.648467 3.724789 4.678704 3.272050 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850555 6.688263 0.000000 9 N 9.807431 12.012517 7.606787 0.000000 10 C 1.318938 1.355924 6.152428 10.863527 0.000000 11 C 2.201353 1.318696 5.760603 11.720514 2.082982 12 C 2.440382 3.587346 3.289175 9.909942 3.468117 13 C 3.198086 4.419778 2.953783 9.960428 4.223941 14 C 4.643487 5.818236 2.463228 10.008111 5.715035 15 C 5.690873 6.889073 3.133045 10.287430 6.726619 16 C 4.972009 6.463532 1.301552 8.865627 6.189306 17 C 6.463967 8.097544 2.300816 7.744368 7.716388 18 C 5.741355 7.617608 1.376351 6.843713 7.045589 19 C 8.882934 11.095968 6.465031 1.159422 9.993416 20 C 6.221070 8.289313 2.455747 5.377765 7.516395 21 C 7.229838 9.255037 3.729628 4.819519 8.483030 22 C 7.972614 10.080284 4.867817 3.501363 9.181775 23 C 7.831320 10.037032 5.070817 2.586419 9.012324 24 C 6.911279 9.155867 4.228667 3.501534 8.108997 25 C 6.047645 8.245554 2.849235 4.820586 7.316654 26 C 3.620662 4.165664 4.409837 11.310038 4.258093 27 C 4.000038 4.543613 5.167237 11.523926 4.469570 28 C 4.962176 4.962519 6.509935 12.848219 5.123897 29 C 5.549469 5.068098 7.178517 13.908210 5.571937 30 C 5.279183 4.722399 6.658334 13.739688 5.397783 31 C 4.365645 4.258245 5.336284 12.502784 4.761145 32 H 2.094546 2.144705 6.883430 10.892638 1.077444 33 H 3.224352 2.147027 6.088865 12.467574 3.140560 34 H 3.498017 5.418119 1.960797 8.143181 4.745421 35 H 5.063227 5.866530 3.314887 10.914363 6.005711 36 H 7.351578 8.954575 3.340567 7.705717 8.582396 37 H 7.625852 9.512457 4.075944 5.620158 8.858971 38 H 8.842332 10.900050 5.825730 3.483232 10.019339 39 H 7.088789 9.347439 4.861779 3.484065 8.221212 40 H 5.505085 7.690764 2.492038 5.631935 6.768470 41 H 3.954058 4.919482 4.919186 10.748852 4.542413 42 H 6.460805 5.753901 8.246987 14.916039 6.337666 43 H 6.034453 5.190969 7.413508 14.629557 6.056175 44 H 3.283841 3.899638 3.763593 10.633581 4.107115 45 H 2.618750 4.195402 2.695816 8.930766 3.814717 46 H 5.622644 7.074981 2.924561 9.531897 6.711247 47 H 6.651831 7.841354 3.442839 10.486451 7.718130 48 H 5.879562 6.795514 4.132760 11.228100 6.760848 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439421 1.547852 0.000000 14 C 4.696028 2.528879 1.560204 0.000000 15 C 5.866893 3.896907 2.549993 1.529058 0.000000 16 C 5.365659 2.892115 2.503782 1.499654 2.477766 17 C 7.054088 4.644509 4.772164 3.903883 4.682911 18 C 6.703041 4.263532 4.238298 3.656493 4.325977 19 C 10.730365 8.835841 8.880967 8.881362 9.192099 20 C 7.544469 5.242687 5.249702 4.912687 5.438157 21 C 8.531514 6.310111 6.508829 6.131025 6.725066 22 C 9.485600 7.381215 7.567771 7.321296 7.829370 23 C 9.564022 7.548558 7.584866 7.508274 7.869303 24 C 8.698295 6.686618 6.541174 6.558199 6.809085 25 C 7.652492 5.486459 5.286991 5.200038 5.508889 26 C 3.289884 2.527690 1.516851 2.516201 3.004242 27 C 4.023254 3.635919 2.525856 3.555032 3.567913 28 C 4.603719 4.771058 3.793516 4.696177 4.572025 29 C 4.615149 5.106178 4.334281 5.072601 5.081099 30 C 3.981998 4.383986 3.832053 4.406837 4.702391 31 C 3.266117 3.081880 2.546893 3.134102 3.707940 32 H 3.123194 4.454180 5.118836 6.635767 7.563476 33 H 1.077242 2.824329 3.702719 4.709135 5.898384 34 H 4.705304 2.636695 1.919510 2.479206 3.009007 35 H 4.634243 2.753522 2.157470 1.089601 2.153845 36 H 7.918638 5.584683 5.821900 4.936884 5.688595 37 H 8.707882 6.489768 6.815534 6.306838 7.009036 38 H 10.311975 8.254045 8.534760 8.253627 8.805208 39 H 9.001601 7.130754 6.869721 7.025292 7.144898 40 H 7.109913 4.979642 4.552138 4.566373 4.737673 41 H 4.532026 3.894880 2.722456 3.780317 3.654171 42 H 5.438534 6.153182 5.413634 6.115880 6.037340 43 H 4.437177 5.042144 4.676266 5.095441 5.453625 44 H 2.639068 1.086283 2.183297 2.663831 4.134526 45 H 3.272354 1.087347 2.157234 2.846544 4.213212 46 H 6.183937 4.175127 2.772162 2.157894 1.088367 47 H 6.752511 4.686125 3.498495 2.163429 1.088349 48 H 5.818474 4.236237 2.805442 2.165462 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715907 6.598153 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218343 0.000000 21 C 4.714139 3.014993 2.496360 3.708416 1.398908 22 C 5.964678 4.392336 3.763900 2.446753 2.417190 23 C 6.305747 5.195447 4.257304 1.426996 2.791348 24 C 5.521198 4.938375 3.753457 2.446515 2.417698 25 C 4.140567 3.761331 2.479098 3.709100 1.398295 26 C 3.835223 6.191985 5.722682 10.257946 6.734670 27 C 4.828071 7.187815 6.530105 10.533946 7.362839 28 C 6.071541 8.466838 7.874728 11.876792 8.739042 29 C 6.522948 8.911678 8.507781 12.898491 9.517749 30 C 5.829225 8.135188 7.910532 12.682032 9.047036 31 C 4.500163 6.782125 6.560222 11.426214 7.714653 32 H 7.059443 8.501863 7.733258 10.105425 8.039362 33 H 5.474013 7.182292 7.017436 11.440206 8.010619 34 H 2.469944 4.213717 3.203071 7.088031 3.802402 35 H 2.117645 4.259942 4.326793 9.774062 5.691214 36 H 3.478388 1.076109 2.207448 6.598739 2.934315 37 H 4.825394 2.718424 2.721979 4.570543 2.155824 38 H 6.851461 5.050184 4.634599 2.667579 3.396647 39 H 6.157544 5.876076 4.619403 2.667717 3.397234 40 H 3.756368 4.032707 2.677063 4.580233 2.144417 41 H 4.847868 7.102465 6.268454 9.800973 6.920215 42 H 7.580137 9.971441 9.579786 13.920791 10.586197 43 H 6.474689 8.684821 8.601670 13.554869 9.808987 44 H 3.044557 4.662495 4.599559 9.535265 5.743972 45 H 2.631887 3.929932 3.455307 7.854250 4.314605 46 H 2.745155 4.782306 4.140390 8.473075 5.014321 47 H 2.699080 4.526490 4.395806 9.382313 5.560901 48 H 3.427888 5.713604 5.374938 10.150502 6.475014 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782820 2.421685 1.397505 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015473 9.053763 8.999349 7.884750 6.674180 27 C 8.706485 9.618767 9.369052 8.138638 7.046393 28 C 10.083476 11.000246 10.732580 9.483819 8.412476 29 C 10.820339 11.833856 11.693960 10.504749 9.356114 30 C 10.279656 11.387034 11.407485 10.316242 9.085457 31 C 8.923686 10.050460 10.126343 9.084749 7.825807 32 H 8.966956 9.530670 9.244699 8.346327 7.705441 33 H 8.978093 10.028423 10.214567 9.380220 8.252468 34 H 5.148979 6.027398 5.843898 4.703105 3.517515 35 H 6.802505 8.064226 8.377822 7.511470 6.139646 36 H 2.909795 4.235115 5.267325 5.289114 4.294373 37 H 1.080588 2.125970 3.378655 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383945 2.136443 1.079649 41 H 8.286188 9.086815 8.704978 7.418146 6.423320 42 H 11.894894 12.899748 12.734081 11.525461 10.396547 43 H 10.990598 12.148187 12.253394 11.212106 9.951486 44 H 6.708030 7.877726 8.206543 7.445340 6.197517 45 H 5.310685 6.356133 6.568103 5.796559 4.630808 46 H 6.362606 7.338365 7.212583 6.061748 4.842038 47 H 6.749172 7.894671 8.044822 7.085308 5.784721 48 H 7.780639 8.868279 8.852714 7.736729 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138052 5.137023 5.711940 6.258466 6.254078 33 H 3.394583 4.308511 4.738257 4.449492 3.558664 34 H 3.181729 3.591588 4.973237 5.854999 5.614894 35 H 2.709740 3.938256 4.876732 4.949923 4.039020 36 H 7.234971 8.256498 9.528792 9.938559 9.113640 37 H 8.326300 9.154192 10.513563 11.135826 10.472950 38 H 10.034424 10.646258 12.028648 12.830203 12.335244 39 H 8.100653 8.172274 9.469125 10.584183 10.535725 40 H 5.845289 6.097214 7.445413 8.444327 8.269878 41 H 2.141715 1.078127 2.141724 3.396441 3.861580 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159096 1.079826 44 H 2.899030 4.197832 5.176405 5.237196 4.263601 45 H 3.443741 4.433333 5.668831 6.124742 5.451743 46 H 3.360047 3.611674 4.716553 5.485223 5.324338 47 H 3.995925 4.611002 5.522548 5.912968 5.448126 48 H 2.664143 3.038846 3.795243 4.214884 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716751 0.000000 33 H 2.932510 4.152789 0.000000 34 H 4.416178 5.389057 5.246787 0.000000 35 H 2.804368 7.004385 4.399138 3.488492 0.000000 36 H 7.763765 9.349331 8.016249 5.250105 5.199815 37 H 9.098884 9.415986 9.050727 5.696573 6.828903 38 H 10.984117 10.352176 10.832813 7.057431 8.936645 39 H 9.377003 8.350358 9.752679 4.963653 8.038008 40 H 7.066989 7.169857 7.724538 2.690571 5.584993 41 H 3.358331 5.064371 5.007869 3.154416 4.414025 42 H 3.376739 6.941950 5.223271 6.904350 5.947250 43 H 2.129389 6.932727 3.785510 6.532424 4.530591 44 H 2.972096 5.153431 2.541035 3.533791 2.451125 45 H 4.130979 4.682542 3.704992 2.395661 3.255611 46 H 4.353294 7.438535 6.392362 2.552603 3.054035 47 H 4.500942 8.579565 6.691689 3.836881 2.508506 48 H 3.199557 7.594930 5.775272 3.652348 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263505 0.000000 38 H 4.686124 2.449300 0.000000 39 H 6.304098 4.943527 4.291545 0.000000 40 H 4.768849 4.285824 4.942320 2.465974 0.000000 41 H 8.175719 8.844659 10.138002 7.347816 5.422139 42 H 10.993767 12.213827 13.900869 11.566177 9.465840 43 H 9.610521 11.099340 13.062723 11.485335 9.182148 44 H 5.522478 6.719658 8.685203 7.982860 5.776947 45 H 4.826518 5.503477 7.206769 6.318256 4.272035 46 H 5.799931 6.801985 8.358386 6.287386 3.970944 47 H 5.429675 6.936497 8.818277 7.499985 5.133362 48 H 6.718201 8.072333 9.856942 7.990521 5.625165 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246660 4.715714 0.000000 45 H 4.478374 7.181625 6.118492 1.767061 0.000000 46 H 3.371383 6.436877 6.187921 4.651680 4.332073 47 H 4.720082 6.816396 6.074730 4.766619 4.906485 48 H 3.315718 5.103964 4.705251 4.427656 4.777048 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704147 0.0657453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632812753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234287916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000018 0.000024 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3189 386. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 5 cycles NFock= 5 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 0.000000077 0.000005714 0.000002293 2 9 0.000002953 0.000004370 0.000002021 3 9 -0.000002741 -0.000002531 -0.000001345 4 8 -0.000000745 -0.000001327 -0.000000765 5 7 0.000004899 -0.000001145 0.000000123 6 7 0.000004805 -0.000003903 -0.000000898 7 7 0.000007588 -0.000003124 -0.000000276 8 7 -0.000001529 0.000001290 0.000000247 9 7 -0.000003647 -0.000007571 -0.000003330 10 6 0.000006158 -0.000004688 -0.000001113 11 6 0.000006385 -0.000001209 0.000000279 12 6 0.000003143 0.000000573 0.000000614 13 6 -0.000000152 0.000000772 0.000000326 14 6 -0.000000942 0.000003370 0.000001078 15 6 -0.000004189 0.000003439 0.000000845 16 6 -0.000000874 0.000003185 0.000001345 17 6 -0.000000295 0.000004106 0.000001529 18 6 -0.000001068 0.000001800 0.000000574 19 6 -0.000003394 -0.000005756 -0.000002888 20 6 -0.000001646 -0.000000248 -0.000000373 21 6 -0.000000861 -0.000000022 -0.000000025 22 6 -0.000001335 -0.000001949 -0.000000926 23 6 -0.000002604 -0.000004099 -0.000001833 24 6 -0.000003463 -0.000004242 -0.000001927 25 6 -0.000002917 -0.000002376 -0.000001275 26 6 0.000000266 0.000000745 0.000000429 27 6 -0.000001189 -0.000000976 -0.000000512 28 6 -0.000001602 -0.000000638 -0.000000438 29 6 0.000000059 0.000000919 0.000000351 30 6 0.000001353 0.000002779 0.000001252 31 6 0.000001250 0.000002805 0.000001107 32 1 0.000006687 -0.000006828 -0.000001852 33 1 0.000006967 0.000001022 0.000001215 34 1 -0.000001461 -0.000001307 -0.000000537 35 1 -0.000000134 0.000004804 0.000001845 36 1 0.000000115 0.000004986 0.000001948 37 1 0.000000170 0.000001550 0.000000658 38 1 -0.000000802 -0.000001698 -0.000000761 39 1 -0.000004503 -0.000005874 -0.000002840 40 1 -0.000003519 -0.000002536 -0.000001420 41 1 -0.000002373 -0.000002308 -0.000001183 42 1 -0.000000229 0.000001032 0.000000394 43 1 0.000002444 0.000004187 0.000001921 44 1 0.000004126 0.000002407 0.000001430 45 1 0.000003228 0.000000068 0.000000384 46 1 -0.000005091 0.000001786 0.000000101 47 1 -0.000005055 0.000005127 0.000001389 48 1 -0.000004311 0.000003523 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007588 RMS 0.000002834 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 0.000000066 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= 1.56D-10 DEPred=-5.20D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00191 0.00233 0.00306 0.00333 0.00687 Eigenvalues --- 0.00845 0.01136 0.01352 0.01686 0.01765 Eigenvalues --- 0.01829 0.01892 0.01943 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02285 Eigenvalues --- 0.02297 0.02313 0.02316 0.02327 0.02561 Eigenvalues --- 0.02598 0.02673 0.03851 0.04707 0.04829 Eigenvalues --- 0.04957 0.05122 0.05372 0.05456 0.05598 Eigenvalues --- 0.05697 0.05935 0.05971 0.06565 0.06940 Eigenvalues --- 0.07575 0.08354 0.08489 0.09599 0.12756 Eigenvalues --- 0.15016 0.15554 0.15813 0.15892 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16020 0.16083 0.16162 0.16433 0.17081 Eigenvalues --- 0.19179 0.19479 0.20582 0.22056 0.22229 Eigenvalues --- 0.22813 0.22889 0.23097 0.23618 0.24020 Eigenvalues --- 0.24212 0.24630 0.24956 0.25000 0.25075 Eigenvalues --- 0.25195 0.25735 0.25868 0.26354 0.26398 Eigenvalues --- 0.29574 0.30055 0.30500 0.31373 0.32543 Eigenvalues --- 0.33698 0.34163 0.34814 0.34954 0.34999 Eigenvalues --- 0.35075 0.35129 0.35360 0.35848 0.35950 Eigenvalues --- 0.35987 0.35996 0.36033 0.36084 0.36186 Eigenvalues --- 0.36406 0.36489 0.36608 0.37198 0.38543 Eigenvalues --- 0.39136 0.40202 0.41320 0.42342 0.42923 Eigenvalues --- 0.43182 0.43810 0.46114 0.46269 0.46890 Eigenvalues --- 0.47175 0.47414 0.47629 0.47959 0.48322 Eigenvalues --- 0.48844 0.49474 0.50468 0.52211 0.52705 Eigenvalues --- 0.53519 0.53882 0.54537 0.55804 0.60186 Eigenvalues --- 0.63628 0.67350 1.28908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-8.89065772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57307 0.42693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49197 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 -0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 0.00000 2.77038 R32 2.69663 -0.00000 -0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 -0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85418 -0.00000 -0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12745 -0.00000 -0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 -0.00000 0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 -0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 -0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 -0.00000 0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21679 -0.00000 -0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 -0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 -0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89601 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 -0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 -0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 -0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 -0.00000 -0.00000 0.00000 0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 -0.00000 0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 -0.00000 0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 -0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 -0.00000 0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 -0.00000 0.00000 0.00000 1.89409 A39 1.98588 0.00000 -0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 -0.00000 0.00000 -0.00000 2.15101 A41 2.14625 -0.00000 0.00000 -0.00000 0.00000 2.14625 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10521 -0.00000 -0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 -0.00000 0.00000 0.00000 2.11559 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 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D115 0.00434 -0.00000 -0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.250099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902621 8.103308 6.707142 2 9 0 -1.697555 11.031059 3.033307 3 9 0 2.321389 9.169082 -0.073988 4 8 0 1.177222 8.315218 4.492734 5 7 0 1.079572 11.286797 4.980645 6 7 0 2.365577 11.070346 5.324593 7 7 0 2.158114 13.025408 4.211695 8 7 0 -0.480595 7.326320 6.511783 9 7 0 3.577256 4.015119 12.028395 10 6 0 2.968196 12.140259 4.843206 11 6 0 0.976810 12.448669 4.315876 12 6 0 0.046914 10.313858 5.240960 13 6 0 0.063460 9.133613 4.239664 14 6 0 -1.258225 8.319399 4.395989 15 6 0 -1.262745 7.089745 3.487171 16 6 0 -1.428023 7.895496 5.824427 17 6 0 -2.170542 7.374888 8.072383 18 6 0 -0.877245 7.027821 7.795492 19 6 0 2.820835 4.525201 11.312921 20 6 0 0.069068 6.385242 8.712450 21 6 0 -0.209531 6.270326 10.078511 22 6 0 0.686244 5.659447 10.933964 23 6 0 1.889847 5.153181 10.432454 24 6 0 2.181532 5.265112 9.070320 25 6 0 1.275823 5.875736 8.223193 26 6 0 0.192924 9.629567 2.812041 27 6 0 1.221442 9.171289 1.995203 28 6 0 1.317948 9.627575 0.693818 29 6 0 0.424521 10.533178 0.153487 30 6 0 -0.603799 11.000352 0.960231 31 6 0 -0.697587 10.542466 2.259108 32 1 0 4.028961 12.289568 4.958844 33 1 0 0.036843 12.824714 3.947771 34 1 0 0.991241 7.853624 5.328409 35 1 0 -2.085157 8.975301 4.125422 36 1 0 -2.727353 7.232307 8.982132 37 1 0 -1.127873 6.671790 10.482424 38 1 0 0.464242 5.577299 11.987855 39 1 0 3.110942 4.872833 8.683908 40 1 0 1.495116 5.957155 7.169190 41 1 0 1.937590 8.464210 2.381896 42 1 0 0.535078 10.864565 -0.868057 43 1 0 -1.328207 11.713666 0.596307 44 1 0 -0.907554 10.831566 5.209650 45 1 0 0.199244 9.921158 6.243409 46 1 0 -0.412443 6.452168 3.721744 47 1 0 -2.178370 6.518439 3.627678 48 1 0 -1.197881 7.387573 2.442200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849842 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646894 4.215455 4.784679 0.000000 5 N 5.382681 3.401465 5.619265 3.012951 0.000000 6 N 6.202311 4.664823 5.723760 3.113665 1.348688 7 N 7.487681 4.498023 5.767581 4.819443 2.185704 8 N 2.551095 5.225502 7.390484 2.793355 4.523703 9 N 9.328335 12.568160 13.213939 9.002066 10.430077 10 C 7.364627 5.125943 5.781440 4.238084 2.077062 11 C 6.296848 3.287374 5.642205 4.142084 1.342544 12 C 3.966860 2.903666 5.893421 2.414954 1.442483 13 C 3.993446 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789325 2.437372 3.822639 15 C 3.752961 3.991115 5.463653 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955820 4.301270 17 C 1.711847 6.243684 9.474172 4.990554 5.951901 18 C 2.538372 6.275128 8.760420 4.097125 5.467301 19 C 8.171536 11.458361 12.307589 7.973746 9.425969 20 C 3.975418 7.547001 9.488108 4.770620 6.242814 21 C 4.688144 8.632131 10.857327 6.107828 7.267393 22 C 6.059574 9.846679 11.669029 6.984527 8.201450 23 C 6.748997 10.107734 11.256065 6.766578 8.246212 24 C 6.283994 9.205377 9.943786 5.591607 7.362095 25 C 4.971910 7.896407 8.987911 4.458376 6.311277 26 C 5.204198 2.363694 3.615463 2.349699 2.869739 27 C 6.352231 3.613440 2.343382 2.640544 3.661743 28 C 7.503110 4.066477 1.344111 4.021672 4.602904 29 C 7.741094 3.611711 2.347469 4.931022 4.929350 30 C 6.834064 2.344118 3.602760 4.781272 4.368011 31 C 5.531426 1.355745 4.055088 3.669419 3.334530 32 H 8.284211 6.171266 6.163005 4.913770 3.115271 33 H 6.208563 2.657363 5.895536 4.683269 2.125865 34 H 4.138286 4.753232 5.717133 0.972631 3.451872 35 H 2.844977 2.359892 6.090176 3.348694 4.011226 36 H 2.442323 7.132988 10.547710 6.047569 6.851531 37 H 4.410412 8.649688 11.382956 6.625006 7.512701 38 H 6.752957 10.705176 12.721554 8.011328 9.059691 39 H 7.106794 9.642338 9.786822 5.758058 7.679815 40 H 4.915237 7.283075 7.966356 3.581191 5.776460 41 H 6.501204 4.497480 2.583701 2.248555 3.931500 42 H 8.765041 4.498112 2.587686 5.970729 5.889148 43 H 7.270197 2.557605 4.499306 5.745326 5.020163 44 H 3.696778 2.323869 6.411455 3.345485 2.051426 45 H 3.625079 3.890306 6.706610 2.569114 2.057795 46 H 4.223725 4.805382 5.409532 2.567570 5.213884 47 H 3.538283 4.576920 6.401254 3.903426 5.931437 48 H 4.648456 3.724791 4.678700 3.272053 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688258 0.000000 9 N 9.807413 12.012496 7.606788 0.000000 10 C 1.318938 1.355924 6.152424 10.863507 0.000000 11 C 2.201354 1.318696 5.760598 11.720496 2.082982 12 C 2.440382 3.587346 3.289170 9.909930 3.468117 13 C 3.198085 4.419777 2.953782 9.960425 4.223940 14 C 4.643485 5.818235 2.463229 10.008113 5.715034 15 C 5.690872 6.889071 3.133050 10.287441 6.726617 16 C 4.972012 6.463535 1.301552 8.865628 6.189309 17 C 6.463988 8.097565 2.300816 7.744370 7.716409 18 C 5.741363 7.617615 1.376351 6.843714 7.045597 19 C 8.882919 11.095951 6.465032 1.159422 9.993399 20 C 6.221071 8.289313 2.455747 5.377765 7.516396 21 C 7.229876 9.255075 3.729631 4.819519 8.483070 22 C 7.972643 10.080312 4.867820 3.501363 9.181806 23 C 7.831309 10.037020 5.070818 2.586418 9.012313 24 C 6.911228 9.155817 4.228665 3.501534 8.108944 25 C 6.047596 8.245506 2.849233 4.820586 7.316604 26 C 3.620661 4.165662 4.409837 11.310035 4.258091 27 C 4.000037 4.543614 5.167236 11.523926 4.469569 28 C 4.962176 4.962520 6.509934 12.848220 5.123896 29 C 5.549468 5.068098 7.178516 13.908209 5.571935 30 C 5.279181 4.722397 6.658334 13.739685 5.397780 31 C 4.365642 4.258242 5.336284 12.502780 4.761142 32 H 2.094546 2.144705 6.883426 10.892617 1.077444 33 H 3.224353 2.147027 6.088862 12.467557 3.140560 34 H 3.498016 5.418118 1.960797 8.143181 4.745420 35 H 5.063226 5.866529 3.314886 10.914362 6.005710 36 H 7.351603 8.954601 3.340567 7.705720 8.582423 37 H 7.625923 9.512529 4.075950 5.620157 8.859047 38 H 8.842381 10.900101 5.825733 3.483232 10.019393 39 H 7.088705 9.347356 4.861776 3.484065 8.221122 40 H 5.504995 7.690680 2.492034 5.631934 6.768378 41 H 3.954059 4.919484 4.919185 10.748854 4.542415 42 H 6.460804 5.753900 8.246987 14.916039 6.337664 43 H 6.034450 5.190966 7.413508 14.629553 6.056171 44 H 3.283841 3.899638 3.763588 10.633567 4.107116 45 H 2.618750 4.195402 2.695810 8.930751 3.814717 46 H 5.622641 7.074977 2.924569 9.531913 6.711242 47 H 6.651829 7.841353 3.442844 10.486463 7.718128 48 H 5.879561 6.795513 4.132766 11.228113 6.760847 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439420 1.547852 0.000000 14 C 4.696027 2.528879 1.560203 0.000000 15 C 5.866891 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892118 2.503783 1.499654 2.477765 17 C 7.054107 4.644525 4.772171 3.903883 4.682903 18 C 6.703047 4.263537 4.238301 3.656494 4.325977 19 C 10.730350 8.835830 8.880964 8.881363 9.192109 20 C 7.544468 5.242686 5.249704 4.912689 5.438161 21 C 8.531547 6.310136 6.508845 6.131029 6.725063 22 C 9.485624 7.381232 7.567783 7.321300 7.829370 23 C 9.564011 7.548550 7.584865 7.508276 7.869313 24 C 8.698251 6.686586 6.541159 6.558198 6.809103 25 C 7.652450 5.486426 5.286974 5.200037 5.508907 26 C 3.289883 2.527690 1.516852 2.516200 3.004241 27 C 4.023255 3.635920 2.525855 3.555030 3.567909 28 C 4.603720 4.771059 3.793516 4.696175 4.572021 29 C 4.615150 5.106179 4.334281 5.072600 5.081096 30 C 3.981997 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118835 6.635765 7.563473 33 H 1.077242 2.824330 3.702721 4.709136 5.898385 34 H 4.705302 2.636694 1.919509 2.479204 3.009007 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918662 5.584701 5.821907 4.936884 5.688585 37 H 8.707947 6.489818 6.815563 6.306846 7.009026 38 H 10.312018 8.254075 8.534779 8.253632 8.805204 39 H 9.001529 7.130703 6.869694 7.025290 7.144923 40 H 7.109838 4.979581 4.552103 4.566369 4.737702 41 H 4.532029 3.894881 2.722456 3.780314 3.654166 42 H 5.438536 6.153183 5.413634 6.115879 6.037337 43 H 4.437175 5.042144 4.676266 5.095442 5.453625 44 H 2.639068 1.086283 2.183297 2.663832 4.134528 45 H 3.272354 1.087347 2.157234 2.846544 4.213213 46 H 6.183934 4.175126 2.772160 2.157894 1.088367 47 H 6.752510 4.686126 3.498494 2.163429 1.088348 48 H 5.818473 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714141 3.014991 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938378 3.753457 2.446515 2.417699 25 C 4.140566 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257944 6.734672 27 C 4.828071 7.187818 6.530106 10.533947 7.362841 28 C 6.071541 8.466840 7.874730 11.876793 8.739044 29 C 6.522948 8.911682 8.507783 12.898491 9.517750 30 C 5.829226 8.135194 7.910535 12.682030 9.047038 31 C 4.500166 6.782132 6.560226 11.426211 7.714655 32 H 7.059446 8.501885 7.733267 10.105407 8.039364 33 H 5.474017 7.182310 7.017442 11.440191 8.010619 34 H 2.469944 4.213722 3.203075 7.088031 3.802405 35 H 2.117645 4.259943 4.326794 9.774061 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825399 2.718419 2.721980 4.570542 2.155825 38 H 6.851463 5.050182 4.634599 2.667579 3.396647 39 H 6.157542 5.876080 4.619404 2.667717 3.397234 40 H 3.756367 4.032713 2.677065 4.580232 2.144417 41 H 4.847866 7.102466 6.268456 9.800975 6.920217 42 H 7.580137 9.971444 9.579788 13.920791 10.586199 43 H 6.474692 8.684828 8.601673 13.554866 9.808989 44 H 3.044560 4.662510 4.599563 9.535252 5.743970 45 H 2.631891 3.929953 3.455314 7.854237 4.314604 46 H 2.745155 4.782300 4.140392 8.473090 5.014328 47 H 2.699077 4.526475 4.395802 9.382324 5.560902 48 H 3.427888 5.713597 5.374939 10.150514 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015488 9.053775 8.999348 7.884737 6.674165 27 C 8.706499 9.618779 9.369053 8.138627 7.046381 28 C 10.083490 11.000258 10.732581 9.483809 8.412464 29 C 10.820353 11.833868 11.693961 10.504738 9.356102 30 C 10.279670 11.387046 11.407484 10.316229 9.085444 31 C 8.923701 10.050472 10.126342 9.084734 7.825793 32 H 8.967000 9.530705 9.244687 8.346269 7.705387 33 H 8.978123 10.028443 10.214557 9.380180 8.252431 34 H 5.148995 6.027410 5.843899 4.703092 3.517499 35 H 6.802509 8.064229 8.377823 7.511467 6.139643 36 H 2.909791 4.235113 5.267328 5.289119 4.294379 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286202 9.086827 8.704980 7.418136 6.423308 42 H 11.894907 12.899760 12.734082 11.525450 10.396535 43 H 10.990613 12.148199 12.253393 11.212092 9.951472 44 H 6.708052 7.877740 8.206534 7.445309 6.197486 45 H 5.310714 6.356151 6.568093 5.796521 4.630768 46 H 6.362604 7.338368 7.212596 6.061771 4.842062 47 H 6.749158 7.894663 8.044831 7.085332 5.784745 48 H 7.780637 8.868281 8.852725 7.736746 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138049 5.137022 5.711938 6.258462 6.254074 33 H 3.394586 4.308516 4.738263 4.449497 3.558667 34 H 3.181728 3.591587 4.973236 5.854998 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234977 8.256501 9.528794 9.938563 9.113646 37 H 8.326327 9.154217 10.513587 11.135851 10.472978 38 H 10.034443 10.646276 12.028667 12.830222 12.335263 39 H 8.100628 8.172252 9.469105 10.584161 10.535700 40 H 5.845260 6.097187 7.445389 8.444303 8.269852 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899031 4.197835 5.176407 5.237198 4.263604 45 H 3.443741 4.433333 5.668831 6.124743 5.451743 46 H 3.360043 3.611667 4.716545 5.485217 5.324335 47 H 3.995924 4.610998 5.522545 5.912966 5.448127 48 H 2.664142 3.038844 3.795240 4.214881 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716747 0.000000 33 H 2.932512 4.152789 0.000000 34 H 4.416178 5.389056 5.246788 0.000000 35 H 2.804369 7.004384 4.399140 3.488490 0.000000 36 H 7.763772 9.349359 8.016271 5.250111 5.199815 37 H 9.098913 9.416066 9.050787 5.696599 6.828911 38 H 10.984137 10.352236 10.832851 7.057450 8.936649 39 H 9.376977 8.350260 9.752615 4.963630 8.038003 40 H 7.066961 7.169760 7.724473 2.690531 5.584987 41 H 3.358331 5.064372 5.007874 3.154415 4.414023 42 H 3.376739 6.941947 5.223277 6.904350 5.947250 43 H 2.129389 6.932722 3.785511 6.532424 4.530593 44 H 2.972098 5.153431 2.541036 3.533790 2.451126 45 H 4.130979 4.682542 3.704992 2.395659 3.255611 46 H 4.353292 7.438530 6.392362 2.552603 3.054035 47 H 4.500943 8.579562 6.691691 3.836879 2.508507 48 H 3.199557 7.594928 5.775274 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263492 0.000000 38 H 4.686118 2.449298 0.000000 39 H 6.304105 4.943526 4.291545 0.000000 40 H 4.768859 4.285824 4.942320 2.465972 0.000000 41 H 8.175720 8.844681 10.138021 7.347796 5.422112 42 H 10.993770 12.213852 13.900888 11.566156 9.465817 43 H 9.610528 11.099368 13.062743 11.485310 9.182122 44 H 5.522496 6.719704 8.685230 7.982812 5.776894 45 H 4.826541 5.503534 7.206802 6.318197 4.271964 46 H 5.799923 6.801976 8.358383 6.287418 3.970983 47 H 5.429657 6.936470 8.818260 7.500021 5.133405 48 H 6.718192 8.072326 9.856941 7.990544 5.625190 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478373 7.181626 6.118493 1.767061 0.000000 46 H 3.371374 6.436871 6.187919 4.651680 4.332072 47 H 4.720077 6.816394 6.074732 4.766621 4.906485 48 H 3.315714 5.103961 4.705251 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630911393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232386587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000018 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1212 314. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000017 0.000005818 0.000002262 2 9 0.000002858 0.000004369 0.000002083 3 9 -0.000002875 -0.000002460 -0.000001234 4 8 -0.000001060 -0.000001375 -0.000000665 5 7 0.000004871 -0.000001311 0.000000089 6 7 0.000004882 -0.000003779 -0.000000884 7 7 0.000007461 -0.000003148 -0.000000308 8 7 -0.000001480 0.000001228 0.000000505 9 7 -0.000003685 -0.000007518 -0.000003374 10 6 0.000006199 -0.000004890 -0.000001080 11 6 0.000006522 -0.000000746 0.000000295 12 6 0.000003108 0.000000521 0.000000617 13 6 0.000000323 0.000000710 0.000000465 14 6 -0.000001160 0.000003191 0.000001071 15 6 -0.000004110 0.000003403 0.000000830 16 6 -0.000000869 0.000003189 0.000001212 17 6 -0.000000132 0.000004067 0.000001555 18 6 -0.000001066 0.000001770 0.000000437 19 6 -0.000003062 -0.000006063 -0.000002534 20 6 -0.000001666 -0.000000206 -0.000000320 21 6 -0.000000854 0.000000022 -0.000000197 22 6 -0.000001497 -0.000001812 -0.000000833 23 6 -0.000002757 -0.000003972 -0.000001953 24 6 -0.000003475 -0.000004246 -0.000002225 25 6 -0.000003017 -0.000002363 -0.000001242 26 6 0.000000174 0.000000804 0.000000433 27 6 -0.000001150 -0.000000940 -0.000000663 28 6 -0.000001439 -0.000000724 -0.000000525 29 6 -0.000000054 0.000000956 0.000000450 30 6 0.000001455 0.000002745 0.000001091 31 6 0.000001333 0.000002778 0.000001109 32 1 0.000006673 -0.000006802 -0.000001846 33 1 0.000006931 0.000000892 0.000001172 34 1 -0.000001376 -0.000001181 -0.000000637 35 1 -0.000000161 0.000004866 0.000001836 36 1 0.000000133 0.000004955 0.000001927 37 1 0.000000195 0.000001628 0.000000662 38 1 -0.000000753 -0.000001690 -0.000000722 39 1 -0.000004481 -0.000005937 -0.000002815 40 1 -0.000003561 -0.000002572 -0.000001387 41 1 -0.000002357 -0.000002314 -0.000001156 42 1 -0.000000227 0.000001026 0.000000416 43 1 0.000002434 0.000004184 0.000001936 44 1 0.000004095 0.000002397 0.000001404 45 1 0.000003190 0.000000068 0.000000426 46 1 -0.000005129 0.000001791 0.000000092 47 1 -0.000005084 0.000005120 0.000001386 48 1 -0.000004316 0.000003555 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007518 RMS 0.000002834 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 0.000000046 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= -3.23D-11 DEPred=-3.25D-11 R= 9.93D-01 Trust test= 9.93D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00210 0.00237 0.00282 0.00339 0.00693 Eigenvalues --- 0.00842 0.01130 0.01345 0.01686 0.01763 Eigenvalues --- 0.01829 0.01889 0.01944 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02284 Eigenvalues --- 0.02297 0.02313 0.02316 0.02328 0.02554 Eigenvalues --- 0.02597 0.02674 0.03823 0.04705 0.04829 Eigenvalues --- 0.04961 0.05123 0.05380 0.05456 0.05597 Eigenvalues --- 0.05696 0.05941 0.05989 0.06552 0.06912 Eigenvalues --- 0.07558 0.08312 0.08476 0.09604 0.12748 Eigenvalues --- 0.14988 0.15560 0.15789 0.15896 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16020 0.16082 0.16163 0.16435 0.17084 Eigenvalues --- 0.19191 0.19459 0.20648 0.22056 0.22250 Eigenvalues --- 0.22798 0.22895 0.23096 0.23611 0.24033 Eigenvalues --- 0.24246 0.24640 0.24954 0.24999 0.25080 Eigenvalues --- 0.25200 0.25753 0.25857 0.26313 0.26394 Eigenvalues --- 0.29550 0.30051 0.30500 0.31372 0.32545 Eigenvalues --- 0.33675 0.34157 0.34807 0.34951 0.35000 Eigenvalues --- 0.35068 0.35121 0.35355 0.35846 0.35950 Eigenvalues --- 0.35987 0.35996 0.36036 0.36080 0.36179 Eigenvalues --- 0.36406 0.36490 0.36615 0.37207 0.38574 Eigenvalues --- 0.39121 0.40188 0.41351 0.42342 0.42918 Eigenvalues --- 0.43174 0.43850 0.46104 0.46266 0.46887 Eigenvalues --- 0.47152 0.47404 0.47623 0.47967 0.48305 Eigenvalues --- 0.48845 0.49462 0.50480 0.52215 0.52753 Eigenvalues --- 0.53503 0.53850 0.54524 0.55833 0.60191 Eigenvalues --- 0.63620 0.67411 1.28892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.61555056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09646827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49197 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -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 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.162210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902612 8.103324 6.707144 2 9 0 -1.697560 11.031047 3.033302 3 9 0 2.321410 9.169098 -0.073977 4 8 0 1.177227 8.315220 4.492739 5 7 0 1.079557 11.286804 4.980646 6 7 0 2.365565 11.070360 5.324585 7 7 0 2.158080 13.025429 4.211702 8 7 0 -0.480594 7.326310 6.511779 9 7 0 3.577247 4.015095 12.028388 10 6 0 2.968173 12.140281 4.843202 11 6 0 0.976781 12.448679 4.315885 12 6 0 0.046907 10.313856 5.240960 13 6 0 0.063463 9.133610 4.239665 14 6 0 -1.258220 8.319391 4.395985 15 6 0 -1.262731 7.089736 3.487169 16 6 0 -1.428020 7.895491 5.824425 17 6 0 -2.170533 7.374905 8.072387 18 6 0 -0.877241 7.027824 7.795492 19 6 0 2.820828 4.525181 11.312915 20 6 0 0.069069 6.385241 8.712449 21 6 0 -0.209505 6.270373 10.078518 22 6 0 0.686267 5.659489 10.933970 23 6 0 1.889843 5.153168 10.432450 24 6 0 2.181503 5.265051 9.070306 25 6 0 1.275797 5.875681 8.223181 26 6 0 0.192929 9.629566 2.812043 27 6 0 1.221454 9.171295 1.995209 28 6 0 1.317963 9.627584 0.693825 29 6 0 0.424533 10.533182 0.153490 30 6 0 -0.603793 11.000349 0.960231 31 6 0 -0.697585 10.542461 2.259106 32 1 0 4.028937 12.289599 4.958835 33 1 0 0.036809 12.824719 3.947786 34 1 0 0.991245 7.853624 5.328412 35 1 0 -2.085154 8.975289 4.125415 36 1 0 -2.727341 7.232332 8.982139 37 1 0 -1.127824 6.671882 10.482438 38 1 0 0.464285 5.577379 11.987869 39 1 0 3.110892 4.872728 8.683887 40 1 0 1.495070 5.957063 7.169171 41 1 0 1.937604 8.464220 2.381904 42 1 0 0.535092 10.864571 -0.868052 43 1 0 -1.328204 11.713660 0.596304 44 1 0 -0.907566 10.831556 5.209649 45 1 0 0.199239 9.921157 6.243410 46 1 0 -0.412429 6.452161 3.721748 47 1 0 -2.178355 6.518427 3.627671 48 1 0 -1.197862 7.387563 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849828 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646889 4.215456 4.784679 0.000000 5 N 5.382659 3.401461 5.619260 3.012956 0.000000 6 N 6.202295 4.664816 5.723742 3.113666 1.348688 7 N 7.487654 4.498015 5.767582 4.819452 2.185704 8 N 2.551095 5.225503 7.390485 2.793356 4.523710 9 N 9.328335 12.568164 13.213936 9.002066 10.430095 10 C 7.364606 5.125934 5.781425 4.238089 2.077062 11 C 6.296819 3.287370 5.642213 4.142094 1.342544 12 C 3.966839 2.903667 5.893419 2.414954 1.442483 13 C 3.993438 2.856007 4.868993 1.405091 2.493540 14 C 2.844673 3.066432 5.789328 2.437372 3.822639 15 C 3.752974 3.991116 5.463659 2.909704 5.033107 16 C 1.731130 4.206510 7.104325 2.955819 4.301268 17 C 1.711847 6.243674 9.474172 4.990548 5.951882 18 C 2.538371 6.275123 8.760420 4.097121 5.467296 19 C 8.171535 11.458364 12.307586 7.973746 9.425985 20 C 3.975418 7.546999 9.488107 4.770617 6.242817 21 C 4.688144 8.632114 10.857315 6.107811 7.267363 22 C 6.059574 9.846666 11.669017 6.984512 8.201428 23 C 6.748996 10.107735 11.256062 6.766577 8.246225 24 C 6.283992 9.205393 9.943795 5.591621 7.362141 25 C 4.971908 7.896423 8.987921 4.458393 6.311323 26 C 5.204191 2.363695 3.615463 2.349700 2.869736 27 C 6.352230 3.613441 2.343382 2.640545 3.661741 28 C 7.503109 4.066477 1.344111 4.021673 4.602899 29 C 7.741091 3.611712 2.347469 4.931022 4.929344 30 C 6.834058 2.344119 3.602760 4.781272 4.368004 31 C 5.531417 1.355745 4.055088 3.669419 3.334525 32 H 8.284193 6.171255 6.162984 4.913774 3.115271 33 H 6.208529 2.657362 5.895553 4.683279 2.125866 34 H 4.138281 4.753233 5.717134 0.972631 3.451879 35 H 2.844976 2.359890 6.090177 3.348694 4.011224 36 H 2.442324 7.132976 10.547710 6.047563 6.851508 37 H 4.410413 8.649656 11.382935 6.624977 7.512640 38 H 6.752958 10.705155 12.721536 8.011306 9.059651 39 H 7.106792 9.642365 9.786841 5.758084 7.679888 40 H 4.915233 7.283104 7.966379 3.581231 5.776541 41 H 6.501204 4.497481 2.583700 2.248555 3.931499 42 H 8.765039 4.498112 2.587686 5.970729 5.889141 43 H 7.270190 2.557605 4.499306 5.745327 5.020156 44 H 3.696749 2.323871 6.411455 3.345485 2.051426 45 H 3.625059 3.890308 6.706607 2.569113 2.057796 46 H 4.223735 4.805384 5.409542 2.567571 5.213886 47 H 3.538304 4.576918 6.401261 3.903426 5.931437 48 H 4.648467 3.724792 4.678705 3.272050 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850563 6.688266 0.000000 9 N 9.807442 12.012525 7.606787 0.000000 10 C 1.318938 1.355924 6.152435 10.863541 0.000000 11 C 2.201354 1.318696 5.760604 11.720515 2.082982 12 C 2.440383 3.587346 3.289174 9.909938 3.468117 13 C 3.198082 4.419780 2.953783 9.960426 4.223940 14 C 4.643485 5.818235 2.463228 10.008111 5.715033 15 C 5.690870 6.889074 3.133044 10.287431 6.726617 16 C 4.972013 6.463532 1.301552 8.865627 6.189309 17 C 6.463977 8.097543 2.300816 7.744369 7.716395 18 C 5.741365 7.617611 1.376351 6.843713 7.045597 19 C 8.882946 11.095976 6.465031 1.159422 9.993430 20 C 6.221082 8.289318 2.455747 5.377765 7.516406 21 C 7.229851 9.255040 3.729628 4.819519 8.483041 22 C 7.972627 10.080288 4.867817 3.501363 9.181788 23 C 7.831332 10.037039 5.070817 2.586419 9.012338 24 C 6.911290 9.155875 4.228666 3.501534 8.109010 25 C 6.047656 8.245562 2.849234 4.820586 7.316667 26 C 3.620650 4.165663 4.409837 11.310036 4.258084 27 C 4.000023 4.543617 5.167237 11.523925 4.469560 28 C 4.962158 4.962519 6.509935 12.848219 5.123882 29 C 5.549449 5.068092 7.178517 13.908209 5.571917 30 C 5.279165 4.722389 6.658335 13.739687 5.397764 31 C 4.365630 4.258237 5.336284 12.502782 4.761130 32 H 2.094545 2.144705 6.883439 10.892659 1.077444 33 H 3.224353 2.147027 6.088864 12.467570 3.140560 34 H 3.498023 5.418129 1.960797 8.143180 4.745430 35 H 5.063224 5.866525 3.314887 10.914362 6.005706 36 H 7.351589 8.954573 3.340566 7.705717 8.582403 37 H 7.625865 9.512458 4.075944 5.620158 8.858982 38 H 8.842345 10.900053 5.825729 3.483232 10.019351 39 H 7.088799 9.347450 4.861779 3.484065 8.221226 40 H 5.505095 7.690774 2.492038 5.631935 6.768482 41 H 3.954047 4.919491 4.919186 10.748852 4.542409 42 H 6.460784 5.753893 8.246988 14.916039 6.337644 43 H 6.034435 5.190954 7.413509 14.629555 6.056154 44 H 3.283843 3.899636 3.763588 10.633574 4.107115 45 H 2.618754 4.195402 2.695816 8.930761 3.814720 46 H 5.622641 7.074985 2.924560 9.531898 6.711246 47 H 6.651828 7.841354 3.442839 10.486452 7.718128 48 H 5.879554 6.795515 4.132760 11.228100 6.760842 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439425 1.547852 0.000000 14 C 4.696027 2.528879 1.560204 0.000000 15 C 5.866895 3.896907 2.549993 1.529058 0.000000 16 C 5.365658 2.892114 2.503782 1.499654 2.477766 17 C 7.054083 4.644508 4.772163 3.903883 4.682911 18 C 6.703040 4.263530 4.238297 3.656492 4.325977 19 C 10.730366 8.835838 8.880965 8.881361 9.192099 20 C 7.544468 5.242684 5.249701 4.912687 5.438157 21 C 8.531511 6.310108 6.508828 6.131024 6.725067 22 C 9.485598 7.381211 7.567769 7.321295 7.829371 23 C 9.564023 7.548555 7.584865 7.508274 7.869304 24 C 8.698298 6.686615 6.541173 6.558199 6.809085 25 C 7.652495 5.486457 5.286990 5.200038 5.508889 26 C 3.289889 2.527690 1.516852 2.516201 3.004243 27 C 4.023264 3.635919 2.525856 3.555032 3.567914 28 C 4.603727 4.771058 3.793516 4.696177 4.572027 29 C 4.615153 5.106178 4.334281 5.072602 5.081102 30 C 3.981996 4.383985 3.832053 4.406838 4.702394 31 C 3.266115 3.081879 2.546893 3.134103 3.707943 32 H 3.123194 4.454180 5.118833 6.635765 7.563472 33 H 1.077242 2.824329 3.702727 4.709136 5.898390 34 H 4.705312 2.636696 1.919509 2.479204 3.009004 35 H 4.634239 2.753522 2.157469 1.089601 2.153845 36 H 7.918632 5.584681 5.821899 4.936884 5.688595 37 H 8.707877 6.489766 6.815533 6.306838 7.009036 38 H 10.311972 8.254041 8.534759 8.253627 8.805209 39 H 9.001606 7.130752 6.869720 7.025292 7.144899 40 H 7.109919 4.979640 4.552138 4.566373 4.737673 41 H 4.532039 3.894880 2.722456 3.780317 3.654171 42 H 5.438537 6.153181 5.413634 6.115881 6.037342 43 H 4.437171 5.042143 4.676266 5.095442 5.453628 44 H 2.639066 1.086283 2.183297 2.663828 4.134525 45 H 3.272353 1.087347 2.157234 2.846546 4.213213 46 H 6.183941 4.175126 2.772161 2.157894 1.088367 47 H 6.752512 4.686125 3.498495 2.163429 1.088348 48 H 5.818477 4.236237 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715907 6.598154 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218343 0.000000 21 C 4.714138 3.014993 2.496360 3.708416 1.398908 22 C 5.964677 4.392336 3.763900 2.446753 2.417190 23 C 6.305747 5.195447 4.257304 1.426996 2.791348 24 C 5.521197 4.938375 3.753456 2.446515 2.417698 25 C 4.140567 3.761331 2.479098 3.709100 1.398295 26 C 3.835223 6.191985 5.722682 10.257945 6.734670 27 C 4.828072 7.187816 6.530105 10.533946 7.362839 28 C 6.071542 8.466839 7.874728 11.876792 8.739042 29 C 6.522949 8.911678 8.507781 12.898491 9.517749 30 C 5.829226 8.135188 7.910533 12.682031 9.047036 31 C 4.500164 6.782125 6.560222 11.426213 7.714653 32 H 7.059447 8.501873 7.733271 10.105446 8.039378 33 H 5.474009 7.182281 7.017430 11.440201 8.010613 34 H 2.469943 4.213717 3.203071 7.088030 3.802402 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207448 6.598739 2.934315 37 H 4.825394 2.718424 2.721979 4.570543 2.155824 38 H 6.851460 5.050184 4.634599 2.667579 3.396647 39 H 6.157543 5.876076 4.619403 2.667717 3.397234 40 H 3.756368 4.032707 2.677063 4.580233 2.144417 41 H 4.847868 7.102465 6.268455 9.800973 6.920216 42 H 7.580138 9.971441 9.579786 13.920791 10.586197 43 H 6.474690 8.684822 8.601670 13.554867 9.808987 44 H 3.044552 4.662488 4.599552 9.535257 5.743965 45 H 2.631890 3.929934 3.455307 7.854245 4.314603 46 H 2.745155 4.782306 4.140389 8.473076 5.014321 47 H 2.699080 4.526490 4.395806 9.382315 5.560901 48 H 3.427888 5.713605 5.374938 10.150503 6.475014 21 22 23 24 25 21 C 0.000000 22 C 1.381082 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782820 2.421685 1.397505 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015472 9.053762 8.999348 7.884750 6.674180 27 C 8.706485 9.618766 9.369051 8.138639 7.046394 28 C 10.083476 11.000245 10.732579 9.483820 8.412476 29 C 10.820338 11.833856 11.693960 10.504749 9.356114 30 C 10.279655 11.387033 11.407484 10.316242 9.085457 31 C 8.923685 10.050459 10.126342 9.084748 7.825807 32 H 8.966974 9.530690 9.244719 8.346345 7.705457 33 H 8.978084 10.028414 10.214563 9.380219 8.252468 34 H 5.148979 6.027397 5.843897 4.703105 3.517515 35 H 6.802505 8.064226 8.377822 7.511470 6.139646 36 H 2.909796 4.235115 5.267325 5.289114 4.294373 37 H 1.080588 2.125970 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383945 2.136442 1.079649 41 H 8.286188 9.086815 8.704978 7.418147 6.423320 42 H 11.894893 12.899747 12.734081 11.525461 10.396547 43 H 10.990597 12.148186 12.253393 11.212105 9.951486 44 H 6.708022 7.877718 8.206536 7.445334 6.197511 45 H 5.310683 6.356129 6.568099 5.796554 4.630805 46 H 6.362606 7.338366 7.212583 6.061748 4.842038 47 H 6.749172 7.894671 8.044823 7.085308 5.784721 48 H 7.780639 8.868279 8.852715 7.736729 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138039 5.137008 5.711918 6.258439 6.254054 33 H 3.394597 4.308532 4.738279 4.449511 3.558677 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938255 4.876731 4.949923 4.039021 36 H 7.234971 8.256498 9.528792 9.938559 9.113640 37 H 8.326299 9.154192 10.513563 11.135826 10.472950 38 H 10.034423 10.646257 12.028647 12.830202 12.335242 39 H 8.100652 8.172274 9.469126 10.584183 10.535725 40 H 5.845290 6.097215 7.445414 8.444329 8.269879 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899032 4.197835 5.176408 5.237199 4.263605 45 H 3.443740 4.433332 5.668829 6.124741 5.451743 46 H 3.360048 3.611675 4.716554 5.485225 5.324341 47 H 3.995926 4.611003 5.522550 5.912970 5.448129 48 H 2.664144 3.038847 3.795245 4.214887 3.949857 31 32 33 34 35 31 C 0.000000 32 H 5.716733 0.000000 33 H 2.932520 4.152789 0.000000 34 H 4.416178 5.389066 5.246796 0.000000 35 H 2.804368 7.004380 4.399135 3.488491 0.000000 36 H 7.763764 9.349343 8.016235 5.250105 5.199815 37 H 9.098883 9.416003 9.050715 5.696573 6.828903 38 H 10.984116 10.352195 10.832802 7.057431 8.936645 39 H 9.377002 8.350376 9.752681 4.963653 8.038008 40 H 7.066990 7.169872 7.724542 2.690571 5.584993 41 H 3.358331 5.064362 5.007890 3.154416 4.414024 42 H 3.376739 6.941921 5.223290 6.904350 5.947251 43 H 2.129389 6.932700 3.785517 6.532424 4.530592 44 H 2.972099 5.153431 2.541031 3.533789 2.451124 45 H 4.130979 4.682545 3.704989 2.395660 3.255614 46 H 4.353296 7.438534 6.392370 2.552600 3.054035 47 H 4.500944 8.579562 6.691692 3.836878 2.508506 48 H 3.199560 7.594922 5.775281 3.652346 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263505 0.000000 38 H 4.686124 2.449300 0.000000 39 H 6.304098 4.943527 4.291545 0.000000 40 H 4.768850 4.285824 4.942320 2.465974 0.000000 41 H 8.175719 8.844659 10.138002 7.347817 5.422140 42 H 10.993767 12.213827 13.900867 11.566178 9.465841 43 H 9.610521 11.099339 13.062722 11.485335 9.182149 44 H 5.522470 6.719650 8.685195 7.982854 5.776943 45 H 4.826520 5.503476 7.206765 6.318250 4.272032 46 H 5.799931 6.801985 8.358386 6.287386 3.970944 47 H 5.429675 6.936497 8.818278 7.499985 5.133362 48 H 6.718201 8.072333 9.856943 7.990521 5.625165 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246664 4.715718 0.000000 45 H 4.478371 7.181624 6.118492 1.767061 0.000000 46 H 3.371382 6.436880 6.187924 4.651678 4.332072 47 H 4.720082 6.816399 6.074733 4.766617 4.906487 48 H 3.315716 5.103967 4.705255 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704147 0.0657453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633906388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235381505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000022 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1364 31. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000150 0.000005718 0.000002301 2 9 0.000003060 0.000004300 0.000001967 3 9 -0.000002721 -0.000002535 -0.000001381 4 8 -0.000000959 -0.000001344 -0.000000704 5 7 0.000004731 -0.000001271 0.000000167 6 7 0.000004400 -0.000003740 -0.000000982 7 7 0.000007734 -0.000003077 -0.000000338 8 7 -0.000001572 0.000001428 0.000000025 9 7 -0.000003672 -0.000007531 -0.000003368 10 6 0.000006374 -0.000004600 -0.000001146 11 6 0.000006479 -0.000001399 0.000000476 12 6 0.000003311 0.000000706 0.000000599 13 6 -0.000000135 0.000000888 0.000000184 14 6 -0.000001056 0.000003305 0.000001092 15 6 -0.000004143 0.000003456 0.000000851 16 6 -0.000000755 0.000003177 0.000001208 17 6 -0.000000450 0.000004156 0.000001618 18 6 -0.000001105 0.000001772 0.000000550 19 6 -0.000003413 -0.000005799 -0.000002868 20 6 -0.000001596 -0.000000284 -0.000000251 21 6 -0.000000885 -0.000000035 0.000000041 22 6 -0.000001285 -0.000001975 -0.000000941 23 6 -0.000002581 -0.000004092 -0.000001819 24 6 -0.000003452 -0.000004251 -0.000001857 25 6 -0.000002865 -0.000002388 -0.000001327 26 6 0.000000201 0.000000834 0.000000294 27 6 -0.000001429 -0.000000865 -0.000000321 28 6 -0.000001420 -0.000000780 -0.000000433 29 6 -0.000000065 0.000001021 0.000000318 30 6 0.000001257 0.000002785 0.000001399 31 6 0.000001438 0.000002582 0.000001254 32 1 0.000006696 -0.000006811 -0.000001848 33 1 0.000006959 0.000000985 0.000001196 34 1 -0.000001359 -0.000001300 -0.000000546 35 1 -0.000000079 0.000004759 0.000001880 36 1 0.000000125 0.000004948 0.000001957 37 1 0.000000159 0.000001563 0.000000642 38 1 -0.000000808 -0.000001710 -0.000000774 39 1 -0.000004495 -0.000005866 -0.000002842 40 1 -0.000003539 -0.000002514 -0.000001438 41 1 -0.000002353 -0.000002315 -0.000001195 42 1 -0.000000209 0.000001045 0.000000327 43 1 0.000002442 0.000004201 0.000001900 44 1 0.000004204 0.000002366 0.000001443 45 1 0.000003194 0.000000081 0.000000371 46 1 -0.000005130 0.000001780 0.000000076 47 1 -0.000005069 0.000005110 0.000001378 48 1 -0.000004315 0.000003518 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007734 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000079 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= 5.46D-12 DEPred=-1.16D-11 R=-4.70D-01 Trust test=-4.70D-01 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00187 0.00231 0.00314 0.00340 0.00686 Eigenvalues --- 0.00842 0.01134 0.01352 0.01685 0.01764 Eigenvalues --- 0.01828 0.01890 0.01944 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02288 Eigenvalues --- 0.02297 0.02313 0.02316 0.02327 0.02562 Eigenvalues --- 0.02601 0.02671 0.03844 0.04707 0.04832 Eigenvalues --- 0.04957 0.05122 0.05368 0.05456 0.05596 Eigenvalues --- 0.05697 0.05929 0.05974 0.06564 0.06933 Eigenvalues --- 0.07587 0.08345 0.08487 0.09600 0.12755 Eigenvalues --- 0.14991 0.15548 0.15814 0.15891 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16021 0.16083 0.16163 0.16441 0.17082 Eigenvalues --- 0.19172 0.19479 0.20575 0.22056 0.22213 Eigenvalues --- 0.22810 0.22878 0.23103 0.23616 0.24018 Eigenvalues --- 0.24218 0.24625 0.24955 0.24999 0.25069 Eigenvalues --- 0.25196 0.25738 0.25862 0.26382 0.26406 Eigenvalues --- 0.29586 0.30060 0.30494 0.31340 0.32569 Eigenvalues --- 0.33704 0.34151 0.34799 0.34953 0.35003 Eigenvalues --- 0.35074 0.35127 0.35360 0.35848 0.35950 Eigenvalues --- 0.35987 0.35996 0.36033 0.36086 0.36184 Eigenvalues --- 0.36407 0.36490 0.36602 0.37199 0.38537 Eigenvalues --- 0.39125 0.40214 0.41318 0.42354 0.42922 Eigenvalues --- 0.43172 0.43822 0.46114 0.46269 0.46889 Eigenvalues --- 0.47194 0.47424 0.47627 0.47962 0.48318 Eigenvalues --- 0.48845 0.49487 0.50484 0.52201 0.52707 Eigenvalues --- 0.53508 0.53861 0.54561 0.55791 0.60177 Eigenvalues --- 0.63636 0.67344 1.28919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.24475471D-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= 1.86716162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49197 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85418 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-6.000083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902638 8.103272 6.707130 2 9 0 -1.697542 11.031076 3.033326 3 9 0 2.321364 9.169072 -0.074003 4 8 0 1.177216 8.315198 4.492721 5 7 0 1.079597 11.286781 4.980640 6 7 0 2.365606 11.070313 5.324559 7 7 0 2.158141 13.025390 4.211688 8 7 0 -0.480596 7.326330 6.511787 9 7 0 3.577267 4.015170 12.028419 10 6 0 2.968227 12.140224 4.843172 11 6 0 0.976833 12.448662 4.315886 12 6 0 0.046934 10.313849 5.240962 13 6 0 0.063461 9.133607 4.239662 14 6 0 -1.258231 8.319406 4.395991 15 6 0 -1.262769 7.089757 3.487166 16 6 0 -1.428026 7.895495 5.824428 17 6 0 -2.170559 7.374852 8.072371 18 6 0 -0.877252 7.027810 7.795490 19 6 0 2.820842 4.525240 11.312940 20 6 0 0.069063 6.385243 8.712453 21 6 0 -0.209567 6.270270 10.078502 22 6 0 0.686211 5.659403 10.933961 23 6 0 1.889851 5.153206 10.432468 24 6 0 2.181567 5.265193 9.070345 25 6 0 1.275854 5.875803 8.223213 26 6 0 0.192921 9.629566 2.812041 27 6 0 1.221430 9.171281 1.995195 28 6 0 1.317932 9.627572 0.693811 29 6 0 0.424511 10.533187 0.153489 30 6 0 -0.603799 11.000368 0.960242 31 6 0 -0.697584 10.542477 2.259117 32 1 0 4.028995 12.289521 4.958790 33 1 0 0.036863 12.824723 3.947805 34 1 0 0.991239 7.853612 5.328401 35 1 0 -2.085159 8.975317 4.125434 36 1 0 -2.727377 7.232255 8.982114 37 1 0 -1.127938 6.671678 10.482404 38 1 0 0.464184 5.577212 11.987843 39 1 0 3.111004 4.872966 8.683946 40 1 0 1.495172 5.957264 7.169218 41 1 0 1.937572 8.464192 2.381879 42 1 0 0.535065 10.864577 -0.868053 43 1 0 -1.328202 11.713691 0.596326 44 1 0 -0.907530 10.831565 5.209663 45 1 0 0.199270 9.921145 6.243409 46 1 0 -0.412471 6.452171 3.721728 47 1 0 -2.178399 6.518459 3.627676 48 1 0 -1.197912 7.387592 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849859 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646905 4.215455 4.784678 0.000000 5 N 5.382722 3.401459 5.619261 3.012956 0.000000 6 N 6.202356 4.664811 5.723735 3.113661 1.348688 7 N 7.487721 4.498013 5.767580 4.819451 2.185705 8 N 2.551095 5.225495 7.390487 2.793354 4.523692 9 N 9.328336 12.568144 13.213955 9.002068 10.430047 10 C 7.364671 5.125930 5.781418 4.238085 2.077062 11 C 6.296884 3.287369 5.642216 4.142094 1.342544 12 C 3.966897 2.903665 5.893420 2.414955 1.442483 13 C 3.993460 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066432 5.789324 2.437370 3.822639 15 C 3.752939 3.991114 5.463651 2.909703 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301276 17 C 1.711847 6.243693 9.474176 4.990565 5.951933 18 C 2.538372 6.275127 8.760426 4.097132 5.467310 19 C 8.171537 11.458347 12.307604 7.973749 9.425943 20 C 3.975418 7.546996 9.488117 4.770625 6.242811 21 C 4.688142 8.632141 10.857349 6.107851 7.267430 22 C 6.059573 9.846684 11.669051 6.984547 8.201473 23 C 6.748998 10.107722 11.256078 6.766582 8.246192 24 C 6.283997 9.205351 9.943787 5.591591 7.362035 25 C 4.971913 7.896382 8.987908 4.458357 6.311219 26 C 5.204207 2.363694 3.615463 2.349699 2.869735 27 C 6.352236 3.613440 2.343382 2.640543 3.661740 28 C 7.503113 4.066477 1.344111 4.021672 4.602899 29 C 7.741099 3.611711 2.347469 4.931021 4.929343 30 C 6.834072 2.344118 3.602761 4.781272 4.368003 31 C 5.531437 1.355744 4.055088 3.669418 3.334523 32 H 8.284257 6.171251 6.162971 4.913768 3.115272 33 H 6.208593 2.657368 5.895563 4.683284 2.125866 34 H 4.138297 4.753230 5.717135 0.972631 3.451869 35 H 2.844976 2.359892 6.090176 3.348693 4.011225 36 H 2.442322 7.132999 10.547714 6.047582 6.851571 37 H 4.410410 8.649715 11.382986 6.625043 7.512776 38 H 6.752955 10.705189 12.721584 8.011357 9.059736 39 H 7.106797 9.642300 9.786814 5.758026 7.679721 40 H 4.915243 7.283035 7.966339 3.581143 5.776360 41 H 6.501207 4.497480 2.583700 2.248554 3.931500 42 H 8.765045 4.498112 2.587686 5.970728 5.889141 43 H 7.270207 2.557605 4.499306 5.745326 5.020155 44 H 3.696815 2.323869 6.411456 3.345486 2.051426 45 H 3.625125 3.890306 6.706608 2.569115 2.057796 46 H 4.223706 4.805380 5.409526 2.567568 5.213884 47 H 3.538247 4.576919 6.401253 3.903424 5.931437 48 H 4.648435 3.724787 4.678699 3.272054 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850544 6.688249 0.000000 9 N 9.807390 12.012463 7.606790 0.000000 10 C 1.318938 1.355924 6.152417 10.863480 0.000000 11 C 2.201353 1.318697 5.760587 11.720461 2.082982 12 C 2.440382 3.587347 3.289157 9.909903 3.468117 13 C 3.198078 4.419779 2.953777 9.960420 4.223937 14 C 4.643482 5.818235 2.463231 10.008119 5.715031 15 C 5.690865 6.889071 3.133065 10.287471 6.726611 16 C 4.972020 6.463540 1.301551 8.865630 6.189316 17 C 6.464031 8.097599 2.300816 7.744371 7.716452 18 C 5.741381 7.617625 1.376352 6.843715 7.045613 19 C 8.882900 11.095923 6.465034 1.159422 9.993378 20 C 6.221078 8.289312 2.455748 5.377766 7.516402 21 C 7.229931 9.255117 3.729635 4.819519 8.483125 22 C 7.972684 10.080342 4.867823 3.501363 9.181848 23 C 7.831297 10.036999 5.070820 2.586418 9.012299 24 C 6.911165 9.155750 4.228666 3.501534 8.108877 25 C 6.047536 8.245445 2.849232 4.820586 7.316541 26 C 3.620644 4.165661 4.409835 11.310034 4.258078 27 C 4.000016 4.543615 5.167237 11.523933 4.469553 28 C 4.962151 4.962517 6.509936 12.848229 5.123874 29 C 5.549443 5.068090 7.178516 13.908212 5.571911 30 C 5.279159 4.722386 6.658332 13.739681 5.397758 31 C 4.365625 4.258234 5.336280 12.502774 4.761125 32 H 2.094546 2.144705 6.883421 10.892594 1.077444 33 H 3.224353 2.147027 6.088850 12.467518 3.140560 34 H 3.498009 5.418118 1.960797 8.143182 4.745417 35 H 5.063222 5.866526 3.314885 10.914362 6.005705 36 H 7.351657 8.954645 3.340567 7.705721 8.582476 37 H 7.626021 9.512615 4.075956 5.620155 8.859148 38 H 8.842449 10.900157 5.825737 3.483232 10.019465 39 H 7.088597 9.347249 4.861775 3.484066 8.221008 40 H 5.504879 7.690574 2.492031 5.631934 6.768263 41 H 3.954041 4.919490 4.919188 10.748867 4.542403 42 H 6.460779 5.753891 8.246988 14.916044 6.337638 43 H 6.034430 5.190952 7.413505 14.629546 6.056149 44 H 3.283843 3.899637 3.763572 10.633536 4.107116 45 H 2.618756 4.195402 2.695795 8.930719 3.814721 46 H 5.622634 7.074979 2.924590 9.531952 6.711238 47 H 6.651824 7.841352 3.442860 10.486497 7.718124 48 H 5.879550 6.795511 4.132779 11.228144 6.760837 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439426 1.547852 0.000000 14 C 4.696029 2.528880 1.560202 0.000000 15 C 5.866895 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892123 2.503784 1.499654 2.477765 17 C 7.054134 4.644551 4.772182 3.903882 4.682891 18 C 6.703052 4.263541 4.238305 3.656495 4.325982 19 C 10.730318 8.835806 8.880960 8.881369 9.192137 20 C 7.544461 5.242679 5.249704 4.912692 5.438175 21 C 8.531577 6.310160 6.508863 6.131035 6.725066 22 C 9.485642 7.381245 7.567796 7.321306 7.829380 23 C 9.563987 7.548530 7.584862 7.508281 7.869337 24 C 8.698188 6.686536 6.541138 6.558202 6.809139 25 C 7.652391 5.486376 5.286952 5.200039 5.508941 26 C 3.289890 2.527690 1.516851 2.516199 3.004239 27 C 4.023265 3.635919 2.525855 3.555029 3.567907 28 C 4.603729 4.771058 3.793516 4.696174 4.572019 29 C 4.615155 5.106178 4.334281 5.072600 5.081094 30 C 3.981997 4.383985 3.832053 4.406837 4.702388 31 C 3.266116 3.081879 2.546893 3.134103 3.707939 32 H 3.123195 4.454180 5.118828 6.635761 7.563465 33 H 1.077242 2.824330 3.702732 4.709142 5.898395 34 H 4.705304 2.636689 1.919508 2.479207 3.009016 35 H 4.634241 2.753523 2.157468 1.089601 2.153844 36 H 7.918696 5.584732 5.821920 4.936882 5.688570 37 H 8.708016 6.489872 6.815596 6.306854 7.009018 38 H 10.312059 8.254104 8.534801 8.253639 8.805207 39 H 9.001433 7.130629 6.869660 7.025291 7.144969 40 H 7.109742 4.979498 4.552060 4.566370 4.737752 41 H 4.532042 3.894882 2.722456 3.780313 3.654164 42 H 5.438540 6.153182 5.413634 6.115879 6.037334 43 H 4.437172 5.042143 4.676266 5.095442 5.453623 44 H 2.639065 1.086283 2.183297 2.663831 4.134527 45 H 3.272352 1.087347 2.157235 2.846548 4.213217 46 H 6.183938 4.175127 2.772159 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088348 48 H 5.818476 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014988 2.496361 3.708415 1.398908 22 C 5.964682 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195449 4.257306 1.426996 2.791350 24 C 5.521198 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835224 6.191999 5.722689 10.257943 6.734674 27 C 4.828071 7.187824 6.530111 10.533954 7.362847 28 C 6.071541 8.466845 7.874734 11.876802 8.739050 29 C 6.522949 8.911687 8.507786 12.898495 9.517754 30 C 5.829227 8.135200 7.910537 12.682026 9.047038 31 C 4.500166 6.782140 6.560227 11.426205 7.714654 32 H 7.059453 8.501932 7.733287 10.105390 8.039375 33 H 5.474020 7.182329 7.017441 11.440156 8.010606 34 H 2.469947 4.213733 3.203082 7.088033 3.802410 35 H 2.117645 4.259941 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598743 2.934318 37 H 4.825404 2.718413 2.721981 4.570541 2.155826 38 H 6.851466 5.050178 4.634599 2.667579 3.396648 39 H 6.157542 5.876084 4.619404 2.667718 3.397234 40 H 3.756367 4.032720 2.677067 4.580231 2.144418 41 H 4.847867 7.102472 6.268462 9.800988 6.920226 42 H 7.580137 9.971448 9.579791 13.920796 10.586203 43 H 6.474692 8.684835 8.601674 13.554859 9.808987 44 H 3.044562 4.662532 4.599562 9.535223 5.743958 45 H 2.631900 3.929988 3.455321 7.854207 4.314596 46 H 2.745157 4.782291 4.140401 8.473127 5.014348 47 H 2.699075 4.526454 4.395804 9.382356 5.560916 48 H 3.427887 5.713587 5.374944 10.150543 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015505 9.053789 8.999348 7.884721 6.674149 27 C 8.706519 9.618798 9.369060 8.138620 7.046371 28 C 10.083509 11.000277 10.732589 9.483804 8.412457 29 C 10.820370 11.833884 11.693965 10.504728 9.356091 30 C 10.279684 11.387058 11.407482 10.316213 9.085428 31 C 8.923715 10.050483 10.126338 9.084716 7.825774 32 H 8.967065 9.530757 9.244678 8.346201 7.705325 33 H 8.978142 10.028451 10.214528 9.380120 8.252375 34 H 5.149016 6.027428 5.843902 4.703077 3.517480 35 H 6.802511 8.064231 8.377823 7.511465 6.139641 36 H 2.909785 4.235109 5.267329 5.289125 4.294385 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286224 9.086850 8.704992 7.418133 6.423302 42 H 11.894924 12.899776 12.734087 11.525443 10.396526 43 H 10.990626 12.148208 12.253388 11.212074 9.951455 44 H 6.708067 7.877744 8.206509 7.445259 6.197437 45 H 5.310742 6.356165 6.568068 5.796461 4.630707 46 H 6.362613 7.338384 7.212630 6.061819 4.842108 47 H 6.749152 7.894666 8.044859 7.085380 5.784792 48 H 7.780643 8.868292 8.852750 7.736782 6.467238 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138031 5.136998 5.711907 6.258429 6.254046 33 H 3.394605 4.308541 4.738289 4.449521 3.558687 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709740 3.938254 4.876730 4.949923 4.039021 36 H 7.234987 8.256508 9.528800 9.938569 9.113653 37 H 8.326358 9.154248 10.513617 11.135880 10.473005 38 H 10.034466 10.646303 12.028693 12.830245 12.335282 39 H 8.100600 8.172233 9.469089 10.584141 10.535673 40 H 5.845225 6.097160 7.445366 8.444279 8.269823 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899032 4.197836 5.176408 5.237200 4.263605 45 H 3.443740 4.433332 5.668830 6.124741 5.451742 46 H 3.360040 3.611663 4.716540 5.485212 5.324331 47 H 3.995923 4.610997 5.522543 5.912965 5.448126 48 H 2.664141 3.038843 3.795239 4.214879 3.949849 31 32 33 34 35 31 C 0.000000 32 H 5.716726 0.000000 33 H 2.932529 4.152789 0.000000 34 H 4.416178 5.389051 5.246792 0.000000 35 H 2.804370 7.004378 4.399142 3.488492 0.000000 36 H 7.763782 9.349419 8.016295 5.250124 5.199812 37 H 9.098941 9.416179 9.050840 5.696632 6.828916 38 H 10.984155 10.352322 10.832877 7.057475 8.936652 39 H 9.376946 8.350137 9.752528 4.963601 8.037999 40 H 7.066927 7.169640 7.724388 2.690482 5.584984 41 H 3.358331 5.064352 5.007898 3.154417 4.414023 42 H 3.376739 6.941911 5.223300 6.904351 5.947250 43 H 2.129389 6.932693 3.785526 6.532424 4.530594 44 H 2.972099 5.153432 2.541032 3.533784 2.451126 45 H 4.130978 4.682547 3.704988 2.395652 3.255615 46 H 4.353289 7.438522 6.392373 2.552614 3.054035 47 H 4.500943 8.579555 6.691698 3.836887 2.508507 48 H 3.199554 7.594914 5.775285 3.652360 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263476 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304113 4.943526 4.291545 0.000000 40 H 4.768869 4.285825 4.942319 2.465971 0.000000 41 H 8.175727 8.844714 10.138051 7.347782 5.422087 42 H 10.993774 12.213880 13.900911 11.566138 9.465795 43 H 9.610536 11.099394 13.062760 11.485281 9.182092 44 H 5.522523 6.719750 8.685249 7.982742 5.776820 45 H 4.826582 5.503598 7.206834 6.318111 4.271867 46 H 5.799911 6.801972 8.358393 6.287478 3.971049 47 H 5.429630 6.936443 8.818253 7.500086 5.133477 48 H 6.718177 8.072321 9.856947 7.990590 5.625236 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181624 6.118492 1.767060 0.000000 46 H 3.371369 6.436866 6.187916 4.651680 4.332077 47 H 4.720075 6.816393 6.074731 4.766621 4.906490 48 H 3.315715 5.103958 4.705248 4.427657 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629653711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231128923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3372 1952. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3327 2859. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 4 cycles NFock= 4 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 0.000000112 0.000005830 0.000002195 2 9 0.000002838 0.000004434 0.000002076 3 9 -0.000002902 -0.000002439 -0.000001252 4 8 -0.000001161 -0.000001311 -0.000000470 5 7 0.000004922 -0.000001250 0.000000108 6 7 0.000004777 -0.000003867 -0.000000887 7 7 0.000007225 -0.000003123 -0.000000309 8 7 -0.000001496 0.000001246 0.000000486 9 7 -0.000003705 -0.000007516 -0.000003408 10 6 0.000006290 -0.000004966 -0.000001036 11 6 0.000006517 -0.000000797 0.000000227 12 6 0.000003176 0.000000562 0.000000586 13 6 0.000000469 0.000000836 0.000000385 14 6 -0.000001091 0.000003253 0.000001205 15 6 -0.000004135 0.000003412 0.000000870 16 6 -0.000001107 0.000003121 0.000001144 17 6 -0.000000141 0.000004101 0.000001607 18 6 -0.000001064 0.000001684 0.000000412 19 6 -0.000003120 -0.000006023 -0.000002557 20 6 -0.000001665 -0.000000182 -0.000000259 21 6 -0.000000822 -0.000000029 -0.000000144 22 6 -0.000001412 -0.000001802 -0.000000935 23 6 -0.000002759 -0.000003977 -0.000001898 24 6 -0.000003606 -0.000004232 -0.000002193 25 6 -0.000002890 -0.000002422 -0.000001244 26 6 0.000000174 0.000000825 0.000000282 27 6 -0.000001280 -0.000000920 -0.000000509 28 6 -0.000001366 -0.000000796 -0.000000552 29 6 -0.000000067 0.000001010 0.000000382 30 6 0.000001381 0.000002740 0.000001223 31 6 0.000001509 0.000002613 0.000001100 32 1 0.000006706 -0.000006776 -0.000001830 33 1 0.000007002 0.000000860 0.000001175 34 1 -0.000001357 -0.000001119 -0.000000768 35 1 -0.000000144 0.000004839 0.000001847 36 1 0.000000162 0.000004928 0.000001972 37 1 0.000000175 0.000001685 0.000000653 38 1 -0.000000754 -0.000001689 -0.000000734 39 1 -0.000004473 -0.000005934 -0.000002819 40 1 -0.000003583 -0.000002569 -0.000001396 41 1 -0.000002359 -0.000002275 -0.000001155 42 1 -0.000000204 0.000001024 0.000000398 43 1 0.000002419 0.000004202 0.000001924 44 1 0.000004114 0.000002364 0.000001417 45 1 0.000003221 0.000000030 0.000000384 46 1 -0.000005149 0.000001797 0.000000075 47 1 -0.000005080 0.000005101 0.000001381 48 1 -0.000004297 0.000003518 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007516 RMS 0.000002835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000058 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= -7.96D-11 DEPred=-6.00D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00209 0.00235 0.00284 0.00350 0.00693 Eigenvalues --- 0.00843 0.01131 0.01349 0.01686 0.01763 Eigenvalues --- 0.01830 0.01889 0.01944 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02287 Eigenvalues --- 0.02298 0.02313 0.02317 0.02328 0.02548 Eigenvalues --- 0.02595 0.02673 0.03827 0.04705 0.04832 Eigenvalues --- 0.04965 0.05122 0.05382 0.05453 0.05596 Eigenvalues --- 0.05697 0.05937 0.05979 0.06548 0.06926 Eigenvalues --- 0.07564 0.08308 0.08478 0.09605 0.12745 Eigenvalues --- 0.14925 0.15557 0.15794 0.15897 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16020 0.16081 0.16164 0.16435 0.17091 Eigenvalues --- 0.19187 0.19463 0.20661 0.22056 0.22263 Eigenvalues --- 0.22814 0.22911 0.23090 0.23620 0.24040 Eigenvalues --- 0.24257 0.24648 0.24956 0.24998 0.25092 Eigenvalues --- 0.25209 0.25759 0.25863 0.26332 0.26412 Eigenvalues --- 0.29549 0.30047 0.30493 0.31338 0.32534 Eigenvalues --- 0.33696 0.34186 0.34812 0.34950 0.34996 Eigenvalues --- 0.35067 0.35120 0.35355 0.35846 0.35950 Eigenvalues --- 0.35987 0.35997 0.36035 0.36082 0.36180 Eigenvalues --- 0.36409 0.36491 0.36621 0.37206 0.38578 Eigenvalues --- 0.39131 0.40208 0.41324 0.42341 0.42916 Eigenvalues --- 0.43154 0.43813 0.46106 0.46262 0.46875 Eigenvalues --- 0.47110 0.47384 0.47625 0.47966 0.48315 Eigenvalues --- 0.48845 0.49454 0.50492 0.52203 0.52713 Eigenvalues --- 0.53481 0.53848 0.54533 0.55846 0.60202 Eigenvalues --- 0.63646 0.67437 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.56493362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58830 0.41170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 -0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 -0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 0.00000 2.45958 R14 2.60093 -0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 -0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83394 0.00000 -0.00000 0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 0.00000 2.05905 R26 2.05672 -0.00000 -0.00000 0.00000 -0.00000 2.05672 R27 2.05668 0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 -0.00000 0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 0.00000 2.69663 R33 2.64355 -0.00000 -0.00000 0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 -0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 0.00000 2.64090 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 0.00000 2.62674 R45 2.61242 0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 -0.00000 0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 0.00000 2.12745 A5 2.23735 -0.00000 -0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 -0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 -0.00000 0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 0.00000 2.12124 A11 2.15042 -0.00000 -0.00000 0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 -0.00000 0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 -0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 -0.00000 0.00000 0.00000 1.93280 A19 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 -0.00000 0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 -0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 -0.00000 0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 0.00000 1.91845 A34 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 -0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 -0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 -0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 -0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 -0.00000 0.00000 -0.00000 2.08565 A47 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 -0.00000 -0.00000 -0.00000 2.11559 A49 2.09202 0.00000 -0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 -0.00000 0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 -0.00000 0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 -0.00000 0.00000 2.09981 A56 2.09342 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 -0.00000 0.00000 -0.00000 2.09376 A58 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 0.00000 2.09449 A60 2.08972 0.00000 -0.00000 0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 -0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 -0.00000 0.00000 2.10007 A63 2.10830 -0.00000 -0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 -0.00000 0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 -0.00000 -0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 -0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 -0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 -0.00000 -0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 0.00000 0.00000 -0.00000 0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 -0.00000 0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 -0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 -0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D2 3.13288 0.00000 0.00001 0.00000 0.00001 3.13289 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 0.00000 -3.12104 D5 1.24438 -0.00000 0.00001 0.00000 0.00001 1.24439 D6 -0.85039 0.00000 0.00001 0.00000 0.00001 -0.85038 D7 -2.93370 -0.00000 0.00001 0.00000 0.00001 -2.93369 D8 0.00645 0.00000 -0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 -0.00000 -0.00000 0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 -0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 -0.00000 -0.00000 0.00000 -0.00000 0.08215 D14 -1.34687 -0.00000 -0.00000 -0.00001 -0.00001 -1.34688 D15 2.79771 -0.00000 -0.00000 -0.00001 -0.00001 2.79770 D16 0.75077 -0.00000 -0.00000 -0.00001 -0.00001 0.75076 D17 1.70848 -0.00000 -0.00000 -0.00001 -0.00001 1.70847 D18 -0.43013 -0.00000 -0.00000 -0.00001 -0.00001 -0.43014 D19 -2.47707 -0.00000 -0.00000 -0.00001 -0.00001 -2.47708 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 -0.00000 -0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 0.00000 0.00000 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D97 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 -0.00000 0.00537 D101 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 -0.00000 0.00000 -0.00000 3.13891 D105 0.02861 0.00000 -0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 -0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 -0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.580690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902626 8.103298 6.707138 2 9 0 -1.697551 11.031064 3.033313 3 9 0 2.321381 9.169079 -0.073992 4 8 0 1.177221 8.315212 4.492731 5 7 0 1.079579 11.286793 4.980644 6 7 0 2.365585 11.070337 5.324582 7 7 0 2.158119 13.025404 4.211693 8 7 0 -0.480595 7.326322 6.511783 9 7 0 3.577259 4.015134 12.028403 10 6 0 2.968204 12.140249 4.843195 11 6 0 0.976815 12.448667 4.315880 12 6 0 0.046920 10.313855 5.240961 13 6 0 0.063461 9.133611 4.239664 14 6 0 -1.258226 8.319401 4.395989 15 6 0 -1.262751 7.089749 3.487169 16 6 0 -1.428024 7.895495 5.824427 17 6 0 -2.170547 7.374877 8.072380 18 6 0 -0.877247 7.027817 7.795491 19 6 0 2.820837 4.525212 11.312927 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209540 6.270312 10.078508 22 6 0 0.686235 5.659436 10.933963 23 6 0 1.889848 5.153188 10.432458 24 6 0 2.181541 5.265133 9.070327 25 6 0 1.275831 5.875753 8.223198 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221439 9.171286 1.995201 28 6 0 1.317944 9.627575 0.693816 29 6 0 0.424518 10.533181 0.153488 30 6 0 -0.603798 11.000357 0.960235 31 6 0 -0.697586 10.542470 2.259111 32 1 0 4.028970 12.289556 4.958826 33 1 0 0.036846 12.824717 3.947783 34 1 0 0.991240 7.853620 5.328407 35 1 0 -2.085157 8.975305 4.125425 36 1 0 -2.727360 7.232292 8.982127 37 1 0 -1.127890 6.671761 10.482418 38 1 0 0.464227 5.577278 11.987852 39 1 0 3.110958 4.872867 8.683919 40 1 0 1.495131 5.957182 7.169197 41 1 0 1.937585 8.464205 2.381891 42 1 0 0.535074 10.864569 -0.868055 43 1 0 -1.328204 11.713675 0.596313 44 1 0 -0.907547 10.831565 5.209655 45 1 0 0.199253 9.921154 6.243409 46 1 0 -0.412451 6.452169 3.721739 47 1 0 -2.178378 6.518445 3.627677 48 1 0 -1.197889 7.387579 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849847 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646897 4.215455 4.784679 0.000000 5 N 5.382693 3.401462 5.619264 3.012953 0.000000 6 N 6.202325 4.664818 5.723752 3.113663 1.348688 7 N 7.487691 4.498018 5.767582 4.819445 2.185704 8 N 2.551095 5.225500 7.390485 2.793355 4.523700 9 N 9.328335 12.568155 13.213945 9.002067 10.430069 10 C 7.364639 5.125937 5.781433 4.238084 2.077062 11 C 6.296858 3.287371 5.642210 4.142088 1.342544 12 C 3.966870 2.903666 5.893421 2.414954 1.442483 13 C 3.993450 2.856006 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752955 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301272 17 C 1.711847 6.243687 9.474173 4.990557 5.951910 18 C 2.538372 6.275128 8.760422 4.097127 5.467303 19 C 8.171536 11.458357 12.307594 7.973747 9.425962 20 C 3.975418 7.547000 9.488111 4.770621 6.242813 21 C 4.688143 8.632133 10.857333 6.107834 7.267402 22 C 6.059574 9.846679 11.669035 6.984532 8.201456 23 C 6.748997 10.107730 11.256069 6.766579 8.246207 24 C 6.283995 9.205371 9.943788 5.591603 7.362079 25 C 4.971911 7.896401 8.987911 4.458371 6.311262 26 C 5.204200 2.363694 3.615463 2.349699 2.869738 27 C 6.352233 3.613440 2.343382 2.640544 3.661743 28 C 7.503111 4.066477 1.344111 4.021673 4.602902 29 C 7.741095 3.611711 2.347469 4.931022 4.929348 30 C 6.834066 2.344118 3.602760 4.781272 4.368008 31 C 5.531429 1.355745 4.055088 3.669419 3.334527 32 H 8.284224 6.171259 6.162994 4.913769 3.115271 33 H 6.208570 2.657363 5.895546 4.683274 2.125866 34 H 4.138289 4.753231 5.717134 0.972631 3.451872 35 H 2.844977 2.359893 6.090176 3.348693 4.011225 36 H 2.442323 7.132991 10.547711 6.047573 6.851542 37 H 4.410411 8.649694 11.382964 6.625015 7.512720 38 H 6.752956 10.705178 12.721562 8.011335 9.059702 39 H 7.106795 9.642328 9.786821 5.758050 7.679791 40 H 4.915239 7.283065 7.966352 3.581179 5.776435 41 H 6.501204 4.497481 2.583700 2.248555 3.931500 42 H 8.765042 4.498112 2.587686 5.970729 5.889146 43 H 7.270200 2.557605 4.499306 5.745326 5.020160 44 H 3.696787 2.323870 6.411456 3.345485 2.051426 45 H 3.625093 3.890306 6.706609 2.569113 2.057795 46 H 4.223720 4.805382 5.409530 2.567570 5.213884 47 H 3.538273 4.576920 6.401253 3.903426 5.931437 48 H 4.648450 3.724791 4.678699 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688256 0.000000 9 N 9.807408 12.012488 7.606789 0.000000 10 C 1.318938 1.355924 6.152423 10.863501 0.000000 11 C 2.201354 1.318697 5.760595 11.720486 2.082982 12 C 2.440382 3.587346 3.289166 9.909922 3.468117 13 C 3.198082 4.419777 2.953780 9.960423 4.223939 14 C 4.643484 5.818235 2.463230 10.008115 5.715032 15 C 5.690869 6.889071 3.133054 10.287450 6.726615 16 C 4.972015 6.463536 1.301552 8.865628 6.189311 17 C 6.464001 8.097574 2.300816 7.744370 7.716422 18 C 5.741369 7.617618 1.376351 6.843714 7.045602 19 C 8.882915 11.095944 6.465033 1.159422 9.993395 20 C 6.221074 8.289313 2.455748 5.377766 7.516399 21 C 7.229891 9.255086 3.729632 4.819519 8.483085 22 C 7.972654 10.080319 4.867820 3.501363 9.181818 23 C 7.831307 10.037015 5.070819 2.586418 9.012311 24 C 6.911213 9.155800 4.228666 3.501534 8.108928 25 C 6.047582 8.245491 2.849233 4.820586 7.316589 26 C 3.620655 4.165662 4.409836 11.310035 4.258086 27 C 4.000030 4.543615 5.167236 11.523929 4.469564 28 C 4.962167 4.962519 6.509935 12.848223 5.123889 29 C 5.549459 5.068095 7.178516 13.908210 5.571926 30 C 5.279173 4.722392 6.658334 13.739684 5.397771 31 C 4.365636 4.258239 5.336283 12.502779 4.761135 32 H 2.094546 2.144705 6.883425 10.892613 1.077444 33 H 3.224353 2.147027 6.088858 12.467546 3.140560 34 H 3.498015 5.418119 1.960797 8.143181 4.745420 35 H 5.063225 5.866527 3.314886 10.914362 6.005708 36 H 7.351620 8.954613 3.340567 7.705719 8.582439 37 H 7.625950 9.512551 4.075952 5.620156 8.859074 38 H 8.842400 10.900115 5.825734 3.483232 10.019413 39 H 7.088678 9.347329 4.861777 3.484066 8.221094 40 H 5.504966 7.690654 2.492034 5.631934 6.768350 41 H 3.954054 4.919487 4.919185 10.748858 4.542411 42 H 6.460795 5.753897 8.246987 14.916041 6.337654 43 H 6.034442 5.190960 7.413507 14.629551 6.056162 44 H 3.283842 3.899637 3.763582 10.633557 4.107116 45 H 2.618752 4.195402 2.695806 8.930741 3.814719 46 H 5.622639 7.074978 2.924575 9.531924 6.711241 47 H 6.651827 7.841352 3.442848 10.486473 7.718127 48 H 5.879557 6.795512 4.132769 11.228122 6.760843 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439422 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892120 2.503784 1.499654 2.477765 17 C 7.054114 4.644532 4.772174 3.903883 4.682900 18 C 6.703048 4.263538 4.238302 3.656494 4.325978 19 C 10.730341 8.835823 8.880963 8.881365 9.192117 20 C 7.544466 5.242684 5.249703 4.912689 5.438165 21 C 8.531553 6.310141 6.508849 6.131030 6.725064 22 C 9.485627 7.381234 7.567786 7.321301 7.829373 23 C 9.564004 7.548544 7.584864 7.508278 7.869320 24 C 8.698235 6.686572 6.541153 6.558200 6.809113 25 C 7.652435 5.486412 5.286968 5.200038 5.508917 26 C 3.289885 2.527690 1.516852 2.516200 3.004240 27 C 4.023259 3.635920 2.525856 3.555029 3.567908 28 C 4.603724 4.771059 3.793516 4.696175 4.572020 29 C 4.615152 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118832 6.635764 7.563470 33 H 1.077242 2.824330 3.702724 4.709138 5.898388 34 H 4.705303 2.636692 1.919509 2.479205 3.009009 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918671 5.584710 5.821911 4.936883 5.688581 37 H 8.707963 6.489831 6.815571 6.306847 7.009024 38 H 10.312027 8.254081 8.534784 8.253634 8.805205 39 H 9.001504 7.130683 6.869686 7.025291 7.144936 40 H 7.109814 4.979559 4.552093 4.566370 4.737716 41 H 4.532034 3.894882 2.722456 3.780314 3.654165 42 H 5.438537 6.153183 5.413634 6.115879 6.037336 43 H 4.437173 5.042144 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846545 4.213214 46 H 6.183935 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818474 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753457 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828071 7.187820 6.530108 10.533949 7.362842 28 C 6.071541 8.466842 7.874731 11.876796 8.739045 29 C 6.522948 8.911683 8.507784 12.898492 9.517751 30 C 5.829227 8.135196 7.910536 12.682029 9.047038 31 C 4.500166 6.782135 6.560226 11.426210 7.714654 32 H 7.059448 8.501899 7.733274 10.105405 8.039369 33 H 5.474017 7.182314 7.017441 11.440180 8.010614 34 H 2.469945 4.213725 3.203076 7.088032 3.802406 35 H 2.117645 4.259942 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718417 2.721980 4.570542 2.155825 38 H 6.851463 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032715 2.677065 4.580232 2.144417 41 H 4.847866 7.102467 6.268457 9.800979 6.920219 42 H 7.580137 9.971445 9.579789 13.920793 10.586200 43 H 6.474692 8.684830 8.601673 13.554864 9.808988 44 H 3.044560 4.662515 4.599561 9.535243 5.743965 45 H 2.631894 3.929963 3.455316 7.854227 4.314601 46 H 2.745156 4.782297 4.140394 8.473101 5.014334 47 H 2.699076 4.526469 4.395802 9.382334 5.560906 48 H 3.427887 5.713595 5.374940 10.150523 6.475023 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015492 9.053779 8.999348 7.884733 6.674161 27 C 8.706504 9.618784 9.369055 8.138626 7.046379 28 C 10.083495 11.000263 10.732584 9.483808 8.412463 29 C 10.820357 11.833872 11.693962 10.504736 9.356100 30 C 10.279673 11.387049 11.407483 10.316225 9.085440 31 C 8.923704 10.050475 10.126341 9.084730 7.825788 32 H 8.967018 9.530720 9.244687 8.346254 7.705373 33 H 8.978125 10.028443 10.214548 9.380164 8.252416 34 H 5.149000 6.027415 5.843900 4.703088 3.517494 35 H 6.802509 8.064229 8.377823 7.511467 6.139643 36 H 2.909789 4.235111 5.267327 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286208 9.086834 8.704984 7.418136 6.423307 42 H 11.894911 12.899764 12.734084 11.525449 10.396533 43 H 10.990616 12.148201 12.253391 11.212088 9.951468 44 H 6.708053 7.877738 8.206525 7.445295 6.197472 45 H 5.310720 6.356153 6.568085 5.796504 4.630751 46 H 6.362607 7.338373 7.212606 6.061785 4.842075 47 H 6.749157 7.894664 8.044839 7.085345 5.784758 48 H 7.780639 8.868284 8.852732 7.736757 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138043 5.137014 5.711927 6.258450 6.254063 33 H 3.394592 4.308526 4.738273 4.449506 3.558674 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234980 8.256503 9.528796 9.938565 9.113648 37 H 8.326334 9.154225 10.513594 11.135858 10.472984 38 H 10.034449 10.646283 12.028674 12.830228 12.335267 39 H 8.100621 8.172248 9.469102 10.584156 10.535694 40 H 5.845251 6.097181 7.445384 8.444297 8.269845 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197836 5.176408 5.237200 4.263605 45 H 3.443741 4.433333 5.668831 6.124742 5.451743 46 H 3.360042 3.611666 4.716543 5.485216 5.324334 47 H 3.995924 4.610997 5.522544 5.912966 5.448127 48 H 2.664142 3.038843 3.795239 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716739 0.000000 33 H 2.932517 4.152789 0.000000 34 H 4.416178 5.389056 5.246790 0.000000 35 H 2.804370 7.004382 4.399139 3.488491 0.000000 36 H 7.763775 9.349377 8.016276 5.250115 5.199814 37 H 9.098919 9.416097 9.050798 5.696607 6.828912 38 H 10.984141 10.352260 10.832855 7.057456 8.936650 39 H 9.376970 8.350230 9.752593 4.963623 8.038002 40 H 7.066953 7.169731 7.724451 2.690519 5.584987 41 H 3.358331 5.064366 5.007883 3.154416 4.414022 42 H 3.376739 6.941933 5.223285 6.904350 5.947250 43 H 2.129389 6.932710 3.785515 6.532424 4.530594 44 H 2.972099 5.153431 2.541035 3.533788 2.451126 45 H 4.130979 4.682544 3.704991 2.395656 3.255613 46 H 4.353291 7.438527 6.392365 2.552606 3.054035 47 H 4.500944 8.579560 6.691693 3.836881 2.508507 48 H 3.199557 7.594923 5.775277 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768861 4.285825 4.942320 2.465972 0.000000 41 H 8.175722 8.844690 10.138029 7.347794 5.422106 42 H 10.993771 12.213859 13.900893 11.566153 9.465812 43 H 9.610531 11.099373 13.062746 11.485303 9.182115 44 H 5.522502 6.719713 8.685232 7.982792 5.776874 45 H 4.826553 5.503549 7.206809 6.318173 4.271938 46 H 5.799920 6.801975 8.358387 6.287435 3.971001 47 H 5.429650 6.936463 8.818259 7.500039 5.133425 48 H 6.718188 8.072325 9.856943 7.990558 5.625203 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371372 6.436870 6.187919 4.651680 4.332073 47 H 4.720075 6.816394 6.074732 4.766621 4.906487 48 H 3.315714 5.103960 4.705251 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630762116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232237308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1642 1370. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 4 cycles NFock= 4 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 0.000000140 0.000005755 0.000002293 2 9 0.000002905 0.000004346 0.000002047 3 9 -0.000002843 -0.000002475 -0.000001273 4 8 -0.000001065 -0.000001355 -0.000000672 5 7 0.000004823 -0.000001395 0.000000133 6 7 0.000004709 -0.000003760 -0.000000941 7 7 0.000007602 -0.000003215 -0.000000258 8 7 -0.000001395 0.000001284 0.000000315 9 7 -0.000003668 -0.000007514 -0.000003360 10 6 0.000006251 -0.000004706 -0.000001160 11 6 0.000006575 -0.000000826 0.000000370 12 6 0.000003198 0.000000594 0.000000613 13 6 0.000000252 0.000000689 0.000000371 14 6 -0.000001166 0.000003222 0.000001106 15 6 -0.000004125 0.000003451 0.000000856 16 6 -0.000000948 0.000003236 0.000001126 17 6 -0.000000332 0.000004125 0.000001556 18 6 -0.000001134 0.000001765 0.000000538 19 6 -0.000003274 -0.000005933 -0.000002730 20 6 -0.000001618 -0.000000249 -0.000000238 21 6 -0.000000910 -0.000000006 -0.000000098 22 6 -0.000001366 -0.000001897 -0.000000907 23 6 -0.000002633 -0.000004051 -0.000001853 24 6 -0.000003464 -0.000004256 -0.000002016 25 6 -0.000002931 -0.000002360 -0.000001305 26 6 0.000000157 0.000000835 0.000000376 27 6 -0.000001242 -0.000000919 -0.000000567 28 6 -0.000001375 -0.000000787 -0.000000485 29 6 -0.000000104 0.000001011 0.000000405 30 6 0.000001391 0.000002758 0.000001189 31 6 0.000001385 0.000002722 0.000001163 32 1 0.000006644 -0.000006815 -0.000001851 33 1 0.000006893 0.000000902 0.000001162 34 1 -0.000001369 -0.000001202 -0.000000621 35 1 -0.000000122 0.000004836 0.000001849 36 1 0.000000160 0.000004939 0.000001914 37 1 0.000000191 0.000001605 0.000000640 38 1 -0.000000785 -0.000001705 -0.000000738 39 1 -0.000004482 -0.000005895 -0.000002831 40 1 -0.000003561 -0.000002537 -0.000001415 41 1 -0.000002347 -0.000002320 -0.000001167 42 1 -0.000000214 0.000001030 0.000000383 43 1 0.000002446 0.000004186 0.000001928 44 1 0.000004089 0.000002402 0.000001410 45 1 0.000003180 0.000000060 0.000000434 46 1 -0.000005122 0.000001771 0.000000086 47 1 -0.000005080 0.000005111 0.000001379 48 1 -0.000004315 0.000003540 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007602 RMS 0.000002833 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 0.000000029 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= 2.64D-11 DEPred=-2.58D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00178 0.00232 0.00311 0.00353 0.00688 Eigenvalues --- 0.00842 0.01135 0.01349 0.01686 0.01764 Eigenvalues --- 0.01829 0.01892 0.01945 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02288 Eigenvalues --- 0.02298 0.02313 0.02317 0.02328 0.02558 Eigenvalues --- 0.02602 0.02676 0.03847 0.04709 0.04832 Eigenvalues --- 0.04960 0.05121 0.05375 0.05459 0.05598 Eigenvalues --- 0.05697 0.05950 0.05977 0.06564 0.06947 Eigenvalues --- 0.07576 0.08341 0.08477 0.09612 0.12764 Eigenvalues --- 0.14997 0.15557 0.15822 0.15893 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16022 0.16083 0.16165 0.16468 0.17094 Eigenvalues --- 0.19188 0.19481 0.20661 0.22055 0.22237 Eigenvalues --- 0.22838 0.22887 0.23105 0.23616 0.24030 Eigenvalues --- 0.24244 0.24635 0.24957 0.24998 0.25073 Eigenvalues --- 0.25209 0.25752 0.25875 0.26389 0.26420 Eigenvalues --- 0.29594 0.30055 0.30501 0.31368 0.32562 Eigenvalues --- 0.33704 0.34162 0.34816 0.34952 0.35001 Eigenvalues --- 0.35071 0.35126 0.35363 0.35848 0.35950 Eigenvalues --- 0.35988 0.35997 0.36035 0.36086 0.36185 Eigenvalues --- 0.36407 0.36491 0.36618 0.37203 0.38545 Eigenvalues --- 0.39139 0.40244 0.41319 0.42341 0.42921 Eigenvalues --- 0.43179 0.43849 0.46112 0.46261 0.46904 Eigenvalues --- 0.47166 0.47404 0.47625 0.47969 0.48312 Eigenvalues --- 0.48844 0.49499 0.50503 0.52206 0.52750 Eigenvalues --- 0.53524 0.53836 0.54541 0.55809 0.60179 Eigenvalues --- 0.63624 0.67359 1.28920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.72399335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77535178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -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 0.000192 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.094818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902639 8.103268 6.707128 2 9 0 -1.697538 11.031079 3.033329 3 9 0 2.321362 9.169071 -0.074004 4 8 0 1.177216 8.315194 4.492720 5 7 0 1.079598 11.286780 4.980639 6 7 0 2.365610 11.070309 5.324546 7 7 0 2.158135 13.025394 4.211689 8 7 0 -0.480596 7.326329 6.511787 9 7 0 3.577267 4.015176 12.028423 10 6 0 2.968227 12.140224 4.843161 11 6 0 0.976829 12.448664 4.315893 12 6 0 0.046937 10.313846 5.240964 13 6 0 0.063462 9.133605 4.239663 14 6 0 -1.258231 8.319405 4.395991 15 6 0 -1.262771 7.089758 3.487165 16 6 0 -1.428027 7.895494 5.824428 17 6 0 -2.170561 7.374848 8.072370 18 6 0 -0.877253 7.027808 7.795489 19 6 0 2.820842 4.525245 11.312943 20 6 0 0.069062 6.385242 8.712453 21 6 0 -0.209568 6.270270 10.078502 22 6 0 0.686210 5.659405 10.933961 23 6 0 1.889850 5.153209 10.432470 24 6 0 2.181567 5.265194 9.070347 25 6 0 1.275853 5.875803 8.223214 26 6 0 0.192922 9.629565 2.812041 27 6 0 1.221429 9.171279 1.995194 28 6 0 1.317932 9.627573 0.693811 29 6 0 0.424513 10.533190 0.153491 30 6 0 -0.603796 11.000372 0.960245 31 6 0 -0.697581 10.542479 2.259120 32 1 0 4.028996 12.289521 4.958771 33 1 0 0.036855 12.824727 3.947821 34 1 0 0.991238 7.853607 5.328400 35 1 0 -2.085157 8.975318 4.125434 36 1 0 -2.727378 7.232250 8.982111 37 1 0 -1.127940 6.671679 10.482403 38 1 0 0.464182 5.577215 11.987844 39 1 0 3.111005 4.872969 8.683949 40 1 0 1.495173 5.957263 7.169219 41 1 0 1.937571 8.464189 2.381877 42 1 0 0.535067 10.864582 -0.868051 43 1 0 -1.328197 11.713698 0.596331 44 1 0 -0.907528 10.831561 5.209669 45 1 0 0.199277 9.921140 6.243410 46 1 0 -0.412474 6.452170 3.721727 47 1 0 -2.178401 6.518460 3.627675 48 1 0 -1.197912 7.387592 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849860 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646906 4.215455 4.784679 0.000000 5 N 5.382725 3.401453 5.619260 3.012958 0.000000 6 N 6.202364 4.664803 5.723724 3.113659 1.348688 7 N 7.487721 4.498004 5.767585 4.819457 2.185705 8 N 2.551095 5.225494 7.390488 2.793354 4.523692 9 N 9.328336 12.568141 13.213958 9.002067 10.430045 10 C 7.364676 5.125920 5.781410 4.238087 2.077062 11 C 6.296883 3.287363 5.642225 4.142101 1.342544 12 C 3.966900 2.903665 5.893420 2.414955 1.442483 13 C 3.993462 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752938 3.991116 5.463650 2.909703 5.033105 16 C 1.731130 4.206514 7.104324 2.955822 4.301277 17 C 1.711847 6.243693 9.474176 4.990566 5.951936 18 C 2.538372 6.275126 8.760426 4.097132 5.467311 19 C 8.171537 11.458344 12.307606 7.973748 9.425941 20 C 3.975418 7.546994 9.488118 4.770625 6.242811 21 C 4.688142 8.632138 10.857350 6.107851 7.267429 22 C 6.059573 9.846681 11.669052 6.984546 8.201472 23 C 6.748998 10.107719 11.256080 6.766581 8.246191 24 C 6.283997 9.205349 9.943789 5.591590 7.362033 25 C 4.971913 7.896381 8.987910 4.458356 6.311218 26 C 5.204208 2.363694 3.615463 2.349699 2.869733 27 C 6.352237 3.613440 2.343382 2.640544 3.661740 28 C 7.503113 4.066477 1.344111 4.021672 4.602897 29 C 7.741099 3.611712 2.347469 4.931022 4.929339 30 C 6.834073 2.344119 3.602761 4.781272 4.367998 31 C 5.531438 1.355745 4.055088 3.669419 3.334519 32 H 8.284264 6.171239 6.162958 4.913769 3.115271 33 H 6.208588 2.657365 5.895581 4.683292 2.125866 34 H 4.138297 4.753230 5.717136 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011223 36 H 2.442322 7.133000 10.547715 6.047583 6.851574 37 H 4.410409 8.649712 11.382987 6.625042 7.512775 38 H 6.752954 10.705186 12.721585 8.011356 9.059735 39 H 7.106797 9.642298 9.786816 5.758025 7.679719 40 H 4.915243 7.283035 7.966341 3.581143 5.776360 41 H 6.501207 4.497481 2.583700 2.248555 3.931501 42 H 8.765045 4.498112 2.587686 5.970729 5.889137 43 H 7.270208 2.557605 4.499306 5.745326 5.020149 44 H 3.696814 2.323871 6.411458 3.345485 2.051426 45 H 3.625132 3.890307 6.706607 2.569113 2.057796 46 H 4.223704 4.805381 5.409527 2.567568 5.213884 47 H 3.538244 4.576921 6.401252 3.903424 5.931437 48 H 4.648434 3.724790 4.678698 3.272053 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688251 0.000000 9 N 9.807394 12.012464 7.606790 0.000000 10 C 1.318938 1.355924 6.152421 10.863486 0.000000 11 C 2.201354 1.318697 5.760586 11.720457 2.082982 12 C 2.440383 3.587347 3.289155 9.909897 3.468117 13 C 3.198075 4.419781 2.953776 9.960418 4.223935 14 C 4.643480 5.818234 2.463231 10.008119 5.715029 15 C 5.690862 6.889072 3.133066 10.287473 6.726610 16 C 4.972023 6.463541 1.301552 8.865630 6.189319 17 C 6.464040 8.097600 2.300816 7.744370 7.716459 18 C 5.741388 7.617627 1.376352 6.843715 7.045620 19 C 8.882905 11.095923 6.465034 1.159422 9.993383 20 C 6.221085 8.289313 2.455748 5.377766 7.516408 21 C 7.229939 9.255118 3.729635 4.819519 8.483132 22 C 7.972691 10.080342 4.867823 3.501363 9.181855 23 C 7.831303 10.037001 5.070821 2.586418 9.012305 24 C 6.911168 9.155752 4.228666 3.501534 8.108882 25 C 6.047540 8.245447 2.849232 4.820586 7.316547 26 C 3.620635 4.165661 4.409834 11.310033 4.258071 27 C 4.000007 4.543619 5.167237 11.523934 4.469547 28 C 4.962139 4.962519 6.509936 12.848230 5.123865 29 C 5.549429 5.068086 7.178517 13.908212 5.571898 30 C 5.279146 4.722379 6.658332 13.739680 5.397744 31 C 4.365614 4.258228 5.336280 12.502772 4.761114 32 H 2.094545 2.144705 6.883426 10.892604 1.077444 33 H 3.224353 2.147027 6.088847 12.467511 3.140560 34 H 3.498012 5.418124 1.960797 8.143182 4.745422 35 H 5.063220 5.866523 3.314885 10.914362 6.005702 36 H 7.351668 8.954646 3.340567 7.705720 8.582485 37 H 7.626030 9.512615 4.075956 5.620155 8.859155 38 H 8.842457 10.900157 5.825737 3.483232 10.019472 39 H 7.088599 9.347251 4.861776 3.484066 8.221012 40 H 5.504882 7.690577 2.492032 5.631934 6.768267 41 H 3.954034 4.919497 4.919188 10.748868 4.542401 42 H 6.460764 5.753887 8.246988 14.916045 6.337624 43 H 6.034417 5.190942 7.413505 14.629544 6.056133 44 H 3.283844 3.899635 3.763567 10.633527 4.107116 45 H 2.618759 4.195402 2.695794 8.930711 3.814723 46 H 5.622632 7.074982 2.924590 9.531955 6.711238 47 H 6.651822 7.841352 3.442861 10.486501 7.718122 48 H 5.879545 6.795511 4.132780 11.228147 6.760833 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439429 1.547852 0.000000 14 C 4.696029 2.528880 1.560202 0.000000 15 C 5.866897 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892123 2.503785 1.499654 2.477765 17 C 7.054133 4.644552 4.772183 3.903882 4.682891 18 C 6.703051 4.263540 4.238305 3.656495 4.325982 19 C 10.730315 8.835801 8.880958 8.881369 9.192139 20 C 7.544459 5.242676 5.249703 4.912692 5.438176 21 C 8.531574 6.310156 6.508861 6.131034 6.725067 22 C 9.485638 7.381240 7.567794 7.321305 7.829382 23 C 9.563984 7.548525 7.584860 7.508282 7.869339 24 C 8.698187 6.686531 6.541137 6.558202 6.809142 25 C 7.652390 5.486372 5.286950 5.200039 5.508944 26 C 3.289893 2.527690 1.516852 2.516199 3.004239 27 C 4.023273 3.635920 2.525856 3.555029 3.567907 28 C 4.603736 4.771058 3.793516 4.696174 4.572019 29 C 4.615158 5.106178 4.334281 5.072600 5.081095 30 C 3.981996 4.383985 3.832053 4.406837 4.702390 31 C 3.266115 3.081878 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824330 3.702737 4.709142 5.898398 34 H 4.705309 2.636688 1.919508 2.479206 3.009014 35 H 4.634239 2.753524 2.157468 1.089601 2.153844 36 H 7.918695 5.584733 5.821921 4.936882 5.688569 37 H 8.708011 6.489869 6.815594 6.306853 7.009018 38 H 10.312054 8.254100 8.534799 8.253639 8.805209 39 H 9.001432 7.130624 6.869659 7.025292 7.144972 40 H 7.109743 4.979495 4.552059 4.566371 4.737755 41 H 4.532051 3.894882 2.722456 3.780313 3.654163 42 H 5.438543 6.153182 5.413634 6.115879 6.037335 43 H 4.437168 5.042142 4.676266 5.095443 5.453625 44 H 2.639064 1.086283 2.183298 2.663830 4.134526 45 H 3.272351 1.087347 2.157235 2.846549 4.213217 46 H 6.183942 4.175127 2.772159 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088348 48 H 5.818478 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014987 2.496360 3.708415 1.398908 22 C 5.964682 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195449 4.257306 1.426996 2.791350 24 C 5.521198 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191999 5.722689 10.257942 6.734674 27 C 4.828072 7.187825 6.530112 10.533955 7.362847 28 C 6.071541 8.466846 7.874735 11.876803 8.739050 29 C 6.522949 8.911687 8.507786 12.898494 9.517754 30 C 5.829228 8.135201 7.910537 12.682025 9.047037 31 C 4.500167 6.782141 6.560227 11.426203 7.714653 32 H 7.059457 8.501942 7.733296 10.105401 8.039385 33 H 5.474017 7.182323 7.017436 11.440149 8.010600 34 H 2.469948 4.213734 3.203082 7.088032 3.802410 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825403 2.718412 2.721981 4.570542 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396648 39 H 6.157542 5.876084 4.619404 2.667718 3.397234 40 H 3.756368 4.032720 2.677067 4.580232 2.144418 41 H 4.847867 7.102472 6.268462 9.800989 6.920226 42 H 7.580138 9.971449 9.579792 13.920797 10.586203 43 H 6.474693 8.684835 8.601674 13.554858 9.808987 44 H 3.044559 4.662529 4.599556 9.535215 5.743951 45 H 2.631902 3.929991 3.455321 7.854200 4.314593 46 H 2.745157 4.782290 4.140401 8.473130 5.014350 47 H 2.699075 4.526453 4.395804 9.382360 5.560918 48 H 3.427887 5.713586 5.374944 10.150546 6.475033 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015504 9.053788 8.999347 7.884721 6.674148 27 C 8.706519 9.618798 9.369060 8.138620 7.046372 28 C 10.083509 11.000277 10.732590 9.483805 8.412458 29 C 10.820369 11.833883 11.693964 10.504729 9.356092 30 C 10.279683 11.387056 11.407481 10.316213 9.085428 31 C 8.923714 10.050481 10.126336 9.084715 7.825773 32 H 8.967076 9.530769 9.244689 8.346209 7.705333 33 H 8.978133 10.028442 10.214521 9.380116 8.252372 34 H 5.149016 6.027428 5.843901 4.703076 3.517480 35 H 6.802510 8.064230 8.377822 7.511466 6.139641 36 H 2.909784 4.235109 5.267329 5.289124 4.294385 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286225 9.086851 8.704993 7.418135 6.423303 42 H 11.894924 12.899775 12.734088 11.525444 10.396527 43 H 10.990624 12.148206 12.253386 11.212073 9.951454 44 H 6.708059 7.877736 8.206501 7.445252 6.197430 45 H 5.310738 6.356160 6.568061 5.796454 4.630702 46 H 6.362614 7.338386 7.212632 6.061822 4.842110 47 H 6.749154 7.894669 8.044862 7.085384 5.784795 48 H 7.780643 8.868294 8.852753 7.736785 6.467240 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138022 5.136989 5.711893 6.258411 6.254028 33 H 3.394615 4.308555 4.738305 4.449535 3.558695 34 H 3.181728 3.591588 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234987 8.256509 9.528800 9.938569 9.113654 37 H 8.326357 9.154248 10.513617 11.135879 10.473003 38 H 10.034464 10.646303 12.028693 12.830244 12.335280 39 H 8.100599 8.172234 9.469090 10.584141 10.535673 40 H 5.845225 6.097161 7.445368 8.444280 8.269823 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899034 4.197838 5.176411 5.237202 4.263607 45 H 3.443740 4.433331 5.668829 6.124740 5.451742 46 H 3.360040 3.611663 4.716541 5.485214 5.324333 47 H 3.995923 4.610996 5.522543 5.912966 5.448128 48 H 2.664141 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716713 0.000000 33 H 2.932535 4.152789 0.000000 34 H 4.416178 5.389057 5.246797 0.000000 35 H 2.804370 7.004375 4.399140 3.488492 0.000000 36 H 7.763782 9.349431 8.016287 5.250124 5.199813 37 H 9.098939 9.416191 9.050829 5.696632 6.828915 38 H 10.984153 10.352334 10.832867 7.057475 8.936651 39 H 9.376945 8.350144 9.752526 4.963600 8.037999 40 H 7.066927 7.169647 7.724387 2.690481 5.584984 41 H 3.358331 5.064347 5.007913 3.154418 4.414021 42 H 3.376739 6.941891 5.223314 6.904351 5.947250 43 H 2.129389 6.932674 3.785530 6.532424 4.530594 44 H 2.972101 5.153432 2.541029 3.533782 2.451125 45 H 4.130979 4.682549 3.704986 2.395651 3.255618 46 H 4.353290 7.438521 6.392378 2.552612 3.054035 47 H 4.500944 8.579553 6.691700 3.836886 2.508507 48 H 3.199556 7.594908 5.775291 3.652359 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263475 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304112 4.943526 4.291545 0.000000 40 H 4.768869 4.285825 4.942319 2.465971 0.000000 41 H 8.175728 8.844714 10.138052 7.347783 5.422088 42 H 10.993775 12.213879 13.900910 11.566140 9.465796 43 H 9.610536 11.099392 13.062757 11.485280 9.182093 44 H 5.522520 6.719742 8.685241 7.982734 5.776815 45 H 4.826586 5.503596 7.206829 6.318103 4.271861 46 H 5.799910 6.801972 8.358395 6.287482 3.971052 47 H 5.429628 6.936443 8.818255 7.500091 5.133480 48 H 6.718177 8.072321 9.856948 7.990593 5.625238 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246667 4.715720 0.000000 45 H 4.478371 7.181623 6.118492 1.767061 0.000000 46 H 3.371368 6.436868 6.187918 4.651679 4.332076 47 H 4.720073 6.816394 6.074734 4.766619 4.906491 48 H 3.315713 5.103960 4.705251 4.427657 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630468605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231943795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000002 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3073. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3073. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000118 0.000005810 0.000002229 2 9 0.000002894 0.000004372 0.000002056 3 9 -0.000002840 -0.000002469 -0.000001288 4 8 -0.000001140 -0.000001378 -0.000000573 5 7 0.000004676 -0.000001246 0.000000069 6 7 0.000004765 -0.000003798 -0.000000844 7 7 0.000007329 -0.000003180 -0.000000326 8 7 -0.000001512 0.000001271 0.000000402 9 7 -0.000003648 -0.000007549 -0.000003362 10 6 0.000006378 -0.000004829 -0.000001083 11 6 0.000006563 -0.000000860 0.000000275 12 6 0.000003138 0.000000536 0.000000599 13 6 0.000000354 0.000000904 0.000000344 14 6 -0.000001127 0.000003213 0.000001134 15 6 -0.000004127 0.000003404 0.000000845 16 6 -0.000000982 0.000003176 0.000001118 17 6 -0.000000149 0.000004119 0.000001581 18 6 -0.000001099 0.000001691 0.000000526 19 6 -0.000003224 -0.000005961 -0.000002646 20 6 -0.000001676 -0.000000177 -0.000000315 21 6 -0.000000812 -0.000000039 -0.000000111 22 6 -0.000001402 -0.000001829 -0.000000902 23 6 -0.000002745 -0.000003984 -0.000001888 24 6 -0.000003546 -0.000004244 -0.000002154 25 6 -0.000002911 -0.000002407 -0.000001232 26 6 0.000000128 0.000000858 0.000000315 27 6 -0.000001326 -0.000000886 -0.000000473 28 6 -0.000001396 -0.000000771 -0.000000525 29 6 -0.000000087 0.000001011 0.000000394 30 6 0.000001374 0.000002738 0.000001245 31 6 0.000001543 0.000002562 0.000001151 32 1 0.000006712 -0.000006786 -0.000001826 33 1 0.000007011 0.000000855 0.000001203 34 1 -0.000001329 -0.000001147 -0.000000702 35 1 -0.000000128 0.000004826 0.000001866 36 1 0.000000146 0.000004930 0.000001961 37 1 0.000000177 0.000001656 0.000000662 38 1 -0.000000759 -0.000001685 -0.000000761 39 1 -0.000004486 -0.000005929 -0.000002826 40 1 -0.000003569 -0.000002570 -0.000001407 41 1 -0.000002348 -0.000002297 -0.000001159 42 1 -0.000000207 0.000001026 0.000000384 43 1 0.000002419 0.000004203 0.000001917 44 1 0.000004176 0.000002370 0.000001432 45 1 0.000003211 0.000000063 0.000000378 46 1 -0.000005151 0.000001795 0.000000076 47 1 -0.000005080 0.000005110 0.000001379 48 1 -0.000004303 0.000003523 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007549 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000038 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= -1.86D-11 DEPred=-1.09D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00233 0.00287 0.00350 0.00691 Eigenvalues --- 0.00842 0.01131 0.01349 0.01686 0.01762 Eigenvalues --- 0.01828 0.01888 0.01944 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02287 Eigenvalues --- 0.02298 0.02313 0.02317 0.02328 0.02547 Eigenvalues --- 0.02597 0.02672 0.03827 0.04708 0.04831 Eigenvalues --- 0.04963 0.05122 0.05378 0.05455 0.05595 Eigenvalues --- 0.05696 0.05935 0.05978 0.06553 0.06915 Eigenvalues --- 0.07566 0.08310 0.08473 0.09607 0.12746 Eigenvalues --- 0.14908 0.15544 0.15793 0.15896 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16021 0.16081 0.16165 0.16439 0.17097 Eigenvalues --- 0.19187 0.19478 0.20707 0.22056 0.22255 Eigenvalues --- 0.22808 0.22897 0.23101 0.23619 0.24038 Eigenvalues --- 0.24261 0.24648 0.24958 0.24998 0.25081 Eigenvalues --- 0.25214 0.25763 0.25864 0.26356 0.26409 Eigenvalues --- 0.29550 0.30051 0.30492 0.31336 0.32540 Eigenvalues --- 0.33686 0.34177 0.34808 0.34948 0.34999 Eigenvalues --- 0.35065 0.35120 0.35357 0.35846 0.35950 Eigenvalues --- 0.35988 0.35997 0.36036 0.36081 0.36178 Eigenvalues --- 0.36410 0.36491 0.36618 0.37210 0.38564 Eigenvalues --- 0.39153 0.40217 0.41317 0.42345 0.42917 Eigenvalues --- 0.43158 0.43818 0.46106 0.46259 0.46887 Eigenvalues --- 0.47134 0.47390 0.47625 0.47966 0.48305 Eigenvalues --- 0.48845 0.49458 0.50503 0.52198 0.52747 Eigenvalues --- 0.53489 0.53846 0.54533 0.55840 0.60194 Eigenvalues --- 0.63634 0.67438 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.45981638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10544977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 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-0.00000 3.13377 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000043 0.000004 NO Predicted change in Energy=-2.093657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902623 8.103304 6.707140 2 9 0 -1.697555 11.031060 3.033310 3 9 0 2.321387 9.169084 -0.073989 4 8 0 1.177222 8.315216 4.492733 5 7 0 1.079574 11.286795 4.980645 6 7 0 2.365579 11.070343 5.324590 7 7 0 2.158114 13.025407 4.211695 8 7 0 -0.480595 7.326320 6.511782 9 7 0 3.577255 4.015124 12.028399 10 6 0 2.968198 12.140255 4.843203 11 6 0 0.976811 12.448668 4.315878 12 6 0 0.046916 10.313856 5.240960 13 6 0 0.063461 9.133612 4.239664 14 6 0 -1.258225 8.319398 4.395988 15 6 0 -1.262746 7.089746 3.487169 16 6 0 -1.428023 7.895494 5.824427 17 6 0 -2.170543 7.374884 8.072382 18 6 0 -0.877245 7.027819 7.795491 19 6 0 2.820834 4.525204 11.312924 20 6 0 0.069068 6.385243 8.712450 21 6 0 -0.209532 6.270327 10.078511 22 6 0 0.686243 5.659448 10.933965 23 6 0 1.889847 5.153183 10.432456 24 6 0 2.181532 5.265114 9.070322 25 6 0 1.275824 5.875736 8.223194 26 6 0 0.192924 9.629567 2.812041 27 6 0 1.221442 9.171289 1.995202 28 6 0 1.317947 9.627577 0.693818 29 6 0 0.424520 10.533181 0.153487 30 6 0 -0.603799 11.000355 0.960233 31 6 0 -0.697587 10.542467 2.259109 32 1 0 4.028963 12.289565 4.958838 33 1 0 0.036843 12.824714 3.947775 34 1 0 0.991242 7.853623 5.328409 35 1 0 -2.085157 8.975301 4.125423 36 1 0 -2.727355 7.232301 8.982130 37 1 0 -1.127874 6.671791 10.482423 38 1 0 0.464240 5.577301 11.987856 39 1 0 3.110943 4.872835 8.683912 40 1 0 1.495117 5.957155 7.169191 41 1 0 1.937589 8.464210 2.381894 42 1 0 0.535076 10.864569 -0.868056 43 1 0 -1.328207 11.713670 0.596310 44 1 0 -0.907553 10.831564 5.209652 45 1 0 0.199247 9.921155 6.243409 46 1 0 -0.412445 6.452167 3.721742 47 1 0 -2.178372 6.518441 3.627675 48 1 0 -1.197881 7.387575 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849842 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646895 4.215456 4.784679 0.000000 5 N 5.382684 3.401464 5.619264 3.012952 0.000000 6 N 6.202315 4.664822 5.723757 3.113664 1.348688 7 N 7.487683 4.498021 5.767580 4.819443 2.185704 8 N 2.551095 5.225501 7.390485 2.793355 4.523701 9 N 9.328335 12.568158 13.213944 9.002067 10.430075 10 C 7.364630 5.125941 5.781436 4.238084 2.077062 11 C 6.296850 3.287373 5.642206 4.142085 1.342544 12 C 3.966863 2.903666 5.893421 2.414954 1.442483 13 C 3.993447 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789325 2.437372 3.822639 15 C 3.752960 3.991116 5.463653 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955820 4.301271 17 C 1.711847 6.243683 9.474173 4.990555 5.951903 18 C 2.538372 6.275127 8.760421 4.097126 5.467301 19 C 8.171536 11.458359 12.307593 7.973748 9.425967 20 C 3.975418 7.547000 9.488110 4.770621 6.242813 21 C 4.688143 8.632129 10.857329 6.107829 7.267392 22 C 6.059574 9.846677 11.669031 6.984528 8.201448 23 C 6.748997 10.107732 11.256068 6.766579 8.246210 24 C 6.283994 9.205377 9.943790 5.591608 7.362093 25 C 4.971910 7.896407 8.987914 4.458377 6.311275 26 C 5.204198 2.363694 3.615463 2.349699 2.869738 27 C 6.352232 3.613441 2.343382 2.640544 3.661743 28 C 7.503110 4.066477 1.344111 4.021673 4.602903 29 C 7.741094 3.611711 2.347469 4.931022 4.929349 30 C 6.834064 2.344118 3.602760 4.781272 4.368010 31 C 5.531426 1.355745 4.055088 3.669419 3.334529 32 H 8.284215 6.171264 6.163000 4.913769 3.115271 33 H 6.208564 2.657363 5.895538 4.683271 2.125865 34 H 4.138287 4.753232 5.717134 0.972631 3.451871 35 H 2.844976 2.359892 6.090176 3.348693 4.011226 36 H 2.442324 7.132988 10.547711 6.047571 6.851533 37 H 4.410411 8.649685 11.382957 6.625006 7.512700 38 H 6.752956 10.705173 12.721557 8.011329 9.059689 39 H 7.106794 9.642338 9.786827 5.758059 7.679813 40 H 4.915237 7.283075 7.966359 3.581192 5.776459 41 H 6.501204 4.497481 2.583701 2.248555 3.931499 42 H 8.765041 4.498112 2.587686 5.970729 5.889147 43 H 7.270197 2.557605 4.499306 5.745326 5.020162 44 H 3.696779 2.323869 6.411455 3.345485 2.051427 45 H 3.625083 3.890306 6.706609 2.569114 2.057795 46 H 4.223723 4.805383 5.409533 2.567571 5.213884 47 H 3.538281 4.576919 6.401254 3.903426 5.931437 48 H 4.648455 3.724791 4.678699 3.272051 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688257 0.000000 9 N 9.807412 12.012495 7.606788 0.000000 10 C 1.318938 1.355924 6.152423 10.863506 0.000000 11 C 2.201354 1.318696 5.760597 11.720493 2.082982 12 C 2.440382 3.587346 3.289168 9.909927 3.468117 13 C 3.198084 4.419777 2.953781 9.960425 4.223939 14 C 4.643485 5.818235 2.463229 10.008114 5.715033 15 C 5.690871 6.889071 3.133052 10.287445 6.726616 16 C 4.972013 6.463535 1.301552 8.865628 6.189310 17 C 6.463991 8.097567 2.300816 7.744369 7.716412 18 C 5.741364 7.617615 1.376351 6.843714 7.045598 19 C 8.882918 11.095949 6.465032 1.159422 9.993398 20 C 6.221071 8.289312 2.455747 5.377765 7.516396 21 C 7.229877 9.255073 3.729631 4.819519 8.483070 22 C 7.972643 10.080310 4.867820 3.501363 9.181806 23 C 7.831309 10.037018 5.070818 2.586418 9.012312 24 C 6.911227 9.155815 4.228666 3.501534 8.108942 25 C 6.047595 8.245505 2.849233 4.820586 7.316603 26 C 3.620658 4.165661 4.409837 11.310036 4.258089 27 C 4.000034 4.543613 5.167237 11.523929 4.469566 28 C 4.962172 4.962518 6.509935 12.848223 5.123893 29 C 5.549464 5.068095 7.178517 13.908211 5.571931 30 C 5.279178 4.722395 6.658334 13.739686 5.397777 31 C 4.365640 4.258241 5.336283 12.502780 4.761139 32 H 2.094546 2.144705 6.883425 10.892617 1.077444 33 H 3.224353 2.147027 6.088860 12.467554 3.140560 34 H 3.498014 5.418117 1.960797 8.143182 4.745418 35 H 5.063226 5.866528 3.314886 10.914362 6.005709 36 H 7.351608 8.954604 3.340567 7.705718 8.582427 37 H 7.625924 9.512528 4.075950 5.620157 8.859047 38 H 8.842382 10.900099 5.825733 3.483232 10.019394 39 H 7.088703 9.347354 4.861777 3.484065 8.221120 40 H 5.504993 7.690678 2.492035 5.631934 6.768376 41 H 3.954057 4.919484 4.919186 10.748857 4.542412 42 H 6.460800 5.753898 8.246987 14.916042 6.337660 43 H 6.034447 5.190963 7.413508 14.629553 6.056168 44 H 3.283842 3.899638 3.763585 10.633564 4.107116 45 H 2.618751 4.195402 2.695808 8.930748 3.814718 46 H 5.622641 7.074978 2.924570 9.531917 6.711242 47 H 6.651829 7.841352 3.442847 10.486468 7.718127 48 H 5.879558 6.795511 4.132767 11.228116 6.760844 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439421 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892119 2.503783 1.499654 2.477765 17 C 7.054108 4.644527 4.772172 3.903883 4.682902 18 C 6.703047 4.263536 4.238301 3.656493 4.325978 19 C 10.730347 8.835828 8.880965 8.881364 9.192112 20 C 7.544467 5.242684 5.249703 4.912689 5.438163 21 C 8.531544 6.310134 6.508845 6.131029 6.725064 22 C 9.485621 7.381230 7.567783 7.321300 7.829372 23 C 9.564009 7.548548 7.584865 7.508277 7.869315 24 C 8.698249 6.686583 6.541159 6.558199 6.809106 25 C 7.652448 5.486423 5.286974 5.200038 5.508910 26 C 3.289884 2.527690 1.516852 2.516200 3.004241 27 C 4.023256 3.635920 2.525856 3.555030 3.567909 28 C 4.603721 4.771059 3.793516 4.696175 4.572021 29 C 4.615150 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702391 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118833 6.635765 7.563472 33 H 1.077242 2.824330 3.702721 4.709137 5.898386 34 H 4.705302 2.636693 1.919509 2.479205 3.009009 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918664 5.584703 5.821908 4.936883 5.688584 37 H 8.707944 6.489815 6.815562 6.306845 7.009027 38 H 10.312015 8.254073 8.534779 8.253632 8.805206 39 H 9.001527 7.130700 6.869695 7.025291 7.144927 40 H 7.109837 4.979579 4.552104 4.566371 4.737706 41 H 4.532030 3.894881 2.722456 3.780314 3.654166 42 H 5.438535 6.153183 5.413634 6.115879 6.037337 43 H 4.437174 5.042144 4.676266 5.095442 5.453625 44 H 2.639068 1.086283 2.183297 2.663832 4.134527 45 H 3.272354 1.087347 2.157234 2.846545 4.213213 46 H 6.183935 4.175126 2.772161 2.157894 1.088367 47 H 6.752510 4.686126 3.498495 2.163429 1.088348 48 H 5.818472 4.236237 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195447 4.257304 1.426996 2.791349 24 C 5.521197 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257945 6.734672 27 C 4.828071 7.187819 6.530107 10.533949 7.362842 28 C 6.071541 8.466841 7.874730 11.876796 8.739045 29 C 6.522948 8.911682 8.507783 12.898493 9.517751 30 C 5.829226 8.135194 7.910535 12.682030 9.047037 31 C 4.500166 6.782132 6.560225 11.426211 7.714654 32 H 7.059446 8.501889 7.733268 10.105408 8.039365 33 H 5.474017 7.182310 7.017441 11.440187 8.010616 34 H 2.469945 4.213724 3.203076 7.088032 3.802405 35 H 2.117646 4.259942 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718419 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157543 5.876080 4.619404 2.667717 3.397234 40 H 3.756367 4.032713 2.677065 4.580232 2.144417 41 H 4.847867 7.102467 6.268457 9.800979 6.920219 42 H 7.580137 9.971444 9.579788 13.920793 10.586200 43 H 6.474691 8.684828 8.601673 13.554866 9.808988 44 H 3.044560 4.662510 4.599561 9.535249 5.743967 45 H 2.631892 3.929955 3.455313 7.854233 4.314602 46 H 2.745155 4.782299 4.140392 8.473094 5.014330 47 H 2.699078 4.526475 4.395804 9.382329 5.560906 48 H 3.427888 5.713597 5.374939 10.150517 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015488 9.053775 8.999349 7.884738 6.674166 27 C 8.706500 9.618780 9.369055 8.138630 7.046383 28 C 10.083491 11.000259 10.732583 9.483812 8.412467 29 C 10.820353 11.833869 11.693962 10.504739 9.356103 30 C 10.279669 11.387046 11.407484 10.316230 9.085444 31 C 8.923700 10.050472 10.126342 9.084735 7.825793 32 H 8.967001 9.530706 9.244687 8.346269 7.705387 33 H 8.978119 10.028440 10.214553 9.380178 8.252429 34 H 5.148996 6.027411 5.843900 4.703093 3.517500 35 H 6.802508 8.064228 8.377823 7.511468 6.139644 36 H 2.909790 4.235112 5.267326 5.289118 4.294378 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286203 9.086830 8.704983 7.418139 6.423311 42 H 11.894907 12.899760 12.734084 11.525453 10.396537 43 H 10.990612 12.148198 12.253392 11.212092 9.951472 44 H 6.708048 7.877736 8.206530 7.445306 6.197483 45 H 5.310711 6.356148 6.568089 5.796517 4.630765 46 H 6.362605 7.338370 7.212599 6.061775 4.842065 47 H 6.749161 7.894666 8.044836 7.085337 5.784750 48 H 7.780638 8.868282 8.852727 7.736749 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138046 5.137018 5.711933 6.258457 6.254070 33 H 3.394587 4.308518 4.738265 4.449499 3.558668 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234978 8.256502 9.528795 9.938563 9.113646 37 H 8.326326 9.154217 10.513587 11.135850 10.472976 38 H 10.034443 10.646278 12.028668 12.830222 12.335262 39 H 8.100629 8.172255 9.469108 10.584164 10.535702 40 H 5.845261 6.097189 7.445391 8.444305 8.269853 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176407 5.237199 4.263604 45 H 3.443741 4.433333 5.668831 6.124742 5.451743 46 H 3.360044 3.611669 4.716547 5.485219 5.324337 47 H 3.995924 4.610998 5.522544 5.912965 5.448126 48 H 2.664141 3.038843 3.795239 4.214881 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716744 0.000000 33 H 2.932513 4.152789 0.000000 34 H 4.416178 5.389054 5.246787 0.000000 35 H 2.804369 7.004383 4.399139 3.488491 0.000000 36 H 7.763773 9.349365 8.016271 5.250113 5.199814 37 H 9.098911 9.416068 9.050782 5.696599 6.828909 38 H 10.984136 10.352237 10.832847 7.057451 8.936649 39 H 9.376978 8.350258 9.752613 4.963630 8.038004 40 H 7.066962 7.169759 7.724471 2.690532 5.584988 41 H 3.358331 5.064368 5.007876 3.154416 4.414023 42 H 3.376739 6.941941 5.223278 6.904350 5.947250 43 H 2.129389 6.932718 3.785512 6.532424 4.530593 44 H 2.972098 5.153431 2.541036 3.533788 2.451126 45 H 4.130979 4.682543 3.704992 2.395657 3.255612 46 H 4.353293 7.438530 6.392364 2.552605 3.054035 47 H 4.500943 8.579561 6.691691 3.836882 2.508506 48 H 3.199557 7.594924 5.775274 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263491 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304104 4.943526 4.291545 0.000000 40 H 4.768858 4.285824 4.942320 2.465973 0.000000 41 H 8.175721 8.844682 10.138023 7.347800 5.422114 42 H 10.993770 12.213851 13.900888 11.566159 9.465819 43 H 9.610528 11.099365 13.062741 11.485311 9.182123 44 H 5.522496 6.719700 8.685226 7.982809 5.776892 45 H 4.826544 5.503532 7.206800 6.318193 4.271961 46 H 5.799922 6.801976 8.358385 6.287422 3.970987 47 H 5.429656 6.936472 8.818264 7.500027 5.133410 48 H 6.718191 8.072326 9.856942 7.990548 5.625193 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371375 6.436873 6.187920 4.651680 4.332073 47 H 4.720077 6.816393 6.074731 4.766620 4.906486 48 H 3.315713 5.103960 4.705251 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631176140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232651320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000001 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000134 0.000005726 0.000002278 2 9 0.000002960 0.000004324 0.000002010 3 9 -0.000002773 -0.000002508 -0.000001322 4 8 -0.000000949 -0.000001315 -0.000000744 5 7 0.000004965 -0.000001256 0.000000113 6 7 0.000004618 -0.000003796 -0.000000977 7 7 0.000007604 -0.000003072 -0.000000322 8 7 -0.000001468 0.000001301 0.000000258 9 7 -0.000003677 -0.000007516 -0.000003363 10 6 0.000006228 -0.000004759 -0.000001092 11 6 0.000006470 -0.000001101 0.000000439 12 6 0.000003218 0.000000634 0.000000633 13 6 0.000000062 0.000000658 0.000000307 14 6 -0.000001085 0.000003308 0.000001097 15 6 -0.000004156 0.000003439 0.000000834 16 6 -0.000000907 0.000003238 0.000001206 17 6 -0.000000351 0.000004108 0.000001555 18 6 -0.000001070 0.000001788 0.000000549 19 6 -0.000003223 -0.000005938 -0.000002700 20 6 -0.000001625 -0.000000263 -0.000000275 21 6 -0.000000915 0.000000009 -0.000000088 22 6 -0.000001424 -0.000001893 -0.000000873 23 6 -0.000002635 -0.000004058 -0.000001881 24 6 -0.000003419 -0.000004257 -0.000002041 25 6 -0.000002959 -0.000002344 -0.000001310 26 6 0.000000191 0.000000821 0.000000375 27 6 -0.000001279 -0.000000915 -0.000000496 28 6 -0.000001422 -0.000000767 -0.000000432 29 6 -0.000000063 0.000000998 0.000000362 30 6 0.000001330 0.000002786 0.000001252 31 6 0.000001353 0.000002723 0.000001193 32 1 0.000006674 -0.000006813 -0.000001859 33 1 0.000006923 0.000000957 0.000001176 34 1 -0.000001404 -0.000001272 -0.000000548 35 1 -0.000000107 0.000004818 0.000001848 36 1 0.000000131 0.000004968 0.000001926 37 1 0.000000197 0.000001570 0.000000645 38 1 -0.000000789 -0.000001702 -0.000000730 39 1 -0.000004484 -0.000005895 -0.000002833 40 1 -0.000003542 -0.000002542 -0.000001411 41 1 -0.000002360 -0.000002318 -0.000001185 42 1 -0.000000219 0.000001039 0.000000362 43 1 0.000002451 0.000004184 0.000001918 44 1 0.000004116 0.000002395 0.000001411 45 1 0.000003173 0.000000085 0.000000416 46 1 -0.000005107 0.000001773 0.000000092 47 1 -0.000005068 0.000005114 0.000001381 48 1 -0.000004322 0.000003536 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007604 RMS 0.000002833 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 0.000000037 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= -2.82D-11 DEPred=-2.09D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00233 0.00314 0.00356 0.00688 Eigenvalues --- 0.00845 0.01136 0.01356 0.01686 0.01764 Eigenvalues --- 0.01829 0.01893 0.01945 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02288 Eigenvalues --- 0.02298 0.02313 0.02317 0.02329 0.02558 Eigenvalues --- 0.02602 0.02678 0.03845 0.04710 0.04831 Eigenvalues --- 0.04964 0.05121 0.05378 0.05459 0.05596 Eigenvalues --- 0.05697 0.05951 0.05977 0.06564 0.06963 Eigenvalues --- 0.07575 0.08334 0.08481 0.09608 0.12763 Eigenvalues --- 0.14962 0.15564 0.15823 0.15895 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16022 0.16083 0.16166 0.16462 0.17096 Eigenvalues --- 0.19192 0.19488 0.20721 0.22055 0.22246 Eigenvalues --- 0.22835 0.22895 0.23107 0.23619 0.24034 Eigenvalues --- 0.24253 0.24645 0.24958 0.24999 0.25073 Eigenvalues --- 0.25212 0.25757 0.25873 0.26393 0.26407 Eigenvalues --- 0.29589 0.30053 0.30504 0.31355 0.32551 Eigenvalues --- 0.33701 0.34157 0.34818 0.34952 0.35000 Eigenvalues --- 0.35069 0.35123 0.35363 0.35848 0.35950 Eigenvalues --- 0.35988 0.35997 0.36035 0.36085 0.36183 Eigenvalues --- 0.36409 0.36491 0.36618 0.37214 0.38557 Eigenvalues --- 0.39170 0.40225 0.41323 0.42344 0.42920 Eigenvalues --- 0.43188 0.43832 0.46108 0.46255 0.46893 Eigenvalues --- 0.47158 0.47397 0.47628 0.47966 0.48313 Eigenvalues --- 0.48844 0.49491 0.50522 0.52199 0.52746 Eigenvalues --- 0.53532 0.53848 0.54547 0.55824 0.60190 Eigenvalues --- 0.63636 0.67385 1.28929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.54476459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71243280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14625 -0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 -0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000049 0.000004 NO Predicted change in Energy=-2.403018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902641 8.103263 6.707126 2 9 0 -1.697534 11.031081 3.033334 3 9 0 2.321360 9.169070 -0.074006 4 8 0 1.177216 8.315189 4.492718 5 7 0 1.079601 11.286777 4.980637 6 7 0 2.365616 11.070304 5.324532 7 7 0 2.158133 13.025395 4.211689 8 7 0 -0.480596 7.326329 6.511787 9 7 0 3.577267 4.015184 12.028428 10 6 0 2.968229 12.140221 4.843149 11 6 0 0.976827 12.448666 4.315899 12 6 0 0.046942 10.313843 5.240965 13 6 0 0.063464 9.133602 4.239662 14 6 0 -1.258231 8.319405 4.395991 15 6 0 -1.262774 7.089759 3.487163 16 6 0 -1.428027 7.895493 5.824427 17 6 0 -2.170563 7.374842 8.072368 18 6 0 -0.877254 7.027806 7.795489 19 6 0 2.820842 4.525250 11.312947 20 6 0 0.069061 6.385241 8.712453 21 6 0 -0.209573 6.270265 10.078502 22 6 0 0.686206 5.659402 10.933962 23 6 0 1.889850 5.153212 10.432472 24 6 0 2.181570 5.265202 9.070350 25 6 0 1.275856 5.875809 8.223216 26 6 0 0.192923 9.629564 2.812042 27 6 0 1.221429 9.171277 1.995193 28 6 0 1.317932 9.627573 0.693811 29 6 0 0.424513 10.533193 0.153493 30 6 0 -0.603793 11.000376 0.960249 31 6 0 -0.697579 10.542481 2.259123 32 1 0 4.029000 12.289517 4.958750 33 1 0 0.036850 12.824731 3.947837 34 1 0 0.991238 7.853603 5.328398 35 1 0 -2.085157 8.975320 4.125435 36 1 0 -2.727382 7.232242 8.982108 37 1 0 -1.127947 6.671668 10.482401 38 1 0 0.464176 5.577208 11.987844 39 1 0 3.111011 4.872982 8.683954 40 1 0 1.495178 5.957272 7.169223 41 1 0 1.937569 8.464185 2.381874 42 1 0 0.535067 10.864587 -0.868049 43 1 0 -1.328193 11.713704 0.596336 44 1 0 -0.907523 10.831557 5.209673 45 1 0 0.199285 9.921137 6.243410 46 1 0 -0.412478 6.452169 3.721724 47 1 0 -2.178405 6.518463 3.627673 48 1 0 -1.197916 7.387594 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849861 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646907 4.215455 4.784679 0.000000 5 N 5.382730 3.401449 5.619258 3.012960 0.000000 6 N 6.202373 4.664796 5.723711 3.113659 1.348688 7 N 7.487725 4.497997 5.767588 4.819463 2.185705 8 N 2.551095 5.225492 7.390489 2.793354 4.523692 9 N 9.328336 12.568137 13.213961 9.002068 10.430041 10 C 7.364684 5.125912 5.781400 4.238090 2.077062 11 C 6.296885 3.287359 5.642232 4.142107 1.342544 12 C 3.966905 2.903664 5.893420 2.414955 1.442483 13 C 3.993464 2.856006 4.868993 1.405091 2.493540 14 C 2.844670 3.066432 5.789324 2.437370 3.822639 15 C 3.752934 3.991115 5.463651 2.909703 5.033106 16 C 1.731130 4.206513 7.104324 2.955822 4.301278 17 C 1.711847 6.243693 9.474177 4.990568 5.951941 18 C 2.538372 6.275125 8.760428 4.097133 5.467313 19 C 8.171537 11.458340 12.307609 7.973748 9.425938 20 C 3.975418 7.546992 9.488120 4.770626 6.242812 21 C 4.688142 8.632137 10.857353 6.107853 7.267433 22 C 6.059573 9.846679 11.669056 6.984549 8.201475 23 C 6.748998 10.107716 11.256083 6.766582 8.246189 24 C 6.283997 9.205345 9.943791 5.591589 7.362028 25 C 4.971913 7.896377 8.987912 4.458354 6.311214 26 C 5.204209 2.363694 3.615463 2.349699 2.869731 27 C 6.352238 3.613440 2.343382 2.640544 3.661739 28 C 7.503114 4.066477 1.344111 4.021672 4.602895 29 C 7.741100 3.611712 2.347469 4.931022 4.929335 30 C 6.834074 2.344119 3.602761 4.781272 4.367993 31 C 5.531439 1.355745 4.055088 3.669419 3.334514 32 H 8.284273 6.171230 6.162942 4.913770 3.115271 33 H 6.208587 2.657364 5.895597 4.683300 2.125866 34 H 4.138299 4.753229 5.717137 0.972631 3.451874 35 H 2.844977 2.359892 6.090175 3.348693 4.011222 36 H 2.442322 7.133000 10.547716 6.047585 6.851580 37 H 4.410409 8.649712 11.382990 6.625046 7.512783 38 H 6.752954 10.705184 12.721589 8.011359 9.059739 39 H 7.106798 9.642293 9.786818 5.758022 7.679711 40 H 4.915244 7.283030 7.966341 3.581138 5.776351 41 H 6.501208 4.497481 2.583700 2.248555 3.931501 42 H 8.765045 4.498112 2.587686 5.970729 5.889133 43 H 7.270208 2.557605 4.499306 5.745326 5.020143 44 H 3.696817 2.323871 6.411459 3.345485 2.051426 45 H 3.625140 3.890307 6.706605 2.569113 2.057797 46 H 4.223701 4.805381 5.409528 2.567567 5.213886 47 H 3.538239 4.576921 6.401253 3.903424 5.931436 48 H 4.648431 3.724790 4.678699 3.272052 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688251 0.000000 9 N 9.807397 12.012463 7.606791 0.000000 10 C 1.318938 1.355924 6.152423 10.863489 0.000000 11 C 2.201354 1.318697 5.760585 11.720452 2.082982 12 C 2.440383 3.587347 3.289152 9.909892 3.468117 13 C 3.198072 4.419782 2.953775 9.960416 4.223934 14 C 4.643479 5.818234 2.463232 10.008120 5.715029 15 C 5.690859 6.889073 3.133068 10.287479 6.726608 16 C 4.972027 6.463542 1.301552 8.865630 6.189321 17 C 6.464051 8.097605 2.300816 7.744370 7.716468 18 C 5.741396 7.617629 1.376351 6.843715 7.045626 19 C 8.882908 11.095923 6.465035 1.159422 9.993387 20 C 6.221092 8.289315 2.455749 5.377766 7.516415 21 C 7.229951 9.255123 3.729635 4.819519 8.483144 22 C 7.972702 10.080346 4.867823 3.501363 9.181865 23 C 7.831307 10.037001 5.070821 2.586418 9.012310 24 C 6.911167 9.155749 4.228666 3.501534 8.108881 25 C 6.047539 8.245444 2.849232 4.820587 7.316546 26 C 3.620626 4.165661 4.409834 11.310032 4.258065 27 C 3.999996 4.543621 5.167238 11.523935 4.469540 28 C 4.962126 4.962520 6.509937 12.848232 5.123855 29 C 5.549416 5.068083 7.178517 13.908213 5.571885 30 C 5.279134 4.722373 6.658331 13.739679 5.397731 31 C 4.365604 4.258224 5.336279 12.502770 4.761104 32 H 2.094545 2.144705 6.883430 10.892612 1.077444 33 H 3.224353 2.147027 6.088843 12.467502 3.140560 34 H 3.498013 5.418129 1.960797 8.143182 4.745425 35 H 5.063217 5.866520 3.314885 10.914362 6.005699 36 H 7.351681 8.954652 3.340567 7.705720 8.582496 37 H 7.626046 9.512623 4.075956 5.620155 8.859170 38 H 8.842471 10.900164 5.825737 3.483232 10.019486 39 H 7.088591 9.347244 4.861776 3.484067 8.221006 40 H 5.504874 7.690571 2.492032 5.631934 6.768261 41 H 3.954026 4.919503 4.919189 10.748871 4.542398 42 H 6.460750 5.753883 8.246988 14.916046 6.337610 43 H 6.034404 5.190933 7.413504 14.629542 6.056120 44 H 3.283844 3.899634 3.763561 10.633519 4.107116 45 H 2.618762 4.195402 2.695791 8.930704 3.814725 46 H 5.622631 7.074985 2.924594 9.531962 6.711238 47 H 6.651821 7.841352 3.442864 10.486508 7.718121 48 H 5.879539 6.795511 4.132782 11.228152 6.760829 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439432 1.547852 0.000000 14 C 4.696029 2.528881 1.560202 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365665 2.892123 2.503785 1.499654 2.477765 17 C 7.054134 4.644555 4.772184 3.903882 4.682889 18 C 6.703050 4.263539 4.238305 3.656495 4.325983 19 C 10.730311 8.835796 8.880957 8.881370 9.192144 20 C 7.544458 5.242674 5.249702 4.912692 5.438179 21 C 8.531574 6.310157 6.508862 6.131035 6.725068 22 C 9.485637 7.381239 7.567795 7.321306 7.829384 23 C 9.563980 7.548521 7.584859 7.508282 7.869344 24 C 8.698181 6.686523 6.541134 6.558203 6.809147 25 C 7.652385 5.486365 5.286948 5.200040 5.508949 26 C 3.289898 2.527690 1.516852 2.516199 3.004240 27 C 4.023280 3.635920 2.525856 3.555029 3.567907 28 C 4.603742 4.771058 3.793516 4.696174 4.572020 29 C 4.615161 5.106177 4.334281 5.072600 5.081096 30 C 3.981996 4.383984 3.832053 4.406837 4.702391 31 C 3.266115 3.081878 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118824 6.635758 7.563460 33 H 1.077242 2.824330 3.702742 4.709144 5.898402 34 H 4.705313 2.636688 1.919508 2.479207 3.009016 35 H 4.634237 2.753524 2.157468 1.089601 2.153844 36 H 7.918696 5.584737 5.821923 4.936882 5.688567 37 H 8.708014 6.489873 6.815597 6.306853 7.009018 38 H 10.312055 8.254100 8.534801 8.253639 8.805210 39 H 9.001424 7.130614 6.869655 7.025293 7.144979 40 H 7.109735 4.979485 4.552055 4.566372 4.737762 41 H 4.532060 3.894882 2.722456 3.780313 3.654163 42 H 5.438545 6.153181 5.413634 6.115879 6.037336 43 H 4.437166 5.042141 4.676266 5.095443 5.453626 44 H 2.639061 1.086283 2.183297 2.663829 4.134525 45 H 3.272350 1.087347 2.157235 2.846551 4.213219 46 H 6.183946 4.175127 2.772159 2.157894 1.088367 47 H 6.752514 4.686127 3.498494 2.163429 1.088349 48 H 5.818481 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367386 0.000000 19 C 7.715910 6.598155 5.684296 0.000000 20 C 3.586478 2.530798 1.466024 4.218345 0.000000 21 C 4.714143 3.014987 2.496360 3.708415 1.398908 22 C 5.964682 4.392333 3.763901 2.446753 2.417191 23 C 6.305751 5.195449 4.257306 1.426996 2.791350 24 C 5.521199 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761338 2.479099 3.709100 1.398295 26 C 3.835225 6.192000 5.722689 10.257941 6.734673 27 C 4.828072 7.187826 6.530113 10.533956 7.362848 28 C 6.071542 8.466847 7.874735 11.876805 8.739051 29 C 6.522949 8.911688 8.507787 12.898495 9.517754 30 C 5.829227 8.135201 7.910537 12.682024 9.047037 31 C 4.500167 6.782141 6.560227 11.426202 7.714652 32 H 7.059460 8.501954 7.733305 10.105409 8.039394 33 H 5.474015 7.182320 7.017432 11.440141 8.010595 34 H 2.469949 4.213736 3.203083 7.088032 3.802410 35 H 2.117645 4.259942 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825403 2.718412 2.721981 4.570542 2.155826 38 H 6.851465 5.050177 4.634599 2.667579 3.396648 39 H 6.157543 5.876084 4.619405 2.667718 3.397234 40 H 3.756368 4.032720 2.677067 4.580232 2.144418 41 H 4.847868 7.102474 6.268464 9.800992 6.920228 42 H 7.580138 9.971449 9.579792 13.920797 10.586204 43 H 6.474693 8.684835 8.601674 13.554856 9.808986 44 H 3.044556 4.662529 4.599553 9.535207 5.743946 45 H 2.631905 3.929997 3.455321 7.854193 4.314590 46 H 2.745157 4.782289 4.140403 8.473136 5.014353 47 H 2.699075 4.526450 4.395806 9.382366 5.560921 48 H 3.427887 5.713585 5.374945 10.150550 6.475036 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015506 9.053789 8.999347 7.884719 6.674147 27 C 8.706521 9.618800 9.369062 8.138621 7.046371 28 C 10.083512 11.000280 10.732592 9.483805 8.412458 29 C 10.820370 11.833885 11.693965 10.504728 9.356091 30 C 10.279683 11.387056 11.407480 10.316211 9.085426 31 C 8.923714 10.050481 10.126335 9.084712 7.825771 32 H 8.967092 9.530784 9.244697 8.346211 7.705335 33 H 8.978128 10.028436 10.214514 9.380108 8.252365 34 H 5.149018 6.027430 5.843902 4.703075 3.517478 35 H 6.802510 8.064230 8.377822 7.511466 6.139641 36 H 2.909784 4.235108 5.267329 5.289125 4.294385 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286228 9.086854 8.704996 7.418136 6.423304 42 H 11.894925 12.899777 12.734088 11.525444 10.396527 43 H 10.990624 12.148205 12.253385 11.212071 9.951452 44 H 6.708056 7.877731 8.206494 7.445242 6.197422 45 H 5.310739 6.356158 6.568056 5.796444 4.630693 46 H 6.362616 7.338389 7.212638 6.061830 4.842117 47 H 6.749155 7.894671 8.044868 7.085392 5.784803 48 H 7.780645 8.868296 8.852757 7.736790 6.467245 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138014 5.136978 5.711877 6.258394 6.254012 33 H 3.394625 4.308569 4.738320 4.449548 3.558705 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234988 8.256510 9.528801 9.938570 9.113654 37 H 8.326359 9.154251 10.513619 11.135881 10.473005 38 H 10.034466 10.646306 12.028696 12.830246 12.335281 39 H 8.100597 8.172233 9.469090 10.584140 10.535671 40 H 5.845222 6.097159 7.445367 8.444278 8.269821 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899035 4.197838 5.176412 5.237203 4.263608 45 H 3.443740 4.433330 5.668827 6.124739 5.451741 46 H 3.360041 3.611664 4.716542 5.485215 5.324334 47 H 3.995924 4.610997 5.522544 5.912966 5.448128 48 H 2.664141 3.038843 3.795239 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716701 0.000000 33 H 2.932543 4.152789 0.000000 34 H 4.416178 5.389060 5.246801 0.000000 35 H 2.804369 7.004371 4.399139 3.488492 0.000000 36 H 7.763783 9.349445 8.016283 5.250126 5.199813 37 H 9.098940 9.416211 9.050826 5.696636 6.828915 38 H 10.984153 10.352353 10.832862 7.057477 8.936651 39 H 9.376942 8.350140 9.752517 4.963597 8.037999 40 H 7.066923 7.169641 7.724379 2.690476 5.584984 41 H 3.358331 5.064340 5.007927 3.154418 4.414021 42 H 3.376739 6.941871 5.223327 6.904351 5.947250 43 H 2.129389 6.932657 3.785537 6.532424 4.530594 44 H 2.972102 5.153432 2.541026 3.533781 2.451124 45 H 4.130978 4.682552 3.704983 2.395649 3.255620 46 H 4.353291 7.438521 6.392384 2.552614 3.054035 47 H 4.500945 8.579551 6.691702 3.836887 2.508507 48 H 3.199557 7.594902 5.775298 3.652360 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263474 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304112 4.943526 4.291545 0.000000 40 H 4.768869 4.285825 4.942319 2.465971 0.000000 41 H 8.175729 8.844718 10.138056 7.347783 5.422087 42 H 10.993775 12.213881 13.900912 11.566139 9.465795 43 H 9.610537 11.099392 13.062757 11.485277 9.182090 44 H 5.522520 6.719742 8.685237 7.982723 5.776804 45 H 4.826593 5.503602 7.206830 6.318091 4.271848 46 H 5.799908 6.801972 8.358398 6.287490 3.971061 47 H 5.429625 6.936442 8.818256 7.500100 5.133490 48 H 6.718175 8.072321 9.856950 7.990600 5.625244 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246668 4.715721 0.000000 45 H 4.478370 7.181622 6.118491 1.767061 0.000000 46 H 3.371369 6.436869 6.187919 4.651678 4.332077 47 H 4.720073 6.816395 6.074734 4.766618 4.906493 48 H 3.315713 5.103961 4.705252 4.427657 4.777054 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631050832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232526004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000003 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000111 0.000005816 0.000002245 2 9 0.000002896 0.000004381 0.000002047 3 9 -0.000002828 -0.000002474 -0.000001299 4 8 -0.000001103 -0.000001413 -0.000000527 5 7 0.000004572 -0.000001329 0.000000125 6 7 0.000004756 -0.000003789 -0.000000834 7 7 0.000007430 -0.000003197 -0.000000300 8 7 -0.000001505 0.000001287 0.000000389 9 7 -0.000003653 -0.000007554 -0.000003375 10 6 0.000006360 -0.000004733 -0.000001132 11 6 0.000006597 -0.000000927 0.000000229 12 6 0.000003147 0.000000547 0.000000593 13 6 0.000000302 0.000000997 0.000000345 14 6 -0.000001083 0.000003233 0.000001134 15 6 -0.000004140 0.000003395 0.000000847 16 6 -0.000001004 0.000003142 0.000001114 17 6 -0.000000120 0.000004126 0.000001588 18 6 -0.000001143 0.000001661 0.000000564 19 6 -0.000003232 -0.000005951 -0.000002640 20 6 -0.000001683 -0.000000164 -0.000000322 21 6 -0.000000788 -0.000000050 -0.000000106 22 6 -0.000001404 -0.000001814 -0.000000919 23 6 -0.000002752 -0.000003983 -0.000001879 24 6 -0.000003569 -0.000004242 -0.000002159 25 6 -0.000002899 -0.000002414 -0.000001227 26 6 0.000000124 0.000000866 0.000000293 27 6 -0.000001326 -0.000000894 -0.000000454 28 6 -0.000001443 -0.000000735 -0.000000552 29 6 -0.000000068 0.000001001 0.000000396 30 6 0.000001371 0.000002722 0.000001287 31 6 0.000001556 0.000002549 0.000001111 32 1 0.000006684 -0.000006791 -0.000001820 33 1 0.000007003 0.000000885 0.000001198 34 1 -0.000001332 -0.000001133 -0.000000728 35 1 -0.000000130 0.000004818 0.000001873 36 1 0.000000154 0.000004933 0.000001957 37 1 0.000000173 0.000001663 0.000000668 38 1 -0.000000756 -0.000001681 -0.000000765 39 1 -0.000004480 -0.000005938 -0.000002831 40 1 -0.000003564 -0.000002579 -0.000001409 41 1 -0.000002341 -0.000002296 -0.000001155 42 1 -0.000000206 0.000001023 0.000000392 43 1 0.000002415 0.000004205 0.000001912 44 1 0.000004194 0.000002359 0.000001446 45 1 0.000003224 0.000000043 0.000000366 46 1 -0.000005149 0.000001798 0.000000076 47 1 -0.000005075 0.000005114 0.000001381 48 1 -0.000004298 0.000003516 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007554 RMS 0.000002835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000047 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= 1.86D-11 DEPred=-2.40D-11 R=-7.76D-01 Trust test=-7.76D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00232 0.00284 0.00350 0.00691 Eigenvalues --- 0.00841 0.01131 0.01348 0.01686 0.01761 Eigenvalues --- 0.01828 0.01888 0.01945 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02288 Eigenvalues --- 0.02298 0.02313 0.02317 0.02329 0.02545 Eigenvalues --- 0.02598 0.02674 0.03826 0.04708 0.04832 Eigenvalues --- 0.04965 0.05122 0.05376 0.05454 0.05595 Eigenvalues --- 0.05696 0.05929 0.05976 0.06554 0.06914 Eigenvalues --- 0.07562 0.08305 0.08472 0.09605 0.12747 Eigenvalues --- 0.14894 0.15535 0.15799 0.15896 0.15986 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16021 0.16082 0.16166 0.16445 0.17106 Eigenvalues --- 0.19190 0.19483 0.20709 0.22055 0.22253 Eigenvalues --- 0.22808 0.22894 0.23099 0.23619 0.24038 Eigenvalues --- 0.24259 0.24646 0.24958 0.24998 0.25080 Eigenvalues --- 0.25216 0.25762 0.25863 0.26350 0.26405 Eigenvalues --- 0.29545 0.30045 0.30492 0.31326 0.32531 Eigenvalues --- 0.33686 0.34168 0.34809 0.34947 0.34998 Eigenvalues --- 0.35063 0.35118 0.35357 0.35846 0.35950 Eigenvalues --- 0.35988 0.35998 0.36036 0.36080 0.36177 Eigenvalues --- 0.36409 0.36491 0.36621 0.37220 0.38555 Eigenvalues --- 0.39164 0.40224 0.41306 0.42350 0.42919 Eigenvalues --- 0.43154 0.43814 0.46105 0.46254 0.46880 Eigenvalues --- 0.47116 0.47383 0.47625 0.47967 0.48306 Eigenvalues --- 0.48846 0.49466 0.50518 0.52188 0.52730 Eigenvalues --- 0.53486 0.53838 0.54538 0.55838 0.60188 Eigenvalues --- 0.63626 0.67443 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.95501871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18413053D-03 Quartic linear search produced a step of -0.69003. Iteration 1 RMS(Cart)= 0.00003241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 0.00000 -0.00000 2.54000 R5 2.65524 0.00000 -0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 -0.00000 0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 0.00000 2.56233 R12 2.49198 -0.00000 -0.00000 0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 0.00000 2.45958 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19099 0.00000 -0.00000 0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 -0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83394 0.00000 -0.00000 0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 -0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77038 -0.00000 -0.00000 0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 0.00000 2.69663 R33 2.64355 -0.00000 -0.00000 0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.051023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902628 8.103293 6.707137 2 9 0 -1.697549 11.031068 3.033315 3 9 0 2.321375 9.169075 -0.073996 4 8 0 1.177220 8.315211 4.492729 5 7 0 1.079583 11.286790 4.980644 6 7 0 2.365589 11.070332 5.324582 7 7 0 2.158128 13.025399 4.211692 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577261 4.015143 12.028406 10 6 0 2.968211 12.140243 4.843195 11 6 0 0.976822 12.448665 4.315879 12 6 0 0.046922 10.313855 5.240961 13 6 0 0.063460 9.133611 4.239663 14 6 0 -1.258228 8.319402 4.395990 15 6 0 -1.262754 7.089751 3.487169 16 6 0 -1.428024 7.895496 5.824428 17 6 0 -2.170549 7.374872 8.072378 18 6 0 -0.877248 7.027816 7.795491 19 6 0 2.820838 4.525219 11.312929 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209547 6.270301 10.078506 22 6 0 0.686229 5.659427 10.933962 23 6 0 1.889849 5.153192 10.432460 24 6 0 2.181548 5.265148 9.070331 25 6 0 1.275837 5.875765 8.223201 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221435 9.171285 1.995199 28 6 0 1.317939 9.627573 0.693814 29 6 0 0.424515 10.533181 0.153487 30 6 0 -0.603800 11.000359 0.960236 31 6 0 -0.697587 10.542472 2.259112 32 1 0 4.028976 12.289547 4.958825 33 1 0 0.036854 12.824716 3.947782 34 1 0 0.991240 7.853619 5.328405 35 1 0 -2.085158 8.975308 4.125427 36 1 0 -2.727363 7.232283 8.982124 37 1 0 -1.127902 6.671740 10.482415 38 1 0 0.464216 5.577260 11.987849 39 1 0 3.110970 4.872893 8.683925 40 1 0 1.495141 5.957203 7.169202 41 1 0 1.937581 8.464202 2.381888 42 1 0 0.535070 10.864570 -0.868056 43 1 0 -1.328205 11.713678 0.596315 44 1 0 -0.907544 10.831567 5.209656 45 1 0 0.199255 9.921152 6.243409 46 1 0 -0.412454 6.452169 3.721738 47 1 0 -2.178381 6.518448 3.627677 48 1 0 -1.197892 7.387581 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646899 4.215456 4.784679 0.000000 5 N 5.382699 3.401463 5.619265 3.012952 0.000000 6 N 6.202330 4.664820 5.723755 3.113662 1.348688 7 N 7.487698 4.498019 5.767582 4.819443 2.185705 8 N 2.551095 5.225500 7.390485 2.793355 4.523698 9 N 9.328336 12.568154 13.213947 9.002067 10.430062 10 C 7.364645 5.125939 5.781435 4.238083 2.077062 11 C 6.296865 3.287372 5.642209 4.142086 1.342544 12 C 3.966876 2.903666 5.893422 2.414954 1.442483 13 C 3.993452 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066434 5.789323 2.437371 3.822639 15 C 3.752952 3.991117 5.463649 2.909704 5.033106 16 C 1.731130 4.206515 7.104322 2.955821 4.301273 17 C 1.711847 6.243689 9.474173 4.990559 5.951915 18 C 2.538372 6.275128 8.760422 4.097128 5.467305 19 C 8.171537 11.458355 12.307596 7.973748 9.425956 20 C 3.975418 7.547000 9.488112 4.770622 6.242812 21 C 4.688143 8.632136 10.857337 6.107838 7.267409 22 C 6.059574 9.846682 11.669039 6.984536 8.201460 23 C 6.748997 10.107729 11.256071 6.766580 8.246202 24 C 6.283995 9.205367 9.943787 5.591600 7.362067 25 C 4.971911 7.896397 8.987910 4.458368 6.311251 26 C 5.204202 2.363694 3.615463 2.349699 2.869738 27 C 6.352233 3.613441 2.343382 2.640544 3.661744 28 C 7.503111 4.066477 1.344111 4.021672 4.602904 29 C 7.741096 3.611712 2.347469 4.931022 4.929349 30 C 6.834068 2.344118 3.602760 4.781272 4.368009 31 C 5.531431 1.355745 4.055088 3.669419 3.334528 32 H 8.284230 6.171260 6.162997 4.913767 3.115271 33 H 6.208578 2.657363 5.895544 4.683273 2.125866 34 H 4.138290 4.753231 5.717134 0.972631 3.451870 35 H 2.844977 2.359894 6.090175 3.348693 4.011226 36 H 2.442323 7.132994 10.547711 6.047575 6.851548 37 H 4.410411 8.649700 11.382969 6.625022 7.512733 38 H 6.752956 10.705182 12.721568 8.011341 9.059710 39 H 7.106796 9.642322 9.786819 5.758044 7.679773 40 H 4.915240 7.283058 7.966348 3.581171 5.776416 41 H 6.501204 4.497481 2.583701 2.248555 3.931501 42 H 8.765042 4.498112 2.587686 5.970729 5.889147 43 H 7.270202 2.557605 4.499306 5.745326 5.020161 44 H 3.696794 2.323869 6.411456 3.345485 2.051426 45 H 3.625098 3.890306 6.706610 2.569114 2.057795 46 H 4.223716 4.805383 5.409528 2.567569 5.213883 47 H 3.538268 4.576921 6.401250 3.903425 5.931437 48 H 4.648448 3.724792 4.678696 3.272052 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850548 6.688254 0.000000 9 N 9.807400 12.012480 7.606789 0.000000 10 C 1.318938 1.355924 6.152420 10.863492 0.000000 11 C 2.201354 1.318697 5.760594 11.720480 2.082982 12 C 2.440382 3.587346 3.289165 9.909918 3.468117 13 C 3.198083 4.419777 2.953780 9.960423 4.223939 14 C 4.643484 5.818235 2.463230 10.008116 5.715032 15 C 5.690869 6.889070 3.133055 10.287453 6.726614 16 C 4.972015 6.463537 1.301552 8.865629 6.189312 17 C 6.464005 8.097580 2.300816 7.744370 7.716427 18 C 5.741369 7.617619 1.376351 6.843714 7.045603 19 C 8.882908 11.095937 6.465033 1.159422 9.993386 20 C 6.221072 8.289312 2.455748 5.377766 7.516397 21 C 7.229898 9.255093 3.729633 4.819519 8.483092 22 C 7.972658 10.080324 4.867821 3.501363 9.181822 23 C 7.831301 10.037009 5.070819 2.586418 9.012304 24 C 6.911198 9.155785 4.228666 3.501534 8.108911 25 C 6.047568 8.245478 2.849232 4.820586 7.316574 26 C 3.620656 4.165661 4.409836 11.310035 4.258087 27 C 4.000032 4.543614 5.167236 11.523930 4.469565 28 C 4.962170 4.962520 6.509935 12.848225 5.123891 29 C 5.549462 5.068095 7.178516 13.908211 5.571929 30 C 5.279175 4.722393 6.658334 13.739684 5.397774 31 C 4.365637 4.258239 5.336283 12.502778 4.761137 32 H 2.094545 2.144705 6.883422 10.892602 1.077444 33 H 3.224353 2.147027 6.088857 12.467540 3.140560 34 H 3.498013 5.418117 1.960797 8.143182 4.745418 35 H 5.063225 5.866528 3.314886 10.914362 6.005709 36 H 7.351625 8.954620 3.340567 7.705720 8.582445 37 H 7.625964 9.512567 4.075953 5.620156 8.859089 38 H 8.842409 10.900125 5.825735 3.483232 10.019422 39 H 7.088655 9.347306 4.861776 3.484066 8.221069 40 H 5.504942 7.690631 2.492033 5.631934 6.768325 41 H 3.954056 4.919486 4.919185 10.748860 4.542412 42 H 6.460798 5.753898 8.246987 14.916042 6.337657 43 H 6.034444 5.190961 7.413507 14.629551 6.056164 44 H 3.283842 3.899638 3.763582 10.633554 4.107116 45 H 2.618752 4.195402 2.695804 8.930737 3.814719 46 H 5.622638 7.074976 2.924576 9.531928 6.711240 47 H 6.651827 7.841352 3.442850 10.486477 7.718126 48 H 5.879557 6.795511 4.132770 11.228125 6.760842 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439421 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054120 4.644537 4.772176 3.903883 4.682898 18 C 6.703050 4.263539 4.238303 3.656494 4.325978 19 C 10.730335 8.835820 8.880963 8.881366 9.192120 20 C 7.544465 5.242684 5.249704 4.912690 5.438166 21 C 8.531561 6.310147 6.508853 6.131031 6.725063 22 C 9.485632 7.381238 7.567789 7.321302 7.829373 23 C 9.564000 7.548541 7.584864 7.508278 7.869322 24 C 8.698223 6.686564 6.541150 6.558200 6.809118 25 C 7.652423 5.486404 5.286964 5.200038 5.508921 26 C 3.289885 2.527691 1.516852 2.516199 3.004240 27 C 4.023259 3.635921 2.525856 3.555028 3.567906 28 C 4.603723 4.771060 3.793516 4.696174 4.572018 29 C 4.615152 5.106180 4.334281 5.072600 5.081095 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118832 6.635764 7.563469 33 H 1.077242 2.824330 3.702723 4.709138 5.898388 34 H 4.705302 2.636692 1.919509 2.479205 3.009009 35 H 4.634242 2.753524 2.157469 1.089601 2.153845 36 H 7.918678 5.584715 5.821913 4.936883 5.688579 37 H 8.707978 6.489842 6.815577 6.306849 7.009021 38 H 10.312037 8.254088 8.534789 8.253635 8.805204 39 H 9.001485 7.130670 6.869680 7.025290 7.144942 40 H 7.109795 4.979545 4.552085 4.566370 4.737723 41 H 4.532033 3.894882 2.722456 3.780312 3.654162 42 H 5.438537 6.153183 5.413634 6.115879 6.037335 43 H 4.437174 5.042144 4.676266 5.095442 5.453625 44 H 2.639068 1.086283 2.183298 2.663832 4.134528 45 H 3.272354 1.087347 2.157234 2.846545 4.213213 46 H 6.183934 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818473 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734673 27 C 4.828071 7.187821 6.530108 10.533950 7.362843 28 C 6.071540 8.466842 7.874731 11.876798 8.739046 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910537 12.682029 9.047038 31 C 4.500167 6.782136 6.560227 11.426209 7.714655 32 H 7.059448 8.501903 7.733274 10.105396 8.039367 33 H 5.474019 7.182321 7.017443 11.440176 8.010614 34 H 2.469945 4.213727 3.203078 7.088032 3.802407 35 H 2.117646 4.259943 4.326793 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677066 4.580232 2.144417 41 H 4.847866 7.102468 6.268458 9.800981 6.920220 42 H 7.580137 9.971446 9.579789 13.920794 10.586201 43 H 6.474693 8.684832 8.601674 13.554864 9.808989 44 H 3.044562 4.662521 4.599563 9.535240 5.743966 45 H 2.631895 3.929968 3.455317 7.854224 4.314601 46 H 2.745155 4.782295 4.140394 8.473104 5.014335 47 H 2.699076 4.526466 4.395802 9.382338 5.560908 48 H 3.427887 5.713593 5.374940 10.150525 6.475023 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999349 7.884730 6.674158 27 C 8.706508 9.618787 9.369056 8.138624 7.046376 28 C 10.083498 11.000266 10.732585 9.483807 8.412461 29 C 10.820360 11.833875 11.693963 10.504734 9.356097 30 C 10.279677 11.387052 11.407484 10.316222 9.085437 31 C 8.923708 10.050477 10.126341 9.084727 7.825785 32 H 8.967025 9.530724 9.244679 8.346235 7.705357 33 H 8.978133 10.028448 10.214545 9.380154 8.252406 34 H 5.149004 6.027418 5.843901 4.703086 3.517491 35 H 6.802510 8.064230 8.377823 7.511467 6.139642 36 H 2.909788 4.235111 5.267328 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286211 9.086837 8.704985 7.418135 6.423305 42 H 11.894915 12.899767 12.734085 11.525447 10.396531 43 H 10.990619 12.148203 12.253391 11.212085 9.951465 44 H 6.708059 7.877742 8.206523 7.445288 6.197465 45 H 5.310726 6.356157 6.568082 5.796494 4.630741 46 H 6.362605 7.338373 7.212609 6.061790 4.842080 47 H 6.749155 7.894664 8.044843 7.085353 5.784765 48 H 7.780639 8.868284 8.852735 7.736760 6.467218 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138044 5.137015 5.711930 6.258453 6.254066 33 H 3.394591 4.308524 4.738271 4.449504 3.558672 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234981 8.256504 9.528796 9.938566 9.113650 37 H 8.326341 9.154230 10.513600 11.135864 10.472990 38 H 10.034453 10.646288 12.028679 12.830232 12.335272 39 H 8.100616 8.172244 9.469098 10.584152 10.535689 40 H 5.845245 6.097175 7.445379 8.444292 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197836 5.176408 5.237200 4.263605 45 H 3.443741 4.433333 5.668831 6.124743 5.451743 46 H 3.360042 3.611665 4.716543 5.485216 5.324335 47 H 3.995923 4.610995 5.522542 5.912964 5.448126 48 H 2.664141 3.038841 3.795236 4.214879 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716741 0.000000 33 H 2.932516 4.152789 0.000000 34 H 4.416178 5.389053 5.246788 0.000000 35 H 2.804370 7.004383 4.399141 3.488491 0.000000 36 H 7.763777 9.349383 8.016284 5.250116 5.199814 37 H 9.098925 9.416113 9.050812 5.696614 6.828913 38 H 10.984145 10.352270 10.832864 7.057461 8.936651 39 H 9.376964 8.350202 9.752576 4.963617 8.038001 40 H 7.066947 7.169705 7.724435 2.690510 5.584986 41 H 3.358331 5.064367 5.007881 3.154416 4.414021 42 H 3.376739 6.941937 5.223283 6.904350 5.947250 43 H 2.129389 6.932713 3.785515 6.532424 4.530594 44 H 2.972099 5.153431 2.541035 3.533788 2.451128 45 H 4.130979 4.682543 3.704992 2.395656 3.255613 46 H 4.353292 7.438526 6.392365 2.552605 3.054035 47 H 4.500943 8.579559 6.691693 3.836881 2.508507 48 H 3.199557 7.594922 5.775277 3.652352 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175722 8.844695 10.138034 7.347790 5.422100 42 H 10.993772 12.213864 13.900898 11.566149 9.465807 43 H 9.610532 11.099379 13.062751 11.485298 9.182110 44 H 5.522508 6.719725 8.685239 7.982781 5.776862 45 H 4.826559 5.503562 7.206816 6.318159 4.271921 46 H 5.799917 6.801972 8.358385 6.287442 3.971010 47 H 5.429645 6.936457 8.818256 7.500049 5.133436 48 H 6.718186 8.072323 9.856942 7.990563 5.625208 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715717 0.000000 45 H 4.478373 7.181626 6.118493 1.767061 0.000000 46 H 3.371370 6.436870 6.187919 4.651681 4.332073 47 H 4.720073 6.816392 6.074732 4.766622 4.906487 48 H 3.315711 5.103959 4.705251 4.427659 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629939530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231414740 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2001 60. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000106 0.000005751 0.000002234 2 9 0.000002926 0.000004345 0.000002038 3 9 -0.000002824 -0.000002481 -0.000001290 4 8 -0.000001117 -0.000001389 -0.000000647 5 7 0.000004832 -0.000001308 0.000000075 6 7 0.000004701 -0.000003793 -0.000000955 7 7 0.000007510 -0.000003125 -0.000000305 8 7 -0.000001477 0.000001317 0.000000338 9 7 -0.000003611 -0.000007562 -0.000003303 10 6 0.000006312 -0.000004809 -0.000001120 11 6 0.000006486 -0.000000882 0.000000432 12 6 0.000003147 0.000000567 0.000000602 13 6 0.000000307 0.000000795 0.000000366 14 6 -0.000001160 0.000003204 0.000001111 15 6 -0.000004118 0.000003407 0.000000836 16 6 -0.000000911 0.000003218 0.000001144 17 6 -0.000000232 0.000004113 0.000001570 18 6 -0.000001120 0.000001738 0.000000526 19 6 -0.000003454 -0.000005804 -0.000002907 20 6 -0.000001639 -0.000000215 -0.000000306 21 6 -0.000000849 -0.000000054 -0.000000050 22 6 -0.000001238 -0.000001938 -0.000000936 23 6 -0.000002643 -0.000004049 -0.000001821 24 6 -0.000003505 -0.000004268 -0.000001916 25 6 -0.000002885 -0.000002384 -0.000001248 26 6 0.000000144 0.000000860 0.000000355 27 6 -0.000001293 -0.000000890 -0.000000525 28 6 -0.000001407 -0.000000768 -0.000000480 29 6 -0.000000087 0.000001001 0.000000394 30 6 0.000001394 0.000002749 0.000001208 31 6 0.000001452 0.000002644 0.000001201 32 1 0.000006679 -0.000006801 -0.000001850 33 1 0.000006950 0.000000892 0.000001186 34 1 -0.000001331 -0.000001179 -0.000000631 35 1 -0.000000123 0.000004846 0.000001862 36 1 0.000000138 0.000004942 0.000001942 37 1 0.000000155 0.000001620 0.000000647 38 1 -0.000000787 -0.000001693 -0.000000786 39 1 -0.000004512 -0.000005886 -0.000002834 40 1 -0.000003563 -0.000002541 -0.000001426 41 1 -0.000002347 -0.000002319 -0.000001174 42 1 -0.000000217 0.000001033 0.000000386 43 1 0.000002434 0.000004199 0.000001919 44 1 0.000004146 0.000002361 0.000001405 45 1 0.000003184 0.000000095 0.000000412 46 1 -0.000005149 0.000001793 0.000000076 47 1 -0.000005085 0.000005106 0.000001380 48 1 -0.000004320 0.000003541 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007562 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000032 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 DE= 1.68D-11 DEPred=-3.05D-11 R=-5.51D-01 Trust test=-5.51D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00234 0.00311 0.00357 0.00691 Eigenvalues --- 0.00842 0.01138 0.01353 0.01687 0.01766 Eigenvalues --- 0.01830 0.01894 0.01946 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02289 Eigenvalues --- 0.02299 0.02313 0.02317 0.02329 0.02559 Eigenvalues --- 0.02606 0.02681 0.03854 0.04711 0.04831 Eigenvalues --- 0.04969 0.05122 0.05377 0.05461 0.05597 Eigenvalues --- 0.05697 0.05962 0.05985 0.06565 0.06980 Eigenvalues --- 0.07575 0.08344 0.08485 0.09611 0.12766 Eigenvalues --- 0.14961 0.15570 0.15828 0.15895 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16022 0.16084 0.16167 0.16466 0.17104 Eigenvalues --- 0.19203 0.19489 0.20736 0.22055 0.22248 Eigenvalues --- 0.22838 0.22901 0.23109 0.23621 0.24035 Eigenvalues --- 0.24256 0.24647 0.24957 0.25000 0.25078 Eigenvalues --- 0.25216 0.25753 0.25876 0.26404 0.26421 Eigenvalues --- 0.29602 0.30045 0.30513 0.31357 0.32551 Eigenvalues --- 0.33693 0.34146 0.34818 0.34952 0.35000 Eigenvalues --- 0.35068 0.35121 0.35360 0.35848 0.35950 Eigenvalues --- 0.35987 0.35997 0.36036 0.36084 0.36183 Eigenvalues --- 0.36410 0.36491 0.36621 0.37226 0.38555 Eigenvalues --- 0.39179 0.40263 0.41324 0.42347 0.42925 Eigenvalues --- 0.43186 0.43841 0.46113 0.46252 0.46899 Eigenvalues --- 0.47145 0.47385 0.47628 0.47967 0.48320 Eigenvalues --- 0.48844 0.49516 0.50530 0.52188 0.52761 Eigenvalues --- 0.53544 0.53838 0.54544 0.55825 0.60192 Eigenvalues --- 0.63643 0.67381 1.28926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.97651686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60604 0.39396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 0.00000 -0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 0.00000 2.54000 R5 2.65524 0.00000 -0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 -0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 -0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 0.00000 2.49198 R13 2.45958 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D98 -3.13369 -0.00000 -0.00000 0.00000 0.00000 -3.13369 D99 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 -0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 -0.00000 -0.00000 -0.00000 0.02861 D106 -3.13393 -0.00000 -0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 -0.00000 0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 -0.00000 0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 -0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 -0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 0.00000 3.12270 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 -0.00000 0.00000 -0.00000 -3.13699 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=-8.784373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902632 8.103282 6.707132 2 9 0 -1.697543 11.031072 3.033324 3 9 0 2.321371 9.169077 -0.074000 4 8 0 1.177219 8.315201 4.492724 5 7 0 1.079589 11.286785 4.980641 6 7 0 2.365600 11.070322 5.324557 7 7 0 2.158123 13.025401 4.211692 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577260 4.015156 12.028416 10 6 0 2.968215 12.140237 4.843172 11 6 0 0.976818 12.448667 4.315890 12 6 0 0.046931 10.313848 5.240963 13 6 0 0.063463 9.133606 4.239663 14 6 0 -1.258228 8.319402 4.395989 15 6 0 -1.262760 7.089752 3.487166 16 6 0 -1.428025 7.895493 5.824427 17 6 0 -2.170554 7.374862 8.072374 18 6 0 -0.877250 7.027812 7.795489 19 6 0 2.820837 4.525230 11.312937 20 6 0 0.069064 6.385242 8.712452 21 6 0 -0.209554 6.270294 10.078506 22 6 0 0.686222 5.659424 10.933963 23 6 0 1.889848 5.153199 10.432465 24 6 0 2.181552 5.265162 9.070338 25 6 0 1.275841 5.875775 8.223206 26 6 0 0.192924 9.629566 2.812041 27 6 0 1.221434 9.171283 1.995196 28 6 0 1.317938 9.627575 0.693813 29 6 0 0.424516 10.533188 0.153490 30 6 0 -0.603796 11.000367 0.960242 31 6 0 -0.697583 10.542475 2.259117 32 1 0 4.028982 12.289539 4.958788 33 1 0 0.036845 12.824724 3.947811 34 1 0 0.991241 7.853611 5.328402 35 1 0 -2.085156 8.975311 4.125429 36 1 0 -2.727369 7.232270 8.982118 37 1 0 -1.127914 6.671725 10.482411 38 1 0 0.464204 5.577251 11.987849 39 1 0 3.110979 4.872914 8.683936 40 1 0 1.495150 5.957218 7.169209 41 1 0 1.937578 8.464196 2.381882 42 1 0 0.535070 10.864580 -0.868052 43 1 0 -1.328200 11.713690 0.596325 44 1 0 -0.907536 10.831559 5.209665 45 1 0 0.199270 9.921143 6.243409 46 1 0 -0.412462 6.452167 3.721733 47 1 0 -2.178389 6.518452 3.627673 48 1 0 -1.197898 7.387584 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646902 4.215455 4.784679 0.000000 5 N 5.382708 3.401454 5.619262 3.012957 0.000000 6 N 6.202347 4.664806 5.723732 3.113661 1.348688 7 N 7.487705 4.498006 5.767585 4.819454 2.185705 8 N 2.551095 5.225496 7.390488 2.793355 4.523696 9 N 9.328335 12.568146 13.213955 9.002068 10.430056 10 C 7.364659 5.125923 5.781417 4.238087 2.077062 11 C 6.296868 3.287363 5.642222 4.142097 1.342544 12 C 3.966885 2.903665 5.893421 2.414954 1.442483 13 C 3.993456 2.856006 4.868993 1.405091 2.493539 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752946 3.991117 5.463651 2.909703 5.033106 16 C 1.731130 4.206513 7.104324 2.955822 4.301275 17 C 1.711847 6.243688 9.474175 4.990563 5.951923 18 C 2.538372 6.275125 8.760425 4.097130 5.467307 19 C 8.171536 11.458348 12.307604 7.973749 9.425951 20 C 3.975418 7.546995 9.488117 4.770624 6.242812 21 C 4.688142 8.632132 10.857343 6.107843 7.267414 22 C 6.059573 9.846677 11.669046 6.984540 8.201462 23 C 6.748997 10.107723 11.256078 6.766581 8.246198 24 C 6.283996 9.205359 9.943793 5.591598 7.362058 25 C 4.971912 7.896390 8.987914 4.458366 6.311242 26 C 5.204204 2.363694 3.615463 2.349699 2.869734 27 C 6.352235 3.613441 2.343382 2.640544 3.661741 28 C 7.503112 4.066477 1.344111 4.021673 4.602899 29 C 7.741096 3.611712 2.347469 4.931022 4.929342 30 C 6.834068 2.344119 3.602760 4.781272 4.368000 31 C 5.531433 1.355745 4.055088 3.669419 3.334521 32 H 8.284246 6.171243 6.162968 4.913770 3.115271 33 H 6.208574 2.657362 5.895572 4.683287 2.125866 34 H 4.138294 4.753230 5.717136 0.972631 3.451873 35 H 2.844977 2.359893 6.090174 3.348693 4.011223 36 H 2.442323 7.132993 10.547714 6.047579 6.851558 37 H 4.410409 8.649698 11.382976 6.625028 7.512744 38 H 6.752955 10.705178 12.721576 8.011346 9.059716 39 H 7.106796 9.642313 9.786824 5.758040 7.679758 40 H 4.915241 7.283051 7.966351 3.581164 5.776401 41 H 6.501206 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889139 43 H 7.270202 2.557605 4.499306 5.745326 5.020151 44 H 3.696797 2.323872 6.411459 3.345485 2.051426 45 H 3.625115 3.890307 6.706607 2.569112 2.057796 46 H 4.223711 4.805384 5.409531 2.567569 5.213885 47 H 3.538259 4.576921 6.401252 3.903425 5.931437 48 H 4.648443 3.724793 4.678697 3.272051 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850552 6.688254 0.000000 9 N 9.807405 12.012478 7.606789 0.000000 10 C 1.318938 1.355924 6.152424 10.863499 0.000000 11 C 2.201354 1.318697 5.760590 11.720471 2.082982 12 C 2.440383 3.587347 3.289159 9.909907 3.468117 13 C 3.198077 4.419779 2.953778 9.960420 4.223936 14 C 4.643482 5.818234 2.463231 10.008117 5.715030 15 C 5.690864 6.889072 3.133060 10.287462 6.726612 16 C 4.972021 6.463538 1.301552 8.865629 6.189316 17 C 6.464024 8.097586 2.300816 7.744369 7.716443 18 C 5.741382 7.617623 1.376351 6.843714 7.045614 19 C 8.882914 11.095936 6.465033 1.159422 9.993394 20 C 6.221084 8.289314 2.455748 5.377766 7.516407 21 C 7.229918 9.255100 3.729633 4.819518 8.483111 22 C 7.972676 10.080330 4.867822 3.501363 9.181839 23 C 7.831309 10.037009 5.070820 2.586418 9.012313 24 C 6.911196 9.155780 4.228666 3.501534 8.108911 25 C 6.047566 8.245473 2.849233 4.820586 7.316574 26 C 3.620640 4.165661 4.409836 11.310035 4.258075 27 C 4.000013 4.543618 5.167238 11.523933 4.469552 28 C 4.962147 4.962520 6.509936 12.848229 5.123872 29 C 5.549437 5.068088 7.178517 13.908213 5.571905 30 C 5.279153 4.722381 6.658333 13.739682 5.397750 31 C 4.365619 4.258230 5.336281 12.502775 4.761119 32 H 2.094545 2.144705 6.883429 10.892617 1.077444 33 H 3.224353 2.147027 6.088851 12.467525 3.140560 34 H 3.498014 5.418124 1.960798 8.143182 4.745423 35 H 5.063221 5.866523 3.314885 10.914362 6.005703 36 H 7.351648 8.954628 3.340567 7.705719 8.582464 37 H 7.625991 9.512579 4.075953 5.620156 8.859115 38 H 8.842431 10.900134 5.825735 3.483232 10.019445 39 H 7.088644 9.347296 4.861776 3.484066 8.221060 40 H 5.504930 7.690621 2.492033 5.631934 6.768316 41 H 3.954040 4.919495 4.919188 10.748866 4.542405 42 H 6.460772 5.753889 8.246988 14.916045 6.337631 43 H 6.034422 5.190945 7.413506 14.629547 6.056139 44 H 3.283843 3.899636 3.763571 10.633537 4.107116 45 H 2.618756 4.195402 2.695798 8.930722 3.814721 46 H 5.622635 7.074982 2.924582 9.531940 6.711240 47 H 6.651824 7.841352 3.442856 10.486490 7.718124 48 H 5.879547 6.795511 4.132774 11.228135 6.760835 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439426 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866896 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054120 4.644541 4.772178 3.903883 4.682895 18 C 6.703048 4.263537 4.238303 3.656494 4.325980 19 C 10.730327 8.835809 8.880960 8.881367 9.192129 20 C 7.544461 5.242678 5.249703 4.912691 5.438171 21 C 8.531560 6.310145 6.508854 6.131032 6.725066 22 C 9.485629 7.381233 7.567789 7.321303 7.829378 23 C 9.563993 7.548532 7.584862 7.508280 7.869330 24 C 8.698212 6.686550 6.541146 6.558201 6.809128 25 C 7.652414 5.486391 5.286960 5.200039 5.508931 26 C 3.289891 2.527690 1.516852 2.516199 3.004241 27 C 4.023270 3.635920 2.525856 3.555029 3.567908 28 C 4.603733 4.771059 3.793516 4.696174 4.572020 29 C 4.615156 5.106179 4.334281 5.072600 5.081097 30 C 3.981995 4.383985 3.832053 4.406837 4.702392 31 C 3.266114 3.081879 2.546893 3.134103 3.707941 32 H 3.123194 4.454180 5.118828 6.635761 7.563465 33 H 1.077242 2.824330 3.702733 4.709140 5.898395 34 H 4.705308 2.636690 1.919508 2.479206 3.009011 35 H 4.634239 2.753524 2.157469 1.089601 2.153845 36 H 7.918679 5.584720 5.821916 4.936883 5.688576 37 H 8.707981 6.489845 6.815581 6.306849 7.009021 38 H 10.312036 8.254086 8.534791 8.253636 8.805208 39 H 9.001472 7.130653 6.869673 7.025292 7.144955 40 H 7.109782 4.979527 4.552078 4.566371 4.737736 41 H 4.532047 3.894882 2.722456 3.780313 3.654164 42 H 5.438541 6.153182 5.413634 6.115879 6.037337 43 H 4.437168 5.042143 4.676266 5.095442 5.453627 44 H 2.639065 1.086283 2.183297 2.663830 4.134527 45 H 3.272352 1.087347 2.157234 2.846548 4.213216 46 H 6.183942 4.175126 2.772160 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818477 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191996 5.722687 10.257943 6.734673 27 C 4.828072 7.187823 6.530111 10.533954 7.362846 28 C 6.071541 8.466844 7.874733 11.876802 8.739049 29 C 6.522949 8.911685 8.507785 12.898495 9.517753 30 C 5.829227 8.135197 7.910536 12.682027 9.047037 31 C 4.500166 6.782137 6.560226 11.426206 7.714653 32 H 7.059455 8.501924 7.733290 10.105411 8.039383 33 H 5.474015 7.182313 7.017434 11.440161 8.010603 34 H 2.469948 4.213731 3.203080 7.088033 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032717 2.677066 4.580232 2.144417 41 H 4.847868 7.102471 6.268461 9.800987 6.920225 42 H 7.580138 9.971446 9.579790 13.920797 10.586202 43 H 6.474692 8.684831 8.601673 13.554860 9.808986 44 H 3.044556 4.662517 4.599554 9.535223 5.743953 45 H 2.631899 3.929978 3.455317 7.854210 4.314594 46 H 2.745155 4.782293 4.140397 8.473116 5.014341 47 H 2.699076 4.526462 4.395805 9.382349 5.560914 48 H 3.427887 5.713591 5.374942 10.150534 6.475028 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015498 9.053783 8.999348 7.884728 6.674156 27 C 8.706512 9.618792 9.369060 8.138626 7.046378 28 C 10.083503 11.000271 10.732589 9.483810 8.412463 29 C 10.820362 11.833878 11.693964 10.504735 9.356098 30 C 10.279677 11.387051 11.407482 10.316220 9.085435 31 C 8.923707 10.050476 10.126338 9.084723 7.825782 32 H 8.967052 9.530750 9.244695 8.346240 7.705361 33 H 8.978122 10.028436 10.214531 9.380140 8.252393 34 H 5.149009 6.027422 5.843901 4.703084 3.517489 35 H 6.802509 8.064229 8.377822 7.511467 6.139642 36 H 2.909786 4.235109 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286218 9.086844 8.704991 7.418139 6.423309 42 H 11.894917 12.899770 12.734087 11.525449 10.396533 43 H 10.990618 12.148201 12.253388 11.212081 9.951462 44 H 6.708049 7.877730 8.206508 7.445269 6.197448 45 H 5.310725 6.356152 6.568069 5.796476 4.630724 46 H 6.362610 7.338380 7.212619 6.061804 4.842092 47 H 6.749158 7.894669 8.044853 7.085367 5.784779 48 H 7.780641 8.868289 8.852743 7.736771 6.467227 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138028 5.136996 5.711902 6.258421 6.254037 33 H 3.394609 4.308548 4.738297 4.449527 3.558689 34 H 3.181728 3.591588 4.973238 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234983 8.256506 9.528798 9.938567 9.113650 37 H 8.326344 9.154236 10.513605 11.135867 10.472991 38 H 10.034456 10.646294 12.028684 12.830235 12.335272 39 H 8.100613 8.172245 9.469100 10.584152 10.535686 40 H 5.845241 6.097174 7.445379 8.444292 8.269836 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899035 4.197838 5.176411 5.237203 4.263608 45 H 3.443740 4.433331 5.668829 6.124741 5.451743 46 H 3.360044 3.611667 4.716546 5.485218 5.324337 47 H 3.995924 4.610997 5.522543 5.912966 5.448128 48 H 2.664142 3.038842 3.795238 4.214881 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716719 0.000000 33 H 2.932529 4.152789 0.000000 34 H 4.416178 5.389058 5.246795 0.000000 35 H 2.804369 7.004377 4.399139 3.488491 0.000000 36 H 7.763777 9.349409 8.016275 5.250121 5.199814 37 H 9.098926 9.416147 9.050804 5.696620 6.828912 38 H 10.984145 10.352302 10.832853 7.057466 8.936650 39 H 9.376959 8.350197 9.752561 4.963613 8.038001 40 H 7.066942 7.169697 7.724422 2.690502 5.584986 41 H 3.358331 5.064353 5.007906 3.154417 4.414021 42 H 3.376739 6.941901 5.223306 6.904351 5.947249 43 H 2.129389 6.932682 3.785525 6.532424 4.530593 44 H 2.972101 5.153432 2.541031 3.533784 2.451126 45 H 4.130979 4.682547 3.704987 2.395652 3.255618 46 H 4.353293 7.438525 6.392376 2.552609 3.054035 47 H 4.500944 8.579556 6.691697 3.836884 2.508507 48 H 3.199558 7.594911 5.775288 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175726 8.844702 10.138042 7.347793 5.422101 42 H 10.993772 12.213867 13.900901 11.566150 9.465807 43 H 9.610532 11.099379 13.062749 11.485293 9.182106 44 H 5.522506 6.719720 8.685229 7.982761 5.776843 45 H 4.826570 5.503569 7.206815 6.318135 4.271898 46 H 5.799914 6.801973 8.358391 6.287458 3.971026 47 H 5.429640 6.936456 8.818260 7.500067 5.133454 48 H 6.718183 8.072323 9.856946 7.990575 5.625220 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657837 6.246667 4.715721 0.000000 45 H 4.478371 7.181623 6.118492 1.767061 0.000000 46 H 3.371372 6.436873 6.187921 4.651679 4.332074 47 H 4.720074 6.816394 6.074734 4.766619 4.906490 48 H 3.315711 5.103961 4.705253 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631407601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232882769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000008 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1823. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000149 0.000005769 0.000002265 2 9 0.000002941 0.000004326 0.000002025 3 9 -0.000002795 -0.000002493 -0.000001308 4 8 -0.000001077 -0.000001358 -0.000000681 5 7 0.000004810 -0.000001248 0.000000067 6 7 0.000004602 -0.000003756 -0.000000898 7 7 0.000007529 -0.000003135 -0.000000346 8 7 -0.000001453 0.000001273 0.000000274 9 7 -0.000003660 -0.000007532 -0.000003356 10 6 0.000006343 -0.000004759 -0.000001097 11 6 0.000006515 -0.000001029 0.000000427 12 6 0.000003238 0.000000628 0.000000616 13 6 0.000000199 0.000000761 0.000000302 14 6 -0.000001158 0.000003216 0.000001101 15 6 -0.000004119 0.000003437 0.000000831 16 6 -0.000000927 0.000003263 0.000001127 17 6 -0.000000286 0.000004119 0.000001574 18 6 -0.000001104 0.000001758 0.000000581 19 6 -0.000003223 -0.000005955 -0.000002686 20 6 -0.000001639 -0.000000236 -0.000000272 21 6 -0.000000883 0.000000010 -0.000000105 22 6 -0.000001416 -0.000001868 -0.000000874 23 6 -0.000002664 -0.000004038 -0.000001861 24 6 -0.000003451 -0.000004266 -0.000002087 25 6 -0.000002962 -0.000002368 -0.000001294 26 6 0.000000149 0.000000847 0.000000333 27 6 -0.000001348 -0.000000875 -0.000000453 28 6 -0.000001361 -0.000000803 -0.000000466 29 6 -0.000000114 0.000001027 0.000000373 30 6 0.000001319 0.000002770 0.000001273 31 6 0.000001482 0.000002621 0.000001213 32 1 0.000006686 -0.000006804 -0.000001840 33 1 0.000006953 0.000000900 0.000001164 34 1 -0.000001358 -0.000001209 -0.000000616 35 1 -0.000000104 0.000004812 0.000001859 36 1 0.000000140 0.000004944 0.000001930 37 1 0.000000197 0.000001617 0.000000645 38 1 -0.000000772 -0.000001688 -0.000000741 39 1 -0.000004489 -0.000005918 -0.000002832 40 1 -0.000003563 -0.000002553 -0.000001417 41 1 -0.000002340 -0.000002316 -0.000001180 42 1 -0.000000211 0.000001035 0.000000357 43 1 0.000002442 0.000004188 0.000001911 44 1 0.000004144 0.000002385 0.000001421 45 1 0.000003170 0.000000075 0.000000412 46 1 -0.000005131 0.000001779 0.000000083 47 1 -0.000005080 0.000005112 0.000001381 48 1 -0.000004318 0.000003536 0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007532 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000018 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= -5.18D-11 DEPred=-8.78D-12 R= 5.90D+00 Trust test= 5.90D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00230 0.00295 0.00351 0.00689 Eigenvalues --- 0.00844 0.01132 0.01352 0.01686 0.01760 Eigenvalues --- 0.01827 0.01890 0.01945 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02287 Eigenvalues --- 0.02299 0.02313 0.02317 0.02330 0.02549 Eigenvalues --- 0.02600 0.02675 0.03823 0.04710 0.04827 Eigenvalues --- 0.04960 0.05121 0.05377 0.05455 0.05595 Eigenvalues --- 0.05697 0.05943 0.05979 0.06556 0.06914 Eigenvalues --- 0.07558 0.08304 0.08467 0.09609 0.12751 Eigenvalues --- 0.14902 0.15536 0.15804 0.15897 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16022 0.16082 0.16167 0.16446 0.17099 Eigenvalues --- 0.19192 0.19487 0.20781 0.22055 0.22250 Eigenvalues --- 0.22810 0.22888 0.23105 0.23620 0.24039 Eigenvalues --- 0.24269 0.24650 0.24958 0.24998 0.25071 Eigenvalues --- 0.25223 0.25757 0.25865 0.26345 0.26421 Eigenvalues --- 0.29548 0.30049 0.30493 0.31324 0.32523 Eigenvalues --- 0.33678 0.34166 0.34813 0.34945 0.34997 Eigenvalues --- 0.35061 0.35118 0.35358 0.35847 0.35950 Eigenvalues --- 0.35987 0.35997 0.36035 0.36078 0.36178 Eigenvalues --- 0.36409 0.36492 0.36620 0.37226 0.38567 Eigenvalues --- 0.39186 0.40248 0.41334 0.42343 0.42919 Eigenvalues --- 0.43174 0.43811 0.46105 0.46251 0.46874 Eigenvalues --- 0.47105 0.47374 0.47625 0.47966 0.48311 Eigenvalues --- 0.48845 0.49469 0.50533 0.52187 0.52731 Eigenvalues --- 0.53508 0.53841 0.54545 0.55838 0.60189 Eigenvalues --- 0.63619 0.67455 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.55638441D-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= 2.01338588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 -0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 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0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.330226D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902627 8.103296 6.707138 2 9 0 -1.697551 11.031065 3.033313 3 9 0 2.321379 9.169076 -0.073993 4 8 0 1.177220 8.315213 4.492731 5 7 0 1.079580 11.286793 4.980644 6 7 0 2.365585 11.070336 5.324587 7 7 0 2.158125 13.025401 4.211692 8 7 0 -0.480595 7.326324 6.511784 9 7 0 3.577260 4.015135 12.028402 10 6 0 2.968207 12.140247 4.843199 11 6 0 0.976819 12.448666 4.315877 12 6 0 0.046920 10.313857 5.240961 13 6 0 0.063460 9.133612 4.239664 14 6 0 -1.258227 8.319402 4.395990 15 6 0 -1.262752 7.089750 3.487169 16 6 0 -1.428024 7.895496 5.824428 17 6 0 -2.170548 7.374876 8.072380 18 6 0 -0.877247 7.027817 7.795491 19 6 0 2.820837 4.525213 11.312926 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209542 6.270307 10.078508 22 6 0 0.686233 5.659432 10.933962 23 6 0 1.889849 5.153189 10.432458 24 6 0 2.181544 5.265139 9.070327 25 6 0 1.275833 5.875758 8.223199 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221438 9.171286 1.995201 28 6 0 1.317942 9.627573 0.693816 29 6 0 0.424517 10.533179 0.153487 30 6 0 -0.603800 11.000356 0.960234 31 6 0 -0.697587 10.542470 2.259110 32 1 0 4.028972 12.289553 4.958833 33 1 0 0.036852 12.824715 3.947776 34 1 0 0.991240 7.853621 5.328407 35 1 0 -2.085158 8.975306 4.125426 36 1 0 -2.727361 7.232289 8.982126 37 1 0 -1.127894 6.671753 10.482417 38 1 0 0.464223 5.577270 11.987851 39 1 0 3.110962 4.872877 8.683920 40 1 0 1.495135 5.957191 7.169199 41 1 0 1.937584 8.464204 2.381891 42 1 0 0.535072 10.864567 -0.868057 43 1 0 -1.328206 11.713674 0.596312 44 1 0 -0.907547 10.831568 5.209654 45 1 0 0.199251 9.921155 6.243409 46 1 0 -0.412452 6.452170 3.721740 47 1 0 -2.178379 6.518446 3.627677 48 1 0 -1.197890 7.387580 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849848 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646898 4.215455 4.784679 0.000000 5 N 5.382695 3.401464 5.619265 3.012952 0.000000 6 N 6.202325 4.664821 5.723758 3.113663 1.348688 7 N 7.487695 4.498021 5.767581 4.819442 2.185705 8 N 2.551095 5.225500 7.390484 2.793355 4.523699 9 N 9.328335 12.568156 13.213944 9.002066 10.430067 10 C 7.364640 5.125941 5.781437 4.238083 2.077062 11 C 6.296862 3.287373 5.642207 4.142085 1.342544 12 C 3.966872 2.903666 5.893422 2.414954 1.442483 13 C 3.993451 2.856006 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752954 3.991115 5.463650 2.909704 5.033106 16 C 1.731130 4.206514 7.104322 2.955821 4.301272 17 C 1.711847 6.243688 9.474172 4.990558 5.951912 18 C 2.538372 6.275128 8.760421 4.097127 5.467304 19 C 8.171536 11.458357 12.307593 7.973747 9.425960 20 C 3.975418 7.547001 9.488110 4.770621 6.242813 21 C 4.688143 8.632135 10.857334 6.107835 7.267405 22 C 6.059574 9.846682 11.669035 6.984533 8.201458 23 C 6.748997 10.107731 11.256069 6.766579 8.246206 24 C 6.283995 9.205370 9.943786 5.591602 7.362075 25 C 4.971911 7.896400 8.987909 4.458370 6.311258 26 C 5.204201 2.363694 3.615463 2.349699 2.869739 27 C 6.352233 3.613440 2.343382 2.640544 3.661744 28 C 7.503111 4.066477 1.344111 4.021672 4.602904 29 C 7.741095 3.611711 2.347469 4.931022 4.929350 30 C 6.834067 2.344118 3.602760 4.781272 4.368010 31 C 5.531430 1.355745 4.055088 3.669419 3.334529 32 H 8.284225 6.171263 6.163001 4.913768 3.115271 33 H 6.208576 2.657363 5.895540 4.683271 2.125866 34 H 4.138289 4.753231 5.717134 0.972631 3.451870 35 H 2.844977 2.359893 6.090175 3.348693 4.011226 36 H 2.442323 7.132993 10.547711 6.047573 6.851544 37 H 4.410411 8.649698 11.382965 6.625017 7.512725 38 H 6.752956 10.705181 12.721563 8.011337 9.059705 39 H 7.106795 9.642326 9.786818 5.758047 7.679784 40 H 4.915239 7.283062 7.966349 3.581176 5.776428 41 H 6.501204 4.497481 2.583701 2.248554 3.931500 42 H 8.765042 4.498112 2.587686 5.970729 5.889148 43 H 7.270201 2.557605 4.499306 5.745326 5.020162 44 H 3.696791 2.323869 6.411456 3.345485 2.051426 45 H 3.625093 3.890306 6.706610 2.569114 2.057795 46 H 4.223718 4.805382 5.409528 2.567570 5.213883 47 H 3.538272 4.576920 6.401252 3.903426 5.931437 48 H 4.648450 3.724790 4.678697 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850548 6.688255 0.000000 9 N 9.807403 12.012485 7.606789 0.000000 10 C 1.318938 1.355924 6.152420 10.863496 0.000000 11 C 2.201354 1.318697 5.760595 11.720485 2.082982 12 C 2.440382 3.587346 3.289167 9.909922 3.468117 13 C 3.198084 4.419776 2.953780 9.960423 4.223939 14 C 4.643485 5.818235 2.463230 10.008115 5.715033 15 C 5.690870 6.889070 3.133054 10.287450 6.726615 16 C 4.972014 6.463536 1.301552 8.865628 6.189311 17 C 6.464000 8.097577 2.300816 7.744370 7.716422 18 C 5.741367 7.617618 1.376351 6.843714 7.045601 19 C 8.882911 11.095941 6.465032 1.159422 9.993390 20 C 6.221071 8.289312 2.455748 5.377765 7.516396 21 C 7.229891 9.255089 3.729632 4.819519 8.483086 22 C 7.972654 10.080321 4.867821 3.501363 9.181817 23 C 7.831303 10.037013 5.070819 2.586418 9.012306 24 C 6.911206 9.155794 4.228666 3.501534 8.108919 25 C 6.047575 8.245485 2.849232 4.820586 7.316581 26 C 3.620658 4.165661 4.409836 11.310035 4.258089 27 C 4.000035 4.543614 5.167236 11.523928 4.469567 28 C 4.962173 4.962519 6.509934 12.848223 5.123894 29 C 5.549465 5.068096 7.178516 13.908210 5.571932 30 C 5.279178 4.722395 6.658333 13.739684 5.397777 31 C 4.365640 4.258241 5.336283 12.502778 4.761140 32 H 2.094545 2.144705 6.883422 10.892605 1.077444 33 H 3.224353 2.147027 6.088859 12.467546 3.140560 34 H 3.498013 5.418116 1.960796 8.143181 4.745417 35 H 5.063226 5.866529 3.314886 10.914362 6.005709 36 H 7.351619 8.954617 3.340567 7.705719 8.582439 37 H 7.625952 9.512557 4.075952 5.620156 8.859077 38 H 8.842401 10.900120 5.825734 3.483232 10.019414 39 H 7.088668 9.347319 4.861776 3.484065 8.221083 40 H 5.504956 7.690644 2.492033 5.631934 6.768339 41 H 3.954057 4.919485 4.919185 10.748857 4.542413 42 H 6.460801 5.753899 8.246987 14.916040 6.337661 43 H 6.034447 5.190964 7.413507 14.629551 6.056168 44 H 3.283842 3.899638 3.763584 10.633559 4.107116 45 H 2.618751 4.195402 2.695806 8.930742 3.814718 46 H 5.622639 7.074976 2.924574 9.531924 6.711241 47 H 6.651828 7.841352 3.442848 10.486473 7.718127 48 H 5.879559 6.795511 4.132769 11.228122 6.760844 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439420 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866891 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503784 1.499654 2.477765 17 C 7.054118 4.644535 4.772175 3.903883 4.682899 18 C 6.703050 4.263539 4.238303 3.656494 4.325978 19 C 10.730340 8.835824 8.880963 8.881365 9.192117 20 C 7.544467 5.242685 5.249704 4.912690 5.438165 21 C 8.531558 6.310145 6.508851 6.131031 6.725063 22 C 9.485631 7.381237 7.567787 7.321301 7.829373 23 C 9.564004 7.548545 7.584864 7.508278 7.869320 24 C 8.698231 6.686570 6.541152 6.558199 6.809114 25 C 7.652431 5.486410 5.286967 5.200038 5.508917 26 C 3.289884 2.527691 1.516852 2.516199 3.004240 27 C 4.023257 3.635921 2.525856 3.555029 3.567907 28 C 4.603722 4.771060 3.793516 4.696174 4.572019 29 C 4.615151 5.106180 4.334281 5.072600 5.081094 30 C 3.981996 4.383987 3.832053 4.406837 4.702389 31 C 3.266115 3.081880 2.546893 3.134103 3.707939 32 H 3.123195 4.454180 5.118833 6.635764 7.563471 33 H 1.077242 2.824330 3.702722 4.709137 5.898386 34 H 4.705301 2.636692 1.919509 2.479205 3.009009 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918676 5.584712 5.821912 4.936883 5.688580 37 H 8.707971 6.489836 6.815573 6.306848 7.009023 38 H 10.312033 8.254085 8.534787 8.253634 8.805204 39 H 9.001497 7.130680 6.869684 7.025290 7.144937 40 H 7.109806 4.979555 4.552090 4.566370 4.737718 41 H 4.532031 3.894882 2.722456 3.780313 3.654164 42 H 5.438536 6.153183 5.413634 6.115878 6.037335 43 H 4.437174 5.042144 4.676266 5.095442 5.453624 44 H 2.639068 1.086283 2.183298 2.663832 4.134528 45 H 3.272354 1.087347 2.157234 2.846545 4.213213 46 H 6.183934 4.175126 2.772160 2.157894 1.088367 47 H 6.752510 4.686126 3.498494 2.163429 1.088348 48 H 5.818472 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828071 7.187820 6.530108 10.533949 7.362842 28 C 6.071540 8.466842 7.874731 11.876796 8.739045 29 C 6.522948 8.911683 8.507784 12.898492 9.517751 30 C 5.829227 8.135197 7.910536 12.682029 9.047038 31 C 4.500166 6.782136 6.560227 11.426210 7.714655 32 H 7.059447 8.501898 7.733271 10.105398 8.039365 33 H 5.474019 7.182320 7.017444 11.440181 8.010616 34 H 2.469945 4.213725 3.203077 7.088032 3.802406 35 H 2.117646 4.259943 4.326793 9.774061 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718417 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032715 2.677065 4.580232 2.144417 41 H 4.847866 7.102467 6.268457 9.800978 6.920219 42 H 7.580137 9.971445 9.579789 13.920793 10.586200 43 H 6.474692 8.684831 8.601674 13.554864 9.808989 44 H 3.044562 4.662519 4.599564 9.535245 5.743968 45 H 2.631894 3.929964 3.455317 7.854228 4.314602 46 H 2.745155 4.782296 4.140393 8.473100 5.014333 47 H 2.699076 4.526468 4.395802 9.382334 5.560906 48 H 3.427887 5.713594 5.374940 10.150522 6.475022 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999348 7.884732 6.674160 27 C 8.706505 9.618785 9.369055 8.138624 7.046377 28 C 10.083496 11.000264 10.732583 9.483807 8.412461 29 C 10.820358 11.833873 11.693962 10.504734 9.356098 30 C 10.279675 11.387050 11.407483 10.316224 9.085439 31 C 8.923706 10.050476 10.126341 9.084729 7.825787 32 H 8.967017 9.530718 9.244681 8.346244 7.705364 33 H 8.978132 10.028449 10.214549 9.380162 8.252414 34 H 5.149001 6.027416 5.843900 4.703087 3.517493 35 H 6.802509 8.064230 8.377823 7.511467 6.139642 36 H 2.909788 4.235111 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286208 9.086834 8.704983 7.418134 6.423305 42 H 11.894912 12.899765 12.734084 11.525447 10.396532 43 H 10.990618 12.148202 12.253391 11.212086 9.951467 44 H 6.708058 7.877743 8.206527 7.445295 6.197472 45 H 5.310723 6.356156 6.568086 5.796502 4.630749 46 H 6.362605 7.338372 7.212606 6.061786 4.842075 47 H 6.749156 7.894663 8.044839 7.085347 5.784760 48 H 7.780638 8.868284 8.852732 7.736757 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138046 5.137018 5.711934 6.258458 6.254070 33 H 3.394588 4.308520 4.738267 4.449500 3.558670 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234981 8.256503 9.528796 9.938565 9.113649 37 H 8.326337 9.154226 10.513596 11.135861 10.472987 38 H 10.034451 10.646285 12.028675 12.830229 12.335270 39 H 8.100619 8.172245 9.469099 10.584154 10.535692 40 H 5.845248 6.097177 7.445380 8.444294 8.269842 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899032 4.197835 5.176408 5.237199 4.263604 45 H 3.443741 4.433333 5.668831 6.124743 5.451744 46 H 3.360042 3.611665 4.716542 5.485215 5.324334 47 H 3.995923 4.610996 5.522542 5.912964 5.448126 48 H 2.664141 3.038842 3.795237 4.214879 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716744 0.000000 33 H 2.932514 4.152789 0.000000 34 H 4.416178 5.389053 5.246787 0.000000 35 H 2.804370 7.004383 4.399140 3.488491 0.000000 36 H 7.763776 9.349377 8.016283 5.250115 5.199814 37 H 9.098922 9.416099 9.050807 5.696609 6.828913 38 H 10.984143 10.352260 10.832863 7.057458 8.936650 39 H 9.376967 8.350216 9.752587 4.963621 8.038002 40 H 7.066950 7.169719 7.724445 2.690515 5.584986 41 H 3.358331 5.064369 5.007877 3.154415 4.414022 42 H 3.376739 6.941942 5.223280 6.904350 5.947250 43 H 2.129389 6.932718 3.785513 6.532424 4.530593 44 H 2.972098 5.153431 2.541036 3.533788 2.451127 45 H 4.130979 4.682543 3.704992 2.395657 3.255612 46 H 4.353291 7.438527 6.392363 2.552606 3.054035 47 H 4.500943 8.579560 6.691692 3.836881 2.508507 48 H 3.199556 7.594924 5.775275 3.652353 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263486 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175722 8.844691 10.138030 7.347791 5.422102 42 H 10.993771 12.213861 13.900895 11.566150 9.465809 43 H 9.610532 11.099377 13.062749 11.485300 9.182112 44 H 5.522506 6.719720 8.685238 7.982791 5.776872 45 H 4.826555 5.503555 7.206813 6.318170 4.271933 46 H 5.799918 6.801973 8.358385 6.287436 3.971003 47 H 5.429648 6.936460 8.818257 7.500041 5.133428 48 H 6.718187 8.072324 9.856942 7.990558 5.625204 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478373 7.181626 6.118493 1.767061 0.000000 46 H 3.371371 6.436869 6.187918 4.651681 4.332073 47 H 4.720074 6.816392 6.074731 4.766621 4.906486 48 H 3.315713 5.103958 4.705249 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630158194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231633401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000007 0.000006 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2533 464. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000050 0.000005782 0.000002262 2 9 0.000002889 0.000004366 0.000002061 3 9 -0.000002847 -0.000002475 -0.000001266 4 8 -0.000001050 -0.000001353 -0.000000684 5 7 0.000004887 -0.000001295 0.000000082 6 7 0.000004875 -0.000003829 -0.000000913 7 7 0.000007475 -0.000003171 -0.000000261 8 7 -0.000001471 0.000001275 0.000000449 9 7 -0.000003683 -0.000007509 -0.000003366 10 6 0.000006194 -0.000004825 -0.000001132 11 6 0.000006528 -0.000000747 0.000000339 12 6 0.000003101 0.000000504 0.000000611 13 6 0.000000281 0.000000689 0.000000411 14 6 -0.000001136 0.000003232 0.000001092 15 6 -0.000004120 0.000003420 0.000000848 16 6 -0.000000889 0.000003184 0.000001197 17 6 -0.000000208 0.000004075 0.000001531 18 6 -0.000001078 0.000001764 0.000000474 19 6 -0.000003161 -0.000006002 -0.000002637 20 6 -0.000001649 -0.000000219 -0.000000306 21 6 -0.000000872 -0.000000008 -0.000000141 22 6 -0.000001417 -0.000001869 -0.000000882 23 6 -0.000002715 -0.000003997 -0.000001913 24 6 -0.000003470 -0.000004239 -0.000002099 25 6 -0.000002966 -0.000002357 -0.000001262 26 6 0.000000176 0.000000830 0.000000421 27 6 -0.000001175 -0.000000938 -0.000000635 28 6 -0.000001455 -0.000000728 -0.000000480 29 6 -0.000000051 0.000000968 0.000000422 30 6 0.000001447 0.000002751 0.000001120 31 6 0.000001331 0.000002770 0.000001139 32 1 0.000006664 -0.000006813 -0.000001858 33 1 0.000006926 0.000000896 0.000001187 34 1 -0.000001374 -0.000001210 -0.000000598 35 1 -0.000000152 0.000004858 0.000001842 36 1 0.000000138 0.000004959 0.000001928 37 1 0.000000177 0.000001599 0.000000655 38 1 -0.000000777 -0.000001707 -0.000000737 39 1 -0.000004478 -0.000005901 -0.000002823 40 1 -0.000003550 -0.000002547 -0.000001395 41 1 -0.000002363 -0.000002317 -0.000001169 42 1 -0.000000227 0.000001028 0.000000408 43 1 0.000002439 0.000004189 0.000001934 44 1 0.000004093 0.000002389 0.000001397 45 1 0.000003194 0.000000084 0.000000435 46 1 -0.000005128 0.000001786 0.000000090 47 1 -0.000005083 0.000005110 0.000001380 48 1 -0.000004319 0.000003550 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007509 RMS 0.000002833 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 0.000000041 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= 4.09D-12 DEPred=-3.33D-12 R=-1.23D+00 Trust test=-1.23D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00235 0.00311 0.00360 0.00693 Eigenvalues --- 0.00843 0.01139 0.01355 0.01687 0.01766 Eigenvalues --- 0.01830 0.01895 0.01946 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02288 Eigenvalues --- 0.02299 0.02313 0.02317 0.02329 0.02558 Eigenvalues --- 0.02605 0.02682 0.03846 0.04711 0.04830 Eigenvalues --- 0.04971 0.05121 0.05381 0.05461 0.05596 Eigenvalues --- 0.05697 0.05962 0.05992 0.06563 0.06980 Eigenvalues --- 0.07567 0.08330 0.08486 0.09611 0.12764 Eigenvalues --- 0.14932 0.15573 0.15824 0.15897 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16022 0.16084 0.16168 0.16470 0.17101 Eigenvalues --- 0.19203 0.19499 0.20767 0.22055 0.22258 Eigenvalues --- 0.22829 0.22910 0.23110 0.23621 0.24036 Eigenvalues --- 0.24262 0.24650 0.24957 0.25001 0.25076 Eigenvalues --- 0.25222 0.25754 0.25870 0.26398 0.26412 Eigenvalues --- 0.29589 0.30041 0.30528 0.31368 0.32552 Eigenvalues --- 0.33680 0.34139 0.34826 0.34951 0.35001 Eigenvalues --- 0.35066 0.35121 0.35360 0.35848 0.35950 Eigenvalues --- 0.35989 0.35998 0.36038 0.36080 0.36181 Eigenvalues --- 0.36409 0.36491 0.36628 0.37232 0.38568 Eigenvalues --- 0.39193 0.40240 0.41339 0.42351 0.42924 Eigenvalues --- 0.43193 0.43867 0.46107 0.46247 0.46904 Eigenvalues --- 0.47159 0.47389 0.47627 0.47967 0.48309 Eigenvalues --- 0.48844 0.49496 0.50554 0.52197 0.52801 Eigenvalues --- 0.53570 0.53850 0.54542 0.55836 0.60195 Eigenvalues --- 0.63638 0.67412 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.05675638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55577303D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -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 0.000258 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.553093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902645 8.103251 6.707120 2 9 0 -1.697525 11.031087 3.033346 3 9 0 2.321354 9.169075 -0.074012 4 8 0 1.177216 8.315175 4.492711 5 7 0 1.079607 11.286770 4.980633 6 7 0 2.365630 11.070291 5.324496 7 7 0 2.158122 13.025400 4.211689 8 7 0 -0.480596 7.326327 6.511787 9 7 0 3.577265 4.015201 12.028443 10 6 0 2.968232 12.140216 4.843116 11 6 0 0.976818 12.448670 4.315917 12 6 0 0.046953 10.313832 5.240968 13 6 0 0.063468 9.133595 4.239661 14 6 0 -1.258230 8.319403 4.395989 15 6 0 -1.262779 7.089758 3.487159 16 6 0 -1.428027 7.895488 5.824425 17 6 0 -2.170568 7.374831 8.072362 18 6 0 -0.877257 7.027801 7.795487 19 6 0 2.820840 4.525264 11.312958 20 6 0 0.069059 6.385240 8.712454 21 6 0 -0.209580 6.270261 10.078501 22 6 0 0.686199 5.659402 10.933965 23 6 0 1.889848 5.153221 10.432480 24 6 0 2.181573 5.265214 9.070359 25 6 0 1.275859 5.875816 8.223222 26 6 0 0.192926 9.629563 2.812043 27 6 0 1.221428 9.171276 1.995189 28 6 0 1.317930 9.627578 0.693809 29 6 0 0.424515 10.533204 0.153498 30 6 0 -0.603788 11.000388 0.960258 31 6 0 -0.697573 10.542487 2.259130 32 1 0 4.029005 12.289509 4.958696 33 1 0 0.036834 12.824741 3.947881 34 1 0 0.991240 7.853591 5.328392 35 1 0 -2.085153 8.975321 4.125435 36 1 0 -2.727388 7.232228 8.982101 37 1 0 -1.127959 6.671658 10.482397 38 1 0 0.464164 5.577206 11.987845 39 1 0 3.111018 4.873000 8.683967 40 1 0 1.495185 5.957282 7.169230 41 1 0 1.937566 8.464178 2.381865 42 1 0 0.535068 10.864603 -0.868042 43 1 0 -1.328186 11.713721 0.596351 44 1 0 -0.907513 10.831545 5.209687 45 1 0 0.199306 9.921122 6.243411 46 1 0 -0.412486 6.452163 3.721719 47 1 0 -2.178413 6.518467 3.627667 48 1 0 -1.197918 7.387596 2.442191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849861 0.000000 3 F 8.626117 5.410560 0.000000 4 O 4.646911 4.215455 4.784679 0.000000 5 N 5.382740 3.401436 5.619254 3.012967 0.000000 6 N 6.202394 4.664776 5.723677 3.113656 1.348688 7 N 7.487730 4.497977 5.767593 4.819478 2.185704 8 N 2.551095 5.225487 7.390494 2.793355 4.523691 9 N 9.328336 12.568127 13.213975 9.002070 10.430035 10 C 7.364699 5.125888 5.781374 4.238096 2.077062 11 C 6.296884 3.287346 5.642251 4.142124 1.342544 12 C 3.966913 2.903662 5.893419 2.414956 1.442484 13 C 3.993468 2.856006 4.868993 1.405091 2.493540 14 C 2.844670 3.066432 5.789325 2.437370 3.822638 15 C 3.752929 3.991118 5.463653 2.909701 5.033105 16 C 1.731130 4.206511 7.104326 2.955824 4.301280 17 C 1.711847 6.243690 9.474180 4.990572 5.951949 18 C 2.538372 6.275120 8.760433 4.097136 5.467316 19 C 8.171537 11.458330 12.307622 7.973751 9.425932 20 C 3.975418 7.546985 9.488127 4.770628 6.242811 21 C 4.688141 8.632130 10.857361 6.107858 7.267436 22 C 6.059572 9.846670 11.669066 6.984553 8.201475 23 C 6.748998 10.107707 11.256094 6.766584 8.246184 24 C 6.283997 9.205337 9.943802 5.591588 7.362019 25 C 4.971914 7.896369 8.987920 4.458354 6.311207 26 C 5.204211 2.363694 3.615463 2.349700 2.869726 27 C 6.352239 3.613441 2.343382 2.640545 3.661735 28 C 7.503115 4.066477 1.344111 4.021673 4.602888 29 C 7.741100 3.611712 2.347469 4.931022 4.929325 30 C 6.834073 2.344119 3.602760 4.781272 4.367980 31 C 5.531440 1.355745 4.055088 3.669419 3.334503 32 H 8.284293 6.171203 6.162900 4.913773 3.115271 33 H 6.208575 2.657362 5.895639 4.683321 2.125866 34 H 4.138304 4.753228 5.717139 0.972631 3.451879 35 H 2.844977 2.359892 6.090173 3.348692 4.011218 36 H 2.442322 7.132997 10.547719 6.047590 6.851589 37 H 4.410407 8.649705 11.382997 6.625053 7.512790 38 H 6.752953 10.705176 12.721599 8.011365 9.059742 39 H 7.106799 9.642284 9.786829 5.758019 7.679698 40 H 4.915246 7.283024 7.966349 3.581134 5.776340 41 H 6.501210 4.497481 2.583700 2.248556 3.931503 42 H 8.765045 4.498112 2.587686 5.970729 5.889121 43 H 7.270207 2.557606 4.499306 5.745327 5.020128 44 H 3.696815 2.323875 6.411464 3.345485 2.051425 45 H 3.625159 3.890309 6.706601 2.569110 2.057798 46 H 4.223695 4.805385 5.409535 2.567566 5.213888 47 H 3.538231 4.576921 6.401254 3.903423 5.931436 48 H 4.648427 3.724795 4.678699 3.272048 5.180190 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850560 6.688253 0.000000 9 N 9.807407 12.012464 7.606791 0.000000 10 C 1.318938 1.355924 6.152431 10.863503 0.000000 11 C 2.201354 1.318697 5.760582 11.720442 2.082982 12 C 2.440383 3.587347 3.289145 9.909876 3.468117 13 C 3.198063 4.419786 2.953773 9.960413 4.223930 14 C 4.643476 5.818234 2.463232 10.008122 5.715025 15 C 5.690852 6.889075 3.133073 10.287490 6.726604 16 C 4.972035 6.463543 1.301552 8.865630 6.189328 17 C 6.464076 8.097610 2.300816 7.744369 7.716488 18 C 5.741414 7.617633 1.376351 6.843715 7.045642 19 C 8.882920 11.095924 6.465035 1.159422 9.993401 20 C 6.221109 8.289318 2.455749 5.377766 7.516431 21 C 7.229976 9.255129 3.729635 4.819518 8.483167 22 C 7.972725 10.080351 4.867823 3.501363 9.181888 23 C 7.831321 10.037003 5.070821 2.586418 9.012325 24 C 6.911171 9.155748 4.228667 3.501534 8.108888 25 C 6.047544 8.245444 2.849233 4.820587 7.316553 26 C 3.620602 4.165660 4.409834 11.310032 4.258047 27 C 3.999968 4.543627 5.167241 11.523942 4.469521 28 C 4.962092 4.962520 6.509940 12.848240 5.123826 29 C 5.549379 5.068072 7.178518 13.908217 5.571849 30 C 5.279100 4.722354 6.658331 13.739677 5.397696 31 C 4.365577 4.258209 5.336277 12.502766 4.761077 32 H 2.094545 2.144705 6.883442 10.892637 1.077444 33 H 3.224353 2.147026 6.088835 12.467482 3.140560 34 H 3.498017 5.418141 1.960799 8.143183 4.745434 35 H 5.063212 5.866513 3.314885 10.914362 6.005691 36 H 7.351710 8.954658 3.340567 7.705719 8.582519 37 H 7.626079 9.512631 4.075956 5.620155 8.859199 38 H 8.842498 10.900170 5.825737 3.483231 10.019512 39 H 7.088587 9.347241 4.861777 3.484067 8.221007 40 H 5.504868 7.690568 2.492033 5.631934 6.768260 41 H 3.954003 4.919517 4.919193 10.748882 4.542387 42 H 6.460711 5.753870 8.246990 14.916051 6.337571 43 H 6.034371 5.190907 7.413503 14.629538 6.056081 44 H 3.283846 3.899631 3.763546 10.633494 4.107116 45 H 2.618769 4.195402 2.695785 8.930683 3.814729 46 H 5.622626 7.074994 2.924599 9.531976 6.711239 47 H 6.651816 7.841352 3.442872 10.486524 7.718117 48 H 5.879524 6.795511 4.132785 11.228163 6.760817 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439440 1.547852 0.000000 14 C 4.696030 2.528881 1.560202 0.000000 15 C 5.866904 3.896908 2.549992 1.529058 0.000000 16 C 5.365663 2.892123 2.503786 1.499655 2.477765 17 C 7.054131 4.644557 4.772186 3.903882 4.682888 18 C 6.703046 4.263535 4.238305 3.656496 4.325986 19 C 10.730301 8.835781 8.880954 8.881371 9.192154 20 C 7.544451 5.242665 5.249701 4.912693 5.438184 21 C 8.531568 6.310151 6.508862 6.131035 6.725072 22 C 9.485630 7.381230 7.567794 7.321306 7.829390 23 C 9.563971 7.548507 7.584856 7.508284 7.869353 24 C 8.698172 6.686507 6.541130 6.558205 6.809159 25 C 7.652377 5.486350 5.286944 5.200042 5.508959 26 C 3.289907 2.527689 1.516852 2.516199 3.004241 27 C 4.023298 3.635919 2.525856 3.555029 3.567909 28 C 4.603757 4.771057 3.793516 4.696175 4.572022 29 C 4.615168 5.106176 4.334281 5.072601 5.081100 30 C 3.981994 4.383982 3.832053 4.406838 4.702395 31 C 3.266113 3.081876 2.546893 3.134104 3.707944 32 H 3.123194 4.454180 5.118817 6.635754 7.563452 33 H 1.077242 2.824331 3.702757 4.709147 5.898414 34 H 4.705323 2.636685 1.919507 2.479208 3.009017 35 H 4.634232 2.753525 2.157469 1.089601 2.153844 36 H 7.918693 5.584741 5.821925 4.936882 5.688565 37 H 8.708010 6.489871 6.815598 6.306853 7.009018 38 H 10.312048 8.254092 8.534800 8.253640 8.805215 39 H 9.001414 7.130595 6.869650 7.025295 7.144993 40 H 7.109727 4.979467 4.552049 4.566374 4.737775 41 H 4.532082 3.894882 2.722456 3.780313 3.654163 42 H 5.438551 6.153179 5.413634 6.115880 6.037341 43 H 4.437157 5.042139 4.676266 5.095443 5.453630 44 H 2.639057 1.086283 2.183297 2.663825 4.134523 45 H 3.272347 1.087347 2.157235 2.846556 4.213222 46 H 6.183957 4.175127 2.772160 2.157894 1.088367 47 H 6.752517 4.686127 3.498494 2.163429 1.088349 48 H 5.818487 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423978 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715911 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218345 0.000000 21 C 4.714143 3.014986 2.496360 3.708415 1.398908 22 C 5.964681 4.392332 3.763901 2.446753 2.417191 23 C 6.305751 5.195448 4.257306 1.426996 2.791350 24 C 5.521199 4.938381 3.753458 2.446515 2.417699 25 C 4.140568 3.761338 2.479100 3.709100 1.398295 26 C 3.835225 6.192001 5.722689 10.257941 6.734674 27 C 4.828074 7.187829 6.530116 10.533962 7.362853 28 C 6.071543 8.466849 7.874739 11.876812 8.739056 29 C 6.522950 8.911688 8.507788 12.898499 9.517756 30 C 5.829227 8.135200 7.910536 12.682023 9.047035 31 C 4.500166 6.782140 6.560225 11.426198 7.714650 32 H 7.059470 8.501981 7.733328 10.105435 8.039419 33 H 5.474009 7.182304 7.017418 11.440121 8.010578 34 H 2.469951 4.213741 3.203087 7.088034 3.802413 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825402 2.718410 2.721980 4.570541 2.155826 38 H 6.851465 5.050176 4.634599 2.667579 3.396648 39 H 6.157544 5.876084 4.619405 2.667718 3.397234 40 H 3.756370 4.032721 2.677067 4.580231 2.144418 41 H 4.847870 7.102478 6.268469 9.801002 6.920235 42 H 7.580139 9.971449 9.579793 13.920802 10.586206 43 H 6.474692 8.684833 8.601671 13.554852 9.808983 44 H 3.044547 4.662519 4.599538 9.535183 5.743927 45 H 2.631911 3.930008 3.455320 7.854173 4.314580 46 H 2.745156 4.782286 4.140405 8.473149 5.014360 47 H 2.699076 4.526448 4.395810 9.382382 5.560930 48 H 3.427887 5.713584 5.374947 10.150560 6.475041 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782563 2.404152 1.382315 0.000000 26 C 8.015506 9.053790 8.999347 7.884718 6.674146 27 C 8.706527 9.618806 9.369068 8.138626 7.046376 28 C 10.083517 11.000286 10.732598 9.483812 8.412464 29 C 10.820372 11.833887 11.693968 10.504732 9.356094 30 C 10.279682 11.387054 11.407479 10.316210 9.085425 31 C 8.923711 10.050477 10.126331 9.084709 7.825768 32 H 8.967127 9.530819 9.244724 8.346227 7.705349 33 H 8.978109 10.028416 10.214495 9.380093 8.252351 34 H 5.149023 6.027434 5.843903 4.703074 3.517477 35 H 6.802508 8.064228 8.377822 7.511466 6.139641 36 H 2.909782 4.235106 5.267328 5.289124 4.294385 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286236 9.086864 8.705005 7.418144 6.423311 42 H 11.894927 12.899780 12.734093 11.525448 10.396531 43 H 10.990620 12.148201 12.253381 11.212068 9.951450 44 H 6.708038 7.877711 8.206471 7.445219 6.197400 45 H 5.310734 6.356148 6.568038 5.796422 4.630672 46 H 6.362621 7.338397 7.212649 6.061844 4.842130 47 H 6.749161 7.894680 8.044882 7.085409 5.784818 48 H 7.780648 8.868301 8.852765 7.736801 6.467254 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373279 2.711004 2.385970 1.380412 32 H 5.137990 5.136949 5.711835 6.258345 6.253967 33 H 3.394652 4.308606 4.738359 4.449582 3.558729 34 H 3.181729 3.591590 4.973240 5.855001 5.614895 35 H 2.709738 3.938252 4.876728 4.949921 4.039020 36 H 7.234990 8.256513 9.528803 9.938570 9.113653 37 H 8.326360 9.154256 10.513624 11.135882 10.473003 38 H 10.034467 10.646312 12.028702 12.830248 12.335279 39 H 8.100595 8.172238 9.469097 10.584144 10.535670 40 H 5.845221 6.097163 7.445372 8.444282 8.269821 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079625 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899039 4.197842 5.176416 5.237208 4.263613 45 H 3.443738 4.433327 5.668824 6.124737 5.451740 46 H 3.360045 3.611669 4.716549 5.485222 5.324341 47 H 3.995924 4.610997 5.522545 5.912969 5.448131 48 H 2.664142 3.038842 3.795240 4.214885 3.949858 31 32 33 34 35 31 C 0.000000 32 H 5.716667 0.000000 33 H 2.932562 4.152788 0.000000 34 H 4.416178 5.389069 5.246812 0.000000 35 H 2.804369 7.004363 4.399135 3.488493 0.000000 36 H 7.763782 9.349478 8.016265 5.250132 5.199812 37 H 9.098938 9.416252 9.050805 5.696643 6.828913 38 H 10.984150 10.352393 10.832839 7.057482 8.936649 39 H 9.376939 8.350147 9.752503 4.963594 8.038000 40 H 7.066921 7.169644 7.724369 2.690470 5.584986 41 H 3.358331 5.064319 5.007964 3.154421 4.414020 42 H 3.376739 6.941817 5.223361 6.904353 5.947248 43 H 2.129389 6.932610 3.785552 6.532424 4.530593 44 H 2.972106 5.153433 2.541019 3.533775 2.451123 45 H 4.130978 4.682558 3.704977 2.395643 3.255628 46 H 4.353296 7.438519 6.392401 2.552616 3.054035 47 H 4.500946 8.579546 6.691708 3.836890 2.508506 48 H 3.199561 7.594885 5.775315 3.652359 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263471 0.000000 38 H 4.686107 2.449297 0.000000 39 H 6.304112 4.943525 4.291545 0.000000 40 H 4.768870 4.285825 4.942319 2.465971 0.000000 41 H 8.175733 8.844726 10.138066 7.347791 5.422093 42 H 10.993775 12.213882 13.900915 11.566145 9.465800 43 H 9.610534 11.099388 13.062752 11.485275 9.182089 44 H 5.522512 6.719727 8.685218 7.982699 5.776782 45 H 4.826605 5.503604 7.206823 6.318063 4.271823 46 H 5.799905 6.801974 8.358404 6.287507 3.971077 47 H 5.429622 6.936443 8.818263 7.500121 5.133509 48 H 6.718173 8.072322 9.856954 7.990613 5.625256 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657840 6.246673 4.715726 0.000000 45 H 4.478367 7.181619 6.118491 1.767061 0.000000 46 H 3.371373 6.436877 6.187925 4.651675 4.332078 47 H 4.720074 6.816398 6.074737 4.766614 4.906498 48 H 3.315709 5.103965 4.705258 4.427658 4.777056 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389045 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633416779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234891876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000020 -0.000020 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 68. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 68. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000166 0.000005781 0.000002291 2 9 0.000002952 0.000004342 0.000002028 3 9 -0.000002813 -0.000002481 -0.000001308 4 8 -0.000001064 -0.000001402 -0.000000584 5 7 0.000004452 -0.000001379 0.000000203 6 7 0.000004559 -0.000003706 -0.000000877 7 7 0.000007580 -0.000003216 -0.000000328 8 7 -0.000001480 0.000001313 0.000000224 9 7 -0.000003665 -0.000007548 -0.000003396 10 6 0.000006415 -0.000004584 -0.000001143 11 6 0.000006663 -0.000001135 0.000000264 12 6 0.000003280 0.000000681 0.000000610 13 6 0.000000135 0.000000970 0.000000293 14 6 -0.000001080 0.000003242 0.000001102 15 6 -0.000004152 0.000003408 0.000000828 16 6 -0.000000958 0.000003200 0.000001098 17 6 -0.000000245 0.000004174 0.000001644 18 6 -0.000001165 0.000001688 0.000000576 19 6 -0.000003214 -0.000005957 -0.000002614 20 6 -0.000001654 -0.000000208 -0.000000263 21 6 -0.000000830 -0.000000026 -0.000000086 22 6 -0.000001462 -0.000001809 -0.000000889 23 6 -0.000002695 -0.000004019 -0.000001874 24 6 -0.000003523 -0.000004251 -0.000002171 25 6 -0.000002917 -0.000002397 -0.000001272 26 6 0.000000129 0.000000852 0.000000255 27 6 -0.000001419 -0.000000865 -0.000000346 28 6 -0.000001346 -0.000000794 -0.000000584 29 6 -0.000000112 0.000001033 0.000000390 30 6 0.000001279 0.000002746 0.000001384 31 6 0.000001583 0.000002500 0.000001132 32 1 0.000006686 -0.000006801 -0.000001807 33 1 0.000006975 0.000000911 0.000001183 34 1 -0.000001344 -0.000001169 -0.000000700 35 1 -0.000000085 0.000004787 0.000001882 36 1 0.000000153 0.000004926 0.000001946 37 1 0.000000199 0.000001645 0.000000659 38 1 -0.000000757 -0.000001683 -0.000000749 39 1 -0.000004473 -0.000005945 -0.000002833 40 1 -0.000003564 -0.000002576 -0.000001419 41 1 -0.000002331 -0.000002302 -0.000001150 42 1 -0.000000194 0.000001031 0.000000348 43 1 0.000002426 0.000004199 0.000001903 44 1 0.000004219 0.000002374 0.000001465 45 1 0.000003201 0.000000029 0.000000358 46 1 -0.000005138 0.000001789 0.000000075 47 1 -0.000005068 0.000005123 0.000001385 48 1 -0.000004300 0.000003510 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007580 RMS 0.000002835 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 0.000000060 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= 4.46D-11 DEPred=-2.55D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00221 0.00229 0.00284 0.00350 0.00691 Eigenvalues --- 0.00842 0.01132 0.01346 0.01686 0.01759 Eigenvalues --- 0.01826 0.01888 0.01946 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02288 Eigenvalues --- 0.02299 0.02313 0.02317 0.02330 0.02544 Eigenvalues --- 0.02600 0.02675 0.03827 0.04711 0.04829 Eigenvalues --- 0.04960 0.05121 0.05371 0.05455 0.05594 Eigenvalues --- 0.05696 0.05929 0.05977 0.06554 0.06905 Eigenvalues --- 0.07557 0.08294 0.08465 0.09607 0.12746 Eigenvalues --- 0.14852 0.15518 0.15801 0.15897 0.15986 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16022 0.16082 0.16168 0.16446 0.17108 Eigenvalues --- 0.19189 0.19496 0.20739 0.22054 0.22239 Eigenvalues --- 0.22811 0.22877 0.23109 0.23620 0.24038 Eigenvalues --- 0.24257 0.24641 0.24958 0.24999 0.25069 Eigenvalues --- 0.25223 0.25748 0.25862 0.26350 0.26423 Eigenvalues --- 0.29535 0.30046 0.30500 0.31309 0.32540 Eigenvalues --- 0.33677 0.34160 0.34808 0.34943 0.34998 Eigenvalues --- 0.35059 0.35118 0.35355 0.35846 0.35950 Eigenvalues --- 0.35988 0.35999 0.36037 0.36077 0.36174 Eigenvalues --- 0.36409 0.36491 0.36616 0.37235 0.38545 Eigenvalues --- 0.39183 0.40242 0.41312 0.42361 0.42918 Eigenvalues --- 0.43156 0.43824 0.46106 0.46246 0.46877 Eigenvalues --- 0.47128 0.47379 0.47625 0.47971 0.48299 Eigenvalues --- 0.48845 0.49477 0.50546 0.52175 0.52771 Eigenvalues --- 0.53488 0.53829 0.54553 0.55827 0.60182 Eigenvalues --- 0.63619 0.67458 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-9.09620836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34950 0.65050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 -0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 0.00000 1.83801 R7 2.54865 0.00000 -0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 0.00000 2.56233 R12 2.49198 0.00000 -0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 0.00000 2.45958 R14 2.60093 0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92502 0.00000 -0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 0.00000 2.94836 R22 2.86643 -0.00000 -0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 -0.00000 0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77038 -0.00000 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0.00000 0.00000 -3.14048 D97 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 -0.00000 0.00537 D101 3.13377 0.00000 -0.00000 -0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 -0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 -0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 -0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 -0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 -0.00000 0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 -0.00000 0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 -0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.600713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902633 8.103281 6.707132 2 9 0 -1.697542 11.031074 3.033324 3 9 0 2.321369 9.169075 -0.074000 4 8 0 1.177219 8.315200 4.492724 5 7 0 1.079590 11.286785 4.980640 6 7 0 2.365601 11.070320 5.324556 7 7 0 2.158125 13.025400 4.211690 8 7 0 -0.480596 7.326325 6.511785 9 7 0 3.577262 4.015158 12.028416 10 6 0 2.968216 12.140236 4.843170 11 6 0 0.976820 12.448666 4.315890 12 6 0 0.046932 10.313848 5.240963 13 6 0 0.063463 9.133606 4.239663 14 6 0 -1.258228 8.319403 4.395990 15 6 0 -1.262762 7.089753 3.487166 16 6 0 -1.428025 7.895494 5.824427 17 6 0 -2.170555 7.374860 8.072374 18 6 0 -0.877251 7.027811 7.795490 19 6 0 2.820838 4.525231 11.312938 20 6 0 0.069064 6.385242 8.712452 21 6 0 -0.209557 6.270289 10.078505 22 6 0 0.686220 5.659419 10.933963 23 6 0 1.889848 5.153200 10.432466 24 6 0 2.181555 5.265168 9.070339 25 6 0 1.275843 5.875780 8.223208 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221434 9.171282 1.995196 28 6 0 1.317937 9.627574 0.693813 29 6 0 0.424515 10.533188 0.153491 30 6 0 -0.603796 11.000368 0.960242 31 6 0 -0.697582 10.542476 2.259117 32 1 0 4.028984 12.289537 4.958785 33 1 0 0.036847 12.824724 3.947811 34 1 0 0.991240 7.853611 5.328402 35 1 0 -2.085156 8.975312 4.125430 36 1 0 -2.727370 7.232268 8.982118 37 1 0 -1.127919 6.671715 10.482409 38 1 0 0.464200 5.577243 11.987848 39 1 0 3.110984 4.872924 8.683938 40 1 0 1.495154 5.957227 7.169211 41 1 0 1.937577 8.464195 2.381881 42 1 0 0.535070 10.864579 -0.868052 43 1 0 -1.328199 11.713691 0.596326 44 1 0 -0.907535 10.831560 5.209666 45 1 0 0.199271 9.921144 6.243410 46 1 0 -0.412464 6.452168 3.721733 47 1 0 -2.178391 6.518454 3.627674 48 1 0 -1.197900 7.387585 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849853 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646903 4.215455 4.784679 0.000000 5 N 5.382711 3.401454 5.619262 3.012957 0.000000 6 N 6.202349 4.664806 5.723731 3.113661 1.348688 7 N 7.487707 4.498005 5.767585 4.819454 2.185705 8 N 2.551095 5.225496 7.390487 2.793355 4.523696 9 N 9.328336 12.568146 13.213955 9.002068 10.430056 10 C 7.364661 5.125923 5.781416 4.238087 2.077062 11 C 6.296870 3.287363 5.642222 4.142098 1.342544 12 C 3.966887 2.903665 5.893421 2.414954 1.442483 13 C 3.993457 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752945 3.991117 5.463651 2.909703 5.033106 16 C 1.731130 4.206513 7.104324 2.955822 4.301275 17 C 1.711847 6.243689 9.474175 4.990563 5.951925 18 C 2.538372 6.275126 8.760425 4.097130 5.467308 19 C 8.171537 11.458348 12.307604 7.973749 9.425950 20 C 3.975418 7.546995 9.488117 4.770624 6.242813 21 C 4.688142 8.632134 10.857344 6.107844 7.267418 22 C 6.059573 9.846678 11.669047 6.984541 8.201465 23 C 6.748998 10.107723 11.256078 6.766581 8.246198 24 C 6.283996 9.205358 9.943791 5.591597 7.362054 25 C 4.971912 7.896389 8.987913 4.458364 6.311238 26 C 5.204205 2.363694 3.615463 2.349699 2.869734 27 C 6.352235 3.613441 2.343382 2.640544 3.661741 28 C 7.503112 4.066477 1.344111 4.021673 4.602899 29 C 7.741097 3.611712 2.347469 4.931022 4.929341 30 C 6.834069 2.344119 3.602760 4.781272 4.368000 31 C 5.531434 1.355745 4.055088 3.669419 3.334520 32 H 8.284249 6.171242 6.162967 4.913770 3.115271 33 H 6.208577 2.657362 5.895573 4.683287 2.125866 34 H 4.138294 4.753230 5.717136 0.972631 3.451873 35 H 2.844977 2.359893 6.090174 3.348693 4.011223 36 H 2.442323 7.132995 10.547714 6.047579 6.851560 37 H 4.410409 8.649702 11.382978 6.625031 7.512751 38 H 6.752955 10.705181 12.721577 8.011348 9.059720 39 H 7.106796 9.642311 9.786822 5.758037 7.679751 40 H 4.915242 7.283048 7.966348 3.581160 5.776394 41 H 6.501206 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889139 43 H 7.270203 2.557605 4.499306 5.745326 5.020151 44 H 3.696800 2.323871 6.411459 3.345485 2.051426 45 H 3.625117 3.890307 6.706607 2.569112 2.057796 46 H 4.223710 4.805383 5.409530 2.567569 5.213885 47 H 3.538257 4.576921 6.401252 3.903425 5.931437 48 H 4.648442 3.724793 4.678697 3.272052 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850552 6.688254 0.000000 9 N 9.807404 12.012477 7.606790 0.000000 10 C 1.318938 1.355924 6.152424 10.863498 0.000000 11 C 2.201354 1.318697 5.760590 11.720470 2.082982 12 C 2.440383 3.587347 3.289159 9.909906 3.468117 13 C 3.198077 4.419779 2.953778 9.960420 4.223936 14 C 4.643482 5.818234 2.463231 10.008117 5.715030 15 C 5.690864 6.889071 3.133061 10.287464 6.726611 16 C 4.972022 6.463539 1.301552 8.865629 6.189317 17 C 6.464027 8.097589 2.300816 7.744370 7.716445 18 C 5.741383 7.617624 1.376351 6.843714 7.045615 19 C 8.882914 11.095935 6.465034 1.159422 9.993393 20 C 6.221084 8.289315 2.455748 5.377766 7.516408 21 C 7.229923 9.255105 3.729633 4.819519 8.483116 22 C 7.972680 10.080334 4.867822 3.501363 9.181844 23 C 7.831309 10.037009 5.070820 2.586418 9.012312 24 C 6.911191 9.155776 4.228666 3.501534 8.108906 25 C 6.047562 8.245469 2.849232 4.820586 7.316569 26 C 3.620640 4.165660 4.409835 11.310034 4.258075 27 C 4.000013 4.543618 5.167238 11.523933 4.469552 28 C 4.962146 4.962519 6.509936 12.848229 5.123871 29 C 5.549436 5.068087 7.178517 13.908213 5.571904 30 C 5.279152 4.722380 6.658333 13.739682 5.397749 31 C 4.365619 4.258229 5.336281 12.502775 4.761118 32 H 2.094545 2.144705 6.883429 10.892616 1.077444 33 H 3.224353 2.147027 6.088851 12.467524 3.140560 34 H 3.498015 5.418124 1.960798 8.143182 4.745423 35 H 5.063221 5.866523 3.314886 10.914362 6.005703 36 H 7.351651 8.954632 3.340567 7.705719 8.582468 37 H 7.625999 9.512587 4.075954 5.620156 8.859123 38 H 8.842437 10.900140 5.825735 3.483232 10.019451 39 H 7.088636 9.347288 4.861776 3.484066 8.221052 40 H 5.504921 7.690613 2.492033 5.631934 6.768307 41 H 3.954040 4.919495 4.919188 10.748866 4.542404 42 H 6.460771 5.753889 8.246988 14.916045 6.337630 43 H 6.034422 5.190944 7.413506 14.629547 6.056138 44 H 3.283843 3.899636 3.763571 10.633536 4.107116 45 H 2.618757 4.195402 2.695798 8.930721 3.814722 46 H 5.622635 7.074982 2.924583 9.531942 6.711240 47 H 6.651824 7.841352 3.442856 10.486491 7.718123 48 H 5.879547 6.795511 4.132775 11.228136 6.760835 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439427 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866895 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054123 4.644543 4.772179 3.903883 4.682895 18 C 6.703049 4.263538 4.238304 3.656494 4.325981 19 C 10.730327 8.835809 8.880960 8.881367 9.192130 20 C 7.544462 5.242678 5.249703 4.912691 5.438171 21 C 8.531564 6.310148 6.508856 6.131032 6.725066 22 C 9.485632 7.381236 7.567790 7.321303 7.829378 23 C 9.563993 7.548531 7.584862 7.508280 7.869331 24 C 8.698209 6.686547 6.541144 6.558201 6.809130 25 C 7.652410 5.486388 5.286958 5.200039 5.508932 26 C 3.289891 2.527690 1.516852 2.516199 3.004240 27 C 4.023270 3.635920 2.525856 3.555029 3.567907 28 C 4.603733 4.771059 3.793516 4.696174 4.572020 29 C 4.615156 5.106179 4.334281 5.072600 5.081096 30 C 3.981995 4.383985 3.832053 4.406837 4.702391 31 C 3.266114 3.081879 2.546893 3.134103 3.707941 32 H 3.123194 4.454180 5.118828 6.635761 7.563464 33 H 1.077242 2.824330 3.702733 4.709140 5.898395 34 H 4.705308 2.636690 1.919508 2.479206 3.009012 35 H 4.634238 2.753524 2.157469 1.089601 2.153845 36 H 7.918682 5.584722 5.821917 4.936883 5.688575 37 H 8.707988 6.489851 6.815584 6.306850 7.009020 38 H 10.312041 8.254090 8.534793 8.253636 8.805208 39 H 9.001465 7.130648 6.869671 7.025292 7.144957 40 H 7.109775 4.979522 4.552074 4.566371 4.737739 41 H 4.532048 3.894882 2.722456 3.780313 3.654163 42 H 5.438541 6.153182 5.413634 6.115879 6.037337 43 H 4.437168 5.042143 4.676266 5.095443 5.453626 44 H 2.639065 1.086283 2.183298 2.663830 4.134527 45 H 3.272352 1.087347 2.157234 2.846548 4.213216 46 H 6.183941 4.175126 2.772160 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818477 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722688 10.257943 6.734673 27 C 4.828072 7.187823 6.530111 10.533954 7.362846 28 C 6.071541 8.466844 7.874734 11.876802 8.739049 29 C 6.522949 8.911685 8.507785 12.898495 9.517753 30 C 5.829227 8.135198 7.910536 12.682027 9.047037 31 C 4.500166 6.782137 6.560226 11.426206 7.714653 32 H 7.059455 8.501927 7.733291 10.105410 8.039384 33 H 5.474016 7.182315 7.017435 11.440161 8.010604 34 H 2.469947 4.213731 3.203080 7.088033 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032718 2.677066 4.580232 2.144417 41 H 4.847867 7.102471 6.268461 9.800987 6.920225 42 H 7.580138 9.971447 9.579791 13.920796 10.586202 43 H 6.474692 8.684832 8.601673 13.554860 9.808987 44 H 3.044557 4.662519 4.599555 9.535223 5.743954 45 H 2.631900 3.929980 3.455318 7.854209 4.314595 46 H 2.745155 4.782293 4.140397 8.473118 5.014342 47 H 2.699076 4.526461 4.395804 9.382351 5.560914 48 H 3.427887 5.713590 5.374942 10.150536 6.475029 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015499 9.053784 8.999348 7.884727 6.674155 27 C 8.706513 9.618793 9.369060 8.138625 7.046376 28 C 10.083504 11.000272 10.732589 9.483808 8.412462 29 C 10.820364 11.833879 11.693964 10.504733 9.356096 30 C 10.279678 11.387053 11.407482 10.316219 9.085434 31 C 8.923709 10.050478 10.126338 9.084721 7.825780 32 H 8.967057 9.530755 9.244695 8.346235 7.705356 33 H 8.978126 10.028439 10.214531 9.380136 8.252390 34 H 5.149010 6.027423 5.843901 4.703082 3.517487 35 H 6.802509 8.064229 8.377822 7.511466 6.139642 36 H 2.909786 4.235109 5.267328 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286219 9.086845 8.704991 7.418138 6.423307 42 H 11.894918 12.899771 12.734087 11.525448 10.396531 43 H 10.990619 12.148203 12.253388 11.212080 9.951460 44 H 6.708052 7.877732 8.206507 7.445267 6.197445 45 H 5.310729 6.356155 6.568069 5.796472 4.630720 46 H 6.362610 7.338380 7.212621 6.061806 4.842095 47 H 6.749156 7.894668 8.044854 7.085369 5.784781 48 H 7.780641 8.868290 8.852744 7.736773 6.467229 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138027 5.136995 5.711901 6.258420 6.254035 33 H 3.394609 4.308548 4.738297 4.449527 3.558689 34 H 3.181728 3.591588 4.973238 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234984 8.256506 9.528798 9.938567 9.113651 37 H 8.326347 9.154238 10.513607 11.135869 10.472994 38 H 10.034458 10.646296 12.028686 12.830237 12.335274 39 H 8.100610 8.172242 9.469098 10.584150 10.535683 40 H 5.845237 6.097171 7.445377 8.444289 8.269834 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899035 4.197838 5.176411 5.237203 4.263608 45 H 3.443740 4.433331 5.668829 6.124741 5.451743 46 H 3.360043 3.611666 4.716544 5.485217 5.324336 47 H 3.995924 4.610996 5.522543 5.912966 5.448128 48 H 2.664142 3.038842 3.795238 4.214881 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716718 0.000000 33 H 2.932529 4.152789 0.000000 34 H 4.416178 5.389058 5.246796 0.000000 35 H 2.804369 7.004376 4.399138 3.488491 0.000000 36 H 7.763778 9.349412 8.016278 5.250121 5.199814 37 H 9.098929 9.416156 9.050810 5.696622 6.828913 38 H 10.984147 10.352309 10.832858 7.057468 8.936650 39 H 9.376957 8.350188 9.752555 4.963610 8.038001 40 H 7.066939 7.169688 7.724415 2.690498 5.584986 41 H 3.358331 5.064352 5.007906 3.154417 4.414021 42 H 3.376739 6.941900 5.223306 6.904351 5.947249 43 H 2.129389 6.932681 3.785525 6.532424 4.530593 44 H 2.972101 5.153432 2.541031 3.533784 2.451125 45 H 4.130979 4.682548 3.704988 2.395652 3.255617 46 H 4.353293 7.438524 6.392375 2.552609 3.054035 47 H 4.500944 8.579555 6.691697 3.836884 2.508507 48 H 3.199558 7.594911 5.775288 3.652355 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175726 8.844704 10.138043 7.347790 5.422098 42 H 10.993773 12.213870 13.900903 11.566147 9.465805 43 H 9.610533 11.099382 13.062751 11.485291 9.182103 44 H 5.522508 6.719725 8.685232 7.982756 5.776838 45 H 4.826573 5.503575 7.206818 6.318130 4.271892 46 H 5.799914 6.801972 8.358391 6.287462 3.971030 47 H 5.429638 6.936453 8.818258 7.500070 5.133458 48 H 6.718182 8.072322 9.856946 7.990578 5.625223 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246667 4.715721 0.000000 45 H 4.478371 7.181624 6.118492 1.767061 0.000000 46 H 3.371371 6.436872 6.187921 4.651679 4.332074 47 H 4.720074 6.816394 6.074734 4.766619 4.906490 48 H 3.315711 5.103961 4.705253 4.427658 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630970630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232445799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000015 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2440 514. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1364 31. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000159 0.000005767 0.000002249 2 9 0.000002941 0.000004336 0.000002027 3 9 -0.000002815 -0.000002482 -0.000001303 4 8 -0.000001111 -0.000001338 -0.000000649 5 7 0.000004917 -0.000001157 0.000000041 6 7 0.000004629 -0.000003786 -0.000000956 7 7 0.000007369 -0.000003065 -0.000000375 8 7 -0.000001470 0.000001314 0.000000268 9 7 -0.000003680 -0.000007509 -0.000003369 10 6 0.000006367 -0.000004933 -0.000001010 11 6 0.000006482 -0.000000988 0.000000430 12 6 0.000003236 0.000000605 0.000000618 13 6 0.000000241 0.000000716 0.000000284 14 6 -0.000001168 0.000003230 0.000001135 15 6 -0.000004124 0.000003442 0.000000845 16 6 -0.000000932 0.000003228 0.000001122 17 6 -0.000000320 0.000004122 0.000001567 18 6 -0.000001080 0.000001742 0.000000559 19 6 -0.000003213 -0.000005973 -0.000002673 20 6 -0.000001627 -0.000000241 -0.000000251 21 6 -0.000000882 -0.000000005 -0.000000104 22 6 -0.000001395 -0.000001877 -0.000000892 23 6 -0.000002680 -0.000004018 -0.000001911 24 6 -0.000003464 -0.000004258 -0.000002053 25 6 -0.000002932 -0.000002377 -0.000001275 26 6 0.000000189 0.000000835 0.000000320 27 6 -0.000001344 -0.000000876 -0.000000462 28 6 -0.000001331 -0.000000843 -0.000000432 29 6 -0.000000111 0.000001039 0.000000355 30 6 0.000001324 0.000002785 0.000001247 31 6 0.000001444 0.000002631 0.000001234 32 1 0.000006720 -0.000006785 -0.000001848 33 1 0.000006982 0.000000888 0.000001190 34 1 -0.000001343 -0.000001201 -0.000000629 35 1 -0.000000110 0.000004814 0.000001860 36 1 0.000000138 0.000004939 0.000001947 37 1 0.000000187 0.000001614 0.000000648 38 1 -0.000000774 -0.000001699 -0.000000738 39 1 -0.000004493 -0.000005905 -0.000002823 40 1 -0.000003561 -0.000002546 -0.000001419 41 1 -0.000002359 -0.000002303 -0.000001186 42 1 -0.000000210 0.000001039 0.000000351 43 1 0.000002442 0.000004193 0.000001916 44 1 0.000004112 0.000002390 0.000001415 45 1 0.000003177 0.000000076 0.000000412 46 1 -0.000005131 0.000001777 0.000000081 47 1 -0.000005079 0.000005109 0.000001377 48 1 -0.000004316 0.000003536 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007509 RMS 0.000002833 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 0.000000020 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= -3.46D-11 DEPred=-4.60D-11 R= 7.51D-01 Trust test= 7.51D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00235 0.00307 0.00353 0.00694 Eigenvalues --- 0.00842 0.01136 0.01353 0.01687 0.01764 Eigenvalues --- 0.01829 0.01893 0.01946 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02289 Eigenvalues --- 0.02299 0.02313 0.02318 0.02330 0.02557 Eigenvalues --- 0.02604 0.02679 0.03850 0.04712 0.04829 Eigenvalues --- 0.04967 0.05123 0.05379 0.05458 0.05594 Eigenvalues --- 0.05697 0.05955 0.05982 0.06557 0.06977 Eigenvalues --- 0.07566 0.08342 0.08491 0.09609 0.12761 Eigenvalues --- 0.14896 0.15574 0.15830 0.15897 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16022 0.16084 0.16168 0.16466 0.17109 Eigenvalues --- 0.19207 0.19493 0.20740 0.22055 0.22253 Eigenvalues --- 0.22837 0.22906 0.23114 0.23626 0.24038 Eigenvalues --- 0.24261 0.24650 0.24958 0.25002 0.25074 Eigenvalues --- 0.25224 0.25748 0.25872 0.26416 0.26427 Eigenvalues --- 0.29592 0.30043 0.30511 0.31321 0.32556 Eigenvalues --- 0.33687 0.34142 0.34825 0.34951 0.35000 Eigenvalues --- 0.35066 0.35119 0.35362 0.35849 0.35950 Eigenvalues --- 0.35989 0.35998 0.36036 0.36080 0.36182 Eigenvalues --- 0.36411 0.36492 0.36623 0.37238 0.38546 Eigenvalues --- 0.39199 0.40228 0.41328 0.42355 0.42923 Eigenvalues --- 0.43185 0.43824 0.46107 0.46240 0.46897 Eigenvalues --- 0.47145 0.47385 0.47630 0.47965 0.48314 Eigenvalues --- 0.48844 0.49498 0.50558 0.52178 0.52772 Eigenvalues --- 0.53539 0.53847 0.54555 0.55831 0.60198 Eigenvalues --- 0.63645 0.67390 1.28949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.82638068D-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: 0.85122 0.14878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 -0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 -0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 -0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 -0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 -0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 -0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 -0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 -0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 -0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 0.00000 2.60860 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 -0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 -0.00000 0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 -0.00000 0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 -0.00000 0.00000 -0.00000 1.78482 A7 1.78533 -0.00000 -0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 -0.00000 0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 -0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 -0.00000 0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 0.00000 1.88565 A18 1.93280 0.00000 -0.00000 0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 -0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 -0.00000 0.00000 1.91355 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 -0.00000 0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 0.00000 1.91477 A27 1.94188 -0.00000 -0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 -0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 -0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 -0.00000 0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 -0.00000 0.00000 -0.00000 1.89409 A39 1.98588 0.00000 -0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 -0.00000 0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 -0.00000 0.00000 2.14626 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 -0.00000 0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 -0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 0.00000 -0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 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2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 -0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 -0.00000 0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 -0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 -0.00000 0.00000 2.05770 A83 2.15150 -0.00000 -0.00000 0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 A85 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 -0.00000 0.00000 -0.00000 -3.12104 D5 1.24438 0.00000 -0.00000 -0.00000 -0.00000 1.24438 D6 -0.85039 -0.00000 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-0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 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 0.000005 0.000004 NO Predicted change in Energy=-1.538748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103276 6.707130 2 9 0 -1.697539 11.031076 3.033328 3 9 0 2.321366 9.169075 -0.074003 4 8 0 1.177218 8.315196 4.492721 5 7 0 1.079593 11.286782 4.980639 6 7 0 2.365606 11.070315 5.324548 7 7 0 2.158126 13.025399 4.211691 8 7 0 -0.480596 7.326325 6.511785 9 7 0 3.577263 4.015167 12.028421 10 6 0 2.968220 12.140232 4.843163 11 6 0 0.976821 12.448666 4.315894 12 6 0 0.046935 10.313845 5.240964 13 6 0 0.063463 9.133604 4.239662 14 6 0 -1.258229 8.319403 4.395989 15 6 0 -1.262765 7.089754 3.487165 16 6 0 -1.428026 7.895493 5.824427 17 6 0 -2.170557 7.374855 8.072372 18 6 0 -0.877252 7.027810 7.795489 19 6 0 2.820839 4.525237 11.312941 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209561 6.270283 10.078504 22 6 0 0.686216 5.659416 10.933963 23 6 0 1.889849 5.153204 10.432468 24 6 0 2.181558 5.265176 9.070343 25 6 0 1.275846 5.875787 8.223210 26 6 0 0.192923 9.629565 2.812041 27 6 0 1.221432 9.171281 1.995195 28 6 0 1.317935 9.627575 0.693812 29 6 0 0.424515 10.533191 0.153492 30 6 0 -0.603795 11.000371 0.960245 31 6 0 -0.697581 10.542478 2.259119 32 1 0 4.028988 12.289531 4.958774 33 1 0 0.036847 12.824726 3.947821 34 1 0 0.991240 7.853607 5.328400 35 1 0 -2.085156 8.975314 4.125430 36 1 0 -2.727373 7.232261 8.982115 37 1 0 -1.127926 6.671705 10.482407 38 1 0 0.464194 5.577236 11.987847 39 1 0 3.110990 4.872938 8.683943 40 1 0 1.495160 5.957237 7.169214 41 1 0 1.937574 8.464192 2.381879 42 1 0 0.535069 10.864583 -0.868050 43 1 0 -1.328197 11.713696 0.596330 44 1 0 -0.907531 10.831558 5.209669 45 1 0 0.199276 9.921140 6.243410 46 1 0 -0.412468 6.452167 3.721730 47 1 0 -2.178395 6.518456 3.627673 48 1 0 -1.197903 7.387587 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849854 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646904 4.215455 4.784679 0.000000 5 N 5.382715 3.401452 5.619261 3.012958 0.000000 6 N 6.202356 4.664802 5.723724 3.113660 1.348688 7 N 7.487711 4.498002 5.767586 4.819457 2.185704 8 N 2.551095 5.225494 7.390488 2.793355 4.523695 9 N 9.328336 12.568143 13.213958 9.002068 10.430051 10 C 7.364667 5.125918 5.781411 4.238088 2.077062 11 C 6.296873 3.287361 5.642226 4.142101 1.342544 12 C 3.966891 2.903664 5.893421 2.414955 1.442483 13 C 3.993459 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752942 3.991117 5.463651 2.909703 5.033106 16 C 1.731130 4.206513 7.104324 2.955822 4.301276 17 C 1.711847 6.243689 9.474176 4.990565 5.951929 18 C 2.538372 6.275125 8.760427 4.097131 5.467309 19 C 8.171537 11.458345 12.307607 7.973749 9.425946 20 C 3.975418 7.546994 9.488118 4.770625 6.242812 21 C 4.688142 8.632133 10.857347 6.107847 7.267421 22 C 6.059573 9.846677 11.669050 6.984543 8.201466 23 C 6.748998 10.107720 11.256081 6.766582 8.246195 24 C 6.283996 9.205354 9.943793 5.591595 7.362047 25 C 4.971912 7.896385 8.987914 4.458362 6.311232 26 C 5.204206 2.363694 3.615463 2.349699 2.869733 27 C 6.352236 3.613441 2.343382 2.640544 3.661740 28 C 7.503112 4.066477 1.344111 4.021673 4.602897 29 C 7.741097 3.611712 2.347469 4.931022 4.929339 30 C 6.834070 2.344119 3.602761 4.781272 4.367997 31 C 5.531435 1.355745 4.055088 3.669419 3.334518 32 H 8.284256 6.171238 6.162959 4.913770 3.115271 33 H 6.208577 2.657362 5.895582 4.683292 2.125866 34 H 4.138296 4.753230 5.717136 0.972631 3.451874 35 H 2.844977 2.359892 6.090174 3.348693 4.011223 36 H 2.442323 7.132995 10.547715 6.047581 6.851565 37 H 4.410409 8.649703 11.382981 6.625035 7.512758 38 H 6.752954 10.705180 12.721581 8.011351 9.059724 39 H 7.106797 9.642306 9.786823 5.758033 7.679741 40 H 4.915242 7.283043 7.966348 3.581155 5.776383 41 H 6.501207 4.497481 2.583701 2.248555 3.931502 42 H 8.765043 4.498112 2.587686 5.970729 5.889137 43 H 7.270204 2.557605 4.499306 5.745326 5.020148 44 H 3.696803 2.323872 6.411460 3.345485 2.051426 45 H 3.625124 3.890307 6.706606 2.569112 2.057796 46 H 4.223707 4.805383 5.409531 2.567568 5.213885 47 H 3.538253 4.576921 6.401252 3.903425 5.931437 48 H 4.648439 3.724793 4.678697 3.272051 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850552 6.688253 0.000000 9 N 9.807402 12.012473 7.606790 0.000000 10 C 1.318938 1.355924 6.152424 10.863496 0.000000 11 C 2.201354 1.318696 5.760589 11.720464 2.082982 12 C 2.440383 3.587346 3.289157 9.909901 3.468117 13 C 3.198075 4.419780 2.953777 9.960419 4.223935 14 C 4.643481 5.818234 2.463231 10.008118 5.715030 15 C 5.690862 6.889072 3.133063 10.287468 6.726610 16 C 4.972023 6.463539 1.301552 8.865629 6.189318 17 C 6.464034 8.097592 2.300816 7.744370 7.716452 18 C 5.741387 7.617625 1.376351 6.843714 7.045618 19 C 8.882912 11.095931 6.465034 1.159422 9.993392 20 C 6.221087 8.289314 2.455748 5.377766 7.516410 21 C 7.229930 9.255108 3.729634 4.819519 8.483123 22 C 7.972686 10.080336 4.867822 3.501363 9.181849 23 C 7.831309 10.037006 5.070820 2.586418 9.012312 24 C 6.911186 9.155769 4.228666 3.501534 8.108901 25 C 6.047557 8.245463 2.849233 4.820586 7.316564 26 C 3.620635 4.165661 4.409835 11.310034 4.258071 27 C 4.000007 4.543619 5.167238 11.523935 4.469548 28 C 4.962139 4.962520 6.509937 12.848231 5.123865 29 C 5.549429 5.068086 7.178517 13.908213 5.571897 30 C 5.279145 4.722377 6.658332 13.739681 5.397743 31 C 4.365613 4.258227 5.336280 12.502773 4.761113 32 H 2.094545 2.144705 6.883430 10.892616 1.077444 33 H 3.224353 2.147027 6.088848 12.467516 3.140560 34 H 3.498014 5.418126 1.960798 8.143182 4.745424 35 H 5.063220 5.866522 3.314885 10.914362 6.005702 36 H 7.351659 8.954636 3.340567 7.705719 8.582475 37 H 7.626011 9.512594 4.075954 5.620156 8.859135 38 H 8.842446 10.900145 5.825736 3.483232 10.019460 39 H 7.088625 9.347278 4.861776 3.484066 8.221041 40 H 5.504910 7.690603 2.492033 5.631934 6.768296 41 H 3.954035 4.919499 4.919189 10.748869 4.542402 42 H 6.460763 5.753886 8.246988 14.916045 6.337623 43 H 6.034415 5.190939 7.413505 14.629545 6.056131 44 H 3.283844 3.899635 3.763567 10.633529 4.107116 45 H 2.618758 4.195402 2.695796 8.930714 3.814722 46 H 5.622634 7.074984 2.924585 9.531948 6.711240 47 H 6.651823 7.841352 3.442859 10.486497 7.718123 48 H 5.879544 6.795511 4.132777 11.228141 6.760833 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439428 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866897 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892122 2.503785 1.499654 2.477765 17 C 7.054124 4.644545 4.772180 3.903882 4.682894 18 C 6.703048 4.263537 4.238304 3.656495 4.325981 19 C 10.730321 8.835804 8.880959 8.881368 9.192134 20 C 7.544460 5.242676 5.249703 4.912691 5.438174 21 C 8.531565 6.310149 6.508857 6.131033 6.725067 22 C 9.485632 7.381235 7.567791 7.321304 7.829380 23 C 9.563988 7.548527 7.584861 7.508281 7.869335 24 C 8.698201 6.686540 6.541142 6.558202 6.809135 25 C 7.652403 5.486381 5.286955 5.200039 5.508937 26 C 3.289893 2.527690 1.516852 2.516199 3.004240 27 C 4.023274 3.635920 2.525856 3.555029 3.567907 28 C 4.603737 4.771059 3.793516 4.696174 4.572020 29 C 4.615158 5.106178 4.334281 5.072600 5.081097 30 C 3.981995 4.383985 3.832053 4.406837 4.702392 31 C 3.266114 3.081879 2.546893 3.134103 3.707942 32 H 3.123195 4.454180 5.118827 6.635760 7.563463 33 H 1.077242 2.824330 3.702737 4.709141 5.898398 34 H 4.705310 2.636689 1.919508 2.479206 3.009012 35 H 4.634238 2.753524 2.157469 1.089601 2.153845 36 H 7.918684 5.584725 5.821918 4.936883 5.688573 37 H 8.707992 6.489855 6.815586 6.306851 7.009020 38 H 10.312042 8.254090 8.534794 8.253637 8.805209 39 H 9.001454 7.130638 6.869667 7.025292 7.144964 40 H 7.109765 4.979512 4.552069 4.566372 4.737745 41 H 4.532052 3.894882 2.722456 3.780313 3.654163 42 H 5.438542 6.153182 5.413634 6.115879 6.037337 43 H 4.437167 5.042142 4.676266 5.095443 5.453627 44 H 2.639064 1.086283 2.183298 2.663829 4.134526 45 H 3.272351 1.087347 2.157234 2.846549 4.213217 46 H 6.183943 4.175126 2.772160 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088348 48 H 5.818479 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191997 5.722688 10.257943 6.734673 27 C 4.828072 7.187824 6.530111 10.533955 7.362847 28 C 6.071541 8.466845 7.874734 11.876804 8.739050 29 C 6.522949 8.911686 8.507786 12.898495 9.517754 30 C 5.829227 8.135198 7.910536 12.682026 9.047037 31 C 4.500166 6.782138 6.560226 11.426205 7.714653 32 H 7.059457 8.501935 7.733296 10.105411 8.039388 33 H 5.474015 7.182314 7.017433 11.440153 8.010600 34 H 2.469948 4.213733 3.203082 7.088033 3.802410 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718413 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396648 39 H 6.157543 5.876083 4.619404 2.667717 3.397234 40 H 3.756368 4.032718 2.677066 4.580232 2.144417 41 H 4.847868 7.102472 6.268462 9.800989 6.920226 42 H 7.580138 9.971447 9.579791 13.920797 10.586203 43 H 6.474692 8.684832 8.601673 13.554859 9.808986 44 H 3.044556 4.662520 4.599552 9.535216 5.743949 45 H 2.631901 3.929984 3.455318 7.854203 4.314592 46 H 2.745155 4.782291 4.140398 8.473123 5.014345 47 H 2.699076 4.526459 4.395805 9.382356 5.560917 48 H 3.427887 5.713589 5.374943 10.150540 6.475031 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015500 9.053785 8.999348 7.884725 6.674153 27 C 8.706516 9.618795 9.369061 8.138625 7.046376 28 C 10.083506 11.000275 10.732591 9.483809 8.412462 29 C 10.820365 11.833880 11.693965 10.504733 9.356096 30 C 10.279679 11.387053 11.407481 10.316217 9.085432 31 C 8.923709 10.050478 10.126337 9.084719 7.825778 32 H 8.967067 9.530763 9.244697 8.346230 7.705352 33 H 8.978124 10.028436 10.214524 9.380128 8.252383 34 H 5.149012 6.027425 5.843902 4.703081 3.517485 35 H 6.802509 8.064229 8.377822 7.511466 6.139642 36 H 2.909785 4.235109 5.267328 5.289123 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286222 9.086848 8.704993 7.418139 6.423307 42 H 11.894920 12.899772 12.734088 11.525447 10.396531 43 H 10.990619 12.148202 12.253387 11.212077 9.951458 44 H 6.708050 7.877729 8.206501 7.445259 6.197437 45 H 5.310730 6.356154 6.568063 5.796463 4.630712 46 H 6.362612 7.338383 7.212626 6.061813 4.842101 47 H 6.749157 7.894670 8.044859 7.085376 5.784787 48 H 7.780642 8.868291 8.852747 7.736777 6.467233 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138022 5.136989 5.711893 6.258410 6.254027 33 H 3.394615 4.308556 4.738306 4.449535 3.558695 34 H 3.181728 3.591588 4.973238 5.854999 5.614894 35 H 2.709738 3.938253 4.876728 4.949922 4.039020 36 H 7.234985 8.256507 9.528799 9.938568 9.113651 37 H 8.326349 9.154241 10.513610 11.135872 10.472996 38 H 10.034459 10.646299 12.028689 12.830239 12.335275 39 H 8.100607 8.172241 9.469097 10.584149 10.535681 40 H 5.845234 6.097169 7.445375 8.444287 8.269831 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899035 4.197839 5.176412 5.237204 4.263609 45 H 3.443740 4.433331 5.668828 6.124740 5.451742 46 H 3.360043 3.611666 4.716545 5.485218 5.324337 47 H 3.995924 4.610997 5.522543 5.912966 5.448128 48 H 2.664142 3.038842 3.795238 4.214882 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716712 0.000000 33 H 2.932534 4.152789 0.000000 34 H 4.416178 5.389060 5.246798 0.000000 35 H 2.804369 7.004375 4.399138 3.488491 0.000000 36 H 7.763779 9.349422 8.016276 5.250123 5.199813 37 H 9.098931 9.416171 9.050811 5.696626 6.828913 38 H 10.984148 10.352321 10.832855 7.057470 8.936650 39 H 9.376953 8.350177 9.752545 4.963607 8.038001 40 H 7.066935 7.169678 7.724406 2.690493 5.584986 41 H 3.358331 5.064348 5.007914 3.154418 4.414021 42 H 3.376739 6.941889 5.223314 6.904351 5.947249 43 H 2.129389 6.932672 3.785529 6.532424 4.530593 44 H 2.972102 5.153432 2.541029 3.533782 2.451125 45 H 4.130979 4.682549 3.704986 2.395650 3.255619 46 H 4.353293 7.438524 6.392379 2.552610 3.054035 47 H 4.500944 8.579554 6.691699 3.836885 2.508507 48 H 3.199559 7.594908 5.775292 3.652355 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263478 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768866 4.285825 4.942320 2.465971 0.000000 41 H 8.175727 8.844708 10.138047 7.347790 5.422097 42 H 10.993773 12.213872 13.900905 11.566147 9.465803 43 H 9.610533 11.099383 13.062752 11.485288 9.182100 44 H 5.522509 6.719726 8.685230 7.982746 5.776828 45 H 4.826578 5.503580 7.206819 6.318118 4.271879 46 H 5.799912 6.801972 8.358393 6.287470 3.971038 47 H 5.429636 6.936451 8.818259 7.500079 5.133467 48 H 6.718181 8.072322 9.856947 7.990584 5.625228 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246668 4.715721 0.000000 45 H 4.478370 7.181623 6.118492 1.767061 0.000000 46 H 3.371371 6.436873 6.187922 4.651678 4.332075 47 H 4.720074 6.816395 6.074734 4.766619 4.906491 48 H 3.315711 5.103962 4.705254 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631424204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232899365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2892. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000137 0.000005782 0.000002255 2 9 0.000002931 0.000004338 0.000002024 3 9 -0.000002807 -0.000002485 -0.000001303 4 8 -0.000001090 -0.000001362 -0.000000647 5 7 0.000004797 -0.000001314 0.000000073 6 7 0.000004621 -0.000003740 -0.000000876 7 7 0.000007523 -0.000003114 -0.000000352 8 7 -0.000001470 0.000001277 0.000000304 9 7 -0.000003635 -0.000007557 -0.000003331 10 6 0.000006340 -0.000004788 -0.000001101 11 6 0.000006544 -0.000000992 0.000000411 12 6 0.000003206 0.000000604 0.000000613 13 6 0.000000245 0.000000790 0.000000312 14 6 -0.000001152 0.000003218 0.000001123 15 6 -0.000004118 0.000003429 0.000000840 16 6 -0.000000935 0.000003222 0.000001143 17 6 -0.000000263 0.000004125 0.000001561 18 6 -0.000001112 0.000001748 0.000000555 19 6 -0.000003373 -0.000005851 -0.000002825 20 6 -0.000001633 -0.000000225 -0.000000285 21 6 -0.000000851 -0.000000013 -0.000000068 22 6 -0.000001291 -0.000001906 -0.000000919 23 6 -0.000002656 -0.000004046 -0.000001837 24 6 -0.000003494 -0.000004280 -0.000001969 25 6 -0.000002918 -0.000002397 -0.000001274 26 6 0.000000144 0.000000861 0.000000335 27 6 -0.000001323 -0.000000877 -0.000000480 28 6 -0.000001387 -0.000000783 -0.000000470 29 6 -0.000000102 0.000001017 0.000000375 30 6 0.000001352 0.000002753 0.000001253 31 6 0.000001475 0.000002629 0.000001205 32 1 0.000006673 -0.000006794 -0.000001842 33 1 0.000006950 0.000000892 0.000001157 34 1 -0.000001346 -0.000001199 -0.000000629 35 1 -0.000000120 0.000004818 0.000001860 36 1 0.000000145 0.000004945 0.000001939 37 1 0.000000178 0.000001635 0.000000649 38 1 -0.000000774 -0.000001680 -0.000000768 39 1 -0.000004510 -0.000005914 -0.000002836 40 1 -0.000003570 -0.000002556 -0.000001424 41 1 -0.000002339 -0.000002313 -0.000001178 42 1 -0.000000214 0.000001030 0.000000373 43 1 0.000002436 0.000004190 0.000001911 44 1 0.000004139 0.000002376 0.000001419 45 1 0.000003183 0.000000078 0.000000402 46 1 -0.000005139 0.000001784 0.000000081 47 1 -0.000005081 0.000005109 0.000001378 48 1 -0.000004316 0.000003535 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007557 RMS 0.000002834 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 0.000000026 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 DE= 1.50D-11 DEPred=-1.54D-12 R=-9.75D+00 Trust test=-9.75D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00229 0.00290 0.00348 0.00690 Eigenvalues --- 0.00843 0.01132 0.01349 0.01686 0.01760 Eigenvalues --- 0.01826 0.01890 0.01946 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02288 Eigenvalues --- 0.02299 0.02313 0.02318 0.02330 0.02549 Eigenvalues --- 0.02602 0.02678 0.03828 0.04712 0.04828 Eigenvalues --- 0.04961 0.05122 0.05379 0.05456 0.05594 Eigenvalues --- 0.05697 0.05942 0.05980 0.06558 0.06931 Eigenvalues --- 0.07559 0.08305 0.08470 0.09609 0.12752 Eigenvalues --- 0.14874 0.15540 0.15805 0.15896 0.15986 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16022 0.16083 0.16168 0.16451 0.17110 Eigenvalues --- 0.19199 0.19492 0.20780 0.22054 0.22250 Eigenvalues --- 0.22820 0.22889 0.23110 0.23619 0.24041 Eigenvalues --- 0.24271 0.24648 0.24959 0.25000 0.25070 Eigenvalues --- 0.25228 0.25747 0.25865 0.26364 0.26426 Eigenvalues --- 0.29550 0.30041 0.30499 0.31311 0.32537 Eigenvalues --- 0.33679 0.34158 0.34816 0.34946 0.34999 Eigenvalues --- 0.35059 0.35116 0.35358 0.35847 0.35950 Eigenvalues --- 0.35989 0.35998 0.36036 0.36076 0.36179 Eigenvalues --- 0.36410 0.36492 0.36624 0.37239 0.38562 Eigenvalues --- 0.39187 0.40240 0.41310 0.42358 0.42922 Eigenvalues --- 0.43173 0.43821 0.46107 0.46239 0.46878 Eigenvalues --- 0.47097 0.47373 0.47626 0.47966 0.48308 Eigenvalues --- 0.48845 0.49488 0.50562 0.52173 0.52754 Eigenvalues --- 0.53518 0.53831 0.54555 0.55830 0.60185 Eigenvalues --- 0.63625 0.67459 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.56706590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08790229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.007449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103302 6.707140 2 9 0 -1.697553 11.031062 3.033310 3 9 0 2.321384 9.169079 -0.073990 4 8 0 1.177221 8.315215 4.492733 5 7 0 1.079576 11.286795 4.980645 6 7 0 2.365581 11.070341 5.324589 7 7 0 2.158119 13.025404 4.211693 8 7 0 -0.480595 7.326322 6.511783 9 7 0 3.577258 4.015128 12.028399 10 6 0 2.968202 12.140252 4.843201 11 6 0 0.976815 12.448667 4.315876 12 6 0 0.046917 10.313857 5.240960 13 6 0 0.063460 9.133612 4.239664 14 6 0 -1.258226 8.319400 4.395989 15 6 0 -1.262749 7.089748 3.487170 16 6 0 -1.428023 7.895496 5.824428 17 6 0 -2.170545 7.374881 8.072381 18 6 0 -0.877246 7.027819 7.795491 19 6 0 2.820836 4.525208 11.312924 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209537 6.270316 10.078509 22 6 0 0.686238 5.659439 10.933963 23 6 0 1.889848 5.153185 10.432456 24 6 0 2.181538 5.265126 9.070324 25 6 0 1.275828 5.875747 8.223196 26 6 0 0.192923 9.629567 2.812041 27 6 0 1.221440 9.171287 1.995202 28 6 0 1.317945 9.627575 0.693817 29 6 0 0.424519 10.533179 0.153487 30 6 0 -0.603799 11.000355 0.960233 31 6 0 -0.697587 10.542468 2.259109 32 1 0 4.028967 12.289560 4.958837 33 1 0 0.036848 12.824715 3.947773 34 1 0 0.991241 7.853623 5.328409 35 1 0 -2.085158 8.975304 4.125424 36 1 0 -2.727357 7.232296 8.982129 37 1 0 -1.127883 6.671771 10.482420 38 1 0 0.464232 5.577284 11.987853 39 1 0 3.110952 4.872855 8.683915 40 1 0 1.495126 5.957173 7.169195 41 1 0 1.937587 8.464207 2.381893 42 1 0 0.535075 10.864567 -0.868056 43 1 0 -1.328206 11.713671 0.596310 44 1 0 -0.907551 10.831567 5.209652 45 1 0 0.199248 9.921156 6.243409 46 1 0 -0.412448 6.452169 3.721742 47 1 0 -2.178375 6.518443 3.627677 48 1 0 -1.197885 7.387577 2.442200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849845 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784679 0.000000 5 N 5.382689 3.401464 5.619265 3.012951 0.000000 6 N 6.202319 4.664822 5.723759 3.113664 1.348688 7 N 7.487688 4.498022 5.767580 4.819442 2.185704 8 N 2.551095 5.225501 7.390484 2.793355 4.523701 9 N 9.328335 12.568158 13.213942 9.002066 10.430072 10 C 7.364634 5.125942 5.781437 4.238083 2.077062 11 C 6.296856 3.287373 5.642206 4.142084 1.342544 12 C 3.966867 2.903666 5.893421 2.414954 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437372 3.822639 15 C 3.752957 3.991115 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955820 4.301271 17 C 1.711847 6.243686 9.474172 4.990556 5.951907 18 C 2.538372 6.275128 8.760421 4.097126 5.467302 19 C 8.171536 11.458359 12.307592 7.973747 9.425965 20 C 3.975418 7.547001 9.488110 4.770621 6.242814 21 C 4.688143 8.632133 10.857331 6.107832 7.267399 22 C 6.059574 9.846680 11.669032 6.984530 8.201454 23 C 6.748997 10.107732 11.256067 6.766579 8.246209 24 C 6.283994 9.205374 9.943787 5.591605 7.362085 25 C 4.971910 7.896404 8.987910 4.458373 6.311268 26 C 5.204200 2.363694 3.615463 2.349699 2.869739 27 C 6.352232 3.613441 2.343382 2.640544 3.661743 28 C 7.503110 4.066477 1.344111 4.021673 4.602904 29 C 7.741095 3.611711 2.347469 4.931022 4.929350 30 C 6.834066 2.344118 3.602760 4.781272 4.368010 31 C 5.531428 1.355745 4.055088 3.669419 3.334530 32 H 8.284219 6.171264 6.163002 4.913768 3.115271 33 H 6.208570 2.657363 5.895537 4.683270 2.125865 34 H 4.138288 4.753232 5.717134 0.972631 3.451871 35 H 2.844977 2.359892 6.090176 3.348693 4.011226 36 H 2.442323 7.132991 10.547711 6.047572 6.851538 37 H 4.410411 8.649692 11.382961 6.625011 7.512713 38 H 6.752956 10.705178 12.721559 8.011333 9.059698 39 H 7.106795 9.642333 9.786821 5.758053 7.679800 40 H 4.915238 7.283069 7.966353 3.581184 5.776444 41 H 6.501204 4.497481 2.583701 2.248555 3.931500 42 H 8.765042 4.498112 2.587686 5.970729 5.889148 43 H 7.270199 2.557605 4.499306 5.745326 5.020162 44 H 3.696785 2.323869 6.411455 3.345485 2.051427 45 H 3.625087 3.890306 6.706610 2.569114 2.057795 46 H 4.223721 4.805382 5.409531 2.567571 5.213884 47 H 3.538277 4.576919 6.401253 3.903426 5.931437 48 H 4.648453 3.724791 4.678698 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688256 0.000000 9 N 9.807408 12.012491 7.606788 0.000000 10 C 1.318938 1.355924 6.152422 10.863501 0.000000 11 C 2.201354 1.318696 5.760597 11.720491 2.082982 12 C 2.440382 3.587346 3.289168 9.909926 3.468117 13 C 3.198084 4.419776 2.953781 9.960424 4.223939 14 C 4.643485 5.818235 2.463229 10.008114 5.715033 15 C 5.690871 6.889070 3.133052 10.287446 6.726616 16 C 4.972013 6.463536 1.301552 8.865628 6.189310 17 C 6.463994 8.097571 2.300816 7.744369 7.716416 18 C 5.741365 7.617617 1.376351 6.843714 7.045599 19 C 8.882915 11.095946 6.465032 1.159422 9.993394 20 C 6.221071 8.289313 2.455748 5.377765 7.516396 21 C 7.229884 9.255082 3.729632 4.819519 8.483078 22 C 7.972648 10.080317 4.867820 3.501363 9.181812 23 C 7.831306 10.037016 5.070819 2.586418 9.012310 24 C 6.911217 9.155805 4.228666 3.501534 8.108931 25 C 6.047586 8.245496 2.849233 4.820586 7.316592 26 C 3.620659 4.165661 4.409836 11.310035 4.258090 27 C 4.000036 4.543613 5.167236 11.523927 4.469567 28 C 4.962174 4.962518 6.509934 12.848222 5.123894 29 C 5.549466 5.068096 7.178516 13.908210 5.571932 30 C 5.279179 4.722395 6.658334 13.739685 5.397778 31 C 4.365641 4.258241 5.336283 12.502780 4.761140 32 H 2.094546 2.144705 6.883424 10.892611 1.077444 33 H 3.224353 2.147027 6.088860 12.467551 3.140560 34 H 3.498014 5.418116 1.960797 8.143181 4.745418 35 H 5.063226 5.866528 3.314886 10.914362 6.005709 36 H 7.351612 8.954610 3.340567 7.705719 8.582432 37 H 7.625938 9.512544 4.075951 5.620156 8.859062 38 H 8.842391 10.900111 5.825734 3.483232 10.019404 39 H 7.088686 9.347337 4.861776 3.484065 8.221102 40 H 5.504975 7.690661 2.492034 5.631934 6.768358 41 H 3.954058 4.919484 4.919185 10.748856 4.542413 42 H 6.460802 5.753898 8.246987 14.916040 6.337661 43 H 6.034448 5.190964 7.413508 14.629552 6.056169 44 H 3.283842 3.899638 3.763586 10.633562 4.107116 45 H 2.618750 4.195402 2.695807 8.930746 3.814718 46 H 5.622640 7.074977 2.924572 9.531919 6.711241 47 H 6.651829 7.841352 3.442847 10.486469 7.718127 48 H 5.879559 6.795511 4.132768 11.228118 6.760844 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439420 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866891 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892119 2.503783 1.499654 2.477765 17 C 7.054113 4.644530 4.772173 3.903883 4.682901 18 C 6.703049 4.263538 4.238302 3.656494 4.325978 19 C 10.730345 8.835827 8.880964 8.881364 9.192114 20 C 7.544468 5.242685 5.249704 4.912689 5.438163 21 C 8.531552 6.310140 6.508848 6.131030 6.725063 22 C 9.485627 7.381234 7.567785 7.321300 7.829372 23 C 9.564008 7.548547 7.584864 7.508277 7.869317 24 C 8.698241 6.686578 6.541156 6.558199 6.809109 25 C 7.652440 5.486418 5.286970 5.200038 5.508913 26 C 3.289883 2.527691 1.516852 2.516200 3.004240 27 C 4.023256 3.635920 2.525856 3.555029 3.567908 28 C 4.603720 4.771059 3.793516 4.696175 4.572020 29 C 4.615150 5.106180 4.334281 5.072600 5.081095 30 C 3.981996 4.383987 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118833 6.635765 7.563472 33 H 1.077242 2.824330 3.702721 4.709137 5.898385 34 H 4.705301 2.636693 1.919509 2.479205 3.009009 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918670 5.584707 5.821910 4.936883 5.688582 37 H 8.707959 6.489827 6.815568 6.306847 7.009024 38 H 10.312026 8.254080 8.534783 8.253633 8.805204 39 H 9.001513 7.130691 6.869689 7.025290 7.144931 40 H 7.109822 4.979568 4.552097 4.566370 4.737711 41 H 4.532029 3.894881 2.722456 3.780314 3.654165 42 H 5.438535 6.153183 5.413634 6.115879 6.037336 43 H 4.437174 5.042144 4.676266 5.095442 5.453624 44 H 2.639069 1.086283 2.183298 2.663832 4.134528 45 H 3.272355 1.087347 2.157234 2.846544 4.213213 46 H 6.183934 4.175126 2.772160 2.157894 1.088367 47 H 6.752510 4.686126 3.498494 2.163429 1.088348 48 H 5.818472 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218343 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191992 5.722686 10.257944 6.734673 27 C 4.828071 7.187819 6.530107 10.533948 7.362842 28 C 6.071541 8.466841 7.874730 11.876795 8.739045 29 C 6.522948 8.911683 8.507783 12.898492 9.517751 30 C 5.829227 8.135195 7.910536 12.682029 9.047038 31 C 4.500166 6.782134 6.560226 11.426210 7.714655 32 H 7.059447 8.501892 7.733269 10.105403 8.039365 33 H 5.474018 7.182316 7.017443 11.440186 8.010617 34 H 2.469945 4.213724 3.203076 7.088031 3.802405 35 H 2.117646 4.259943 4.326793 9.774061 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718418 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032714 2.677065 4.580232 2.144417 41 H 4.847866 7.102467 6.268456 9.800977 6.920218 42 H 7.580137 9.971445 9.579788 13.920792 10.586200 43 H 6.474692 8.684830 8.601674 13.554865 9.808989 44 H 3.044561 4.662515 4.599563 9.535248 5.743969 45 H 2.631893 3.929959 3.455315 7.854232 4.314603 46 H 2.745155 4.782297 4.140392 8.473096 5.014331 47 H 2.699077 4.526472 4.395803 9.382330 5.560905 48 H 3.427887 5.713596 5.374939 10.150519 6.475021 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015491 9.053778 8.999349 7.884735 6.674163 27 C 8.706502 9.618782 9.369054 8.138626 7.046379 28 C 10.083493 11.000261 10.732583 9.483808 8.412463 29 C 10.820355 11.833871 11.693962 10.504736 9.356100 30 C 10.279673 11.387048 11.407484 10.316227 9.085441 31 C 8.923704 10.050474 10.126342 9.084732 7.825790 32 H 8.967009 9.530712 9.244684 8.346256 7.705376 33 H 8.978127 10.028446 10.214553 9.380171 8.252422 34 H 5.148998 6.027413 5.843900 4.703090 3.517496 35 H 6.802509 8.064229 8.377823 7.511467 6.139643 36 H 2.909789 4.235112 5.267327 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286205 9.086831 8.704982 7.418136 6.423307 42 H 11.894910 12.899762 12.734083 11.525449 10.396534 43 H 10.990615 12.148201 12.253392 11.212089 9.951470 44 H 6.708054 7.877741 8.206530 7.445302 6.197479 45 H 5.310718 6.356154 6.568089 5.796511 4.630758 46 H 6.362604 7.338370 7.212601 6.061779 4.842069 47 H 6.749158 7.894664 8.044837 7.085341 5.784754 48 H 7.780638 8.868282 8.852729 7.736752 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138047 5.137019 5.711935 6.258459 6.254071 33 H 3.394586 4.308518 4.738264 4.449498 3.558668 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234979 8.256502 9.528795 9.938564 9.113648 37 H 8.326332 9.154222 10.513591 11.135856 10.472982 38 H 10.034447 10.646281 12.028671 12.830226 12.335266 39 H 8.100624 8.172249 9.469102 10.584158 10.535697 40 H 5.845254 6.097183 7.445385 8.444299 8.269847 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899032 4.197835 5.176408 5.237199 4.263604 45 H 3.443741 4.433333 5.668831 6.124743 5.451744 46 H 3.360043 3.611667 4.716544 5.485217 5.324335 47 H 3.995923 4.610997 5.522543 5.912965 5.448126 48 H 2.664141 3.038842 3.795238 4.214880 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716745 0.000000 33 H 2.932512 4.152789 0.000000 34 H 4.416178 5.389054 5.246787 0.000000 35 H 2.804369 7.004383 4.399140 3.488491 0.000000 36 H 7.763775 9.349369 8.016278 5.250113 5.199815 37 H 9.098917 9.416083 9.050797 5.696604 6.828912 38 H 10.984140 10.352248 10.832857 7.057454 8.936650 39 H 9.376973 8.350238 9.752601 4.963625 8.038002 40 H 7.066956 7.169739 7.724459 2.690523 5.584987 41 H 3.358331 5.064369 5.007875 3.154415 4.414022 42 H 3.376739 6.941943 5.223277 6.904350 5.947250 43 H 2.129389 6.932719 3.785511 6.532424 4.530593 44 H 2.972098 5.153431 2.541036 3.533789 2.451126 45 H 4.130979 4.682542 3.704993 2.395657 3.255612 46 H 4.353292 7.438529 6.392363 2.552606 3.054035 47 H 4.500943 8.579561 6.691691 3.836881 2.508507 48 H 3.199556 7.594925 5.775273 3.652352 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263488 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768860 4.285824 4.942320 2.465972 0.000000 41 H 8.175721 8.844686 10.138026 7.347794 5.422107 42 H 10.993771 12.213856 13.900891 11.566154 9.465813 43 H 9.610530 11.099372 13.062746 11.485306 9.182118 44 H 5.522501 6.719712 8.685233 7.982801 5.776883 45 H 4.826549 5.503544 7.206808 6.318183 4.271948 46 H 5.799920 6.801974 8.358384 6.287428 3.970994 47 H 5.429652 6.936466 8.818260 7.500033 5.133418 48 H 6.718190 8.072325 9.856941 7.990552 5.625197 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478373 7.181626 6.118493 1.767061 0.000000 46 H 3.371373 6.436871 6.187919 4.651681 4.332073 47 H 4.720076 6.816393 6.074731 4.766621 4.906486 48 H 3.315713 5.103959 4.705250 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630570764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232045955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 461. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3443 3302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 461. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000106 0.000005760 0.000002249 2 9 0.000002952 0.000004337 0.000002013 3 9 -0.000002763 -0.000002510 -0.000001328 4 8 -0.000001040 -0.000001339 -0.000000715 5 7 0.000004892 -0.000001311 0.000000080 6 7 0.000004660 -0.000003797 -0.000000941 7 7 0.000007610 -0.000003108 -0.000000300 8 7 -0.000001507 0.000001300 0.000000349 9 7 -0.000003656 -0.000007530 -0.000003340 10 6 0.000006262 -0.000004742 -0.000001132 11 6 0.000006453 -0.000001009 0.000000455 12 6 0.000003176 0.000000577 0.000000614 13 6 0.000000201 0.000000758 0.000000327 14 6 -0.000001110 0.000003267 0.000001105 15 6 -0.000004134 0.000003420 0.000000834 16 6 -0.000000894 0.000003213 0.000001168 17 6 -0.000000233 0.000004070 0.000001539 18 6 -0.000001089 0.000001762 0.000000575 19 6 -0.000003217 -0.000005953 -0.000002699 20 6 -0.000001645 -0.000000228 -0.000000317 21 6 -0.000000868 -0.000000011 -0.000000104 22 6 -0.000001414 -0.000001878 -0.000000881 23 6 -0.000002695 -0.000004023 -0.000001862 24 6 -0.000003446 -0.000004252 -0.000002081 25 6 -0.000002973 -0.000002350 -0.000001287 26 6 0.000000123 0.000000872 0.000000377 27 6 -0.000001286 -0.000000899 -0.000000502 28 6 -0.000001476 -0.000000724 -0.000000440 29 6 -0.000000058 0.000000993 0.000000369 30 6 0.000001382 0.000002748 0.000001244 31 6 0.000001426 0.000002661 0.000001201 32 1 0.000006668 -0.000006809 -0.000001855 33 1 0.000006928 0.000000925 0.000001171 34 1 -0.000001370 -0.000001242 -0.000000578 35 1 -0.000000128 0.000004825 0.000001853 36 1 0.000000136 0.000004968 0.000001930 37 1 0.000000180 0.000001595 0.000000650 38 1 -0.000000780 -0.000001697 -0.000000751 39 1 -0.000004482 -0.000005902 -0.000002834 40 1 -0.000003547 -0.000002548 -0.000001404 41 1 -0.000002347 -0.000002325 -0.000001185 42 1 -0.000000224 0.000001033 0.000000384 43 1 0.000002438 0.000004194 0.000001915 44 1 0.000004140 0.000002377 0.000001403 45 1 0.000003178 0.000000106 0.000000406 46 1 -0.000005127 0.000001784 0.000000087 47 1 -0.000005076 0.000005105 0.000001377 48 1 -0.000004324 0.000003540 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007610 RMS 0.000002833 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 0.000000023 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= 7.32D-11 DEPred=-1.01D-11 R=-7.27D+00 Trust test=-7.27D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00177 0.00234 0.00308 0.00351 0.00691 Eigenvalues --- 0.00843 0.01136 0.01355 0.01687 0.01763 Eigenvalues --- 0.01829 0.01894 0.01947 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02289 Eigenvalues --- 0.02299 0.02313 0.02318 0.02330 0.02556 Eigenvalues --- 0.02603 0.02680 0.03846 0.04714 0.04828 Eigenvalues --- 0.04966 0.05122 0.05378 0.05459 0.05594 Eigenvalues --- 0.05697 0.05955 0.05981 0.06561 0.06965 Eigenvalues --- 0.07569 0.08329 0.08486 0.09607 0.12759 Eigenvalues --- 0.14887 0.15565 0.15830 0.15896 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16022 0.16084 0.16168 0.16464 0.17110 Eigenvalues --- 0.19206 0.19498 0.20759 0.22055 0.22250 Eigenvalues --- 0.22832 0.22898 0.23112 0.23622 0.24039 Eigenvalues --- 0.24261 0.24652 0.24959 0.25002 0.25068 Eigenvalues --- 0.25228 0.25748 0.25871 0.26413 0.26432 Eigenvalues --- 0.29583 0.30043 0.30518 0.31330 0.32540 Eigenvalues --- 0.33693 0.34142 0.34822 0.34950 0.34999 Eigenvalues --- 0.35064 0.35117 0.35358 0.35848 0.35950 Eigenvalues --- 0.35989 0.35998 0.36037 0.36077 0.36180 Eigenvalues --- 0.36409 0.36492 0.36625 0.37240 0.38553 Eigenvalues --- 0.39206 0.40247 0.41348 0.42351 0.42926 Eigenvalues --- 0.43185 0.43834 0.46106 0.46236 0.46900 Eigenvalues --- 0.47119 0.47371 0.47628 0.47967 0.48314 Eigenvalues --- 0.48844 0.49490 0.50569 0.52182 0.52743 Eigenvalues --- 0.53547 0.53860 0.54567 0.55830 0.60188 Eigenvalues --- 0.63642 0.67444 1.28940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.51636586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76900022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.174656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902637 8.103272 6.707129 2 9 0 -1.697537 11.031077 3.033330 3 9 0 2.321365 9.169074 -0.074003 4 8 0 1.177217 8.315193 4.492720 5 7 0 1.079596 11.286780 4.980639 6 7 0 2.365609 11.070311 5.324541 7 7 0 2.158127 13.025399 4.211691 8 7 0 -0.480596 7.326326 6.511786 9 7 0 3.577264 4.015173 12.028423 10 6 0 2.968222 12.140229 4.843157 11 6 0 0.976822 12.448667 4.315897 12 6 0 0.046937 10.313844 5.240964 13 6 0 0.063463 9.133603 4.239662 14 6 0 -1.258229 8.319403 4.395990 15 6 0 -1.262768 7.089755 3.487164 16 6 0 -1.428026 7.895492 5.824427 17 6 0 -2.170559 7.374851 8.072370 18 6 0 -0.877253 7.027808 7.795489 19 6 0 2.820840 4.525242 11.312943 20 6 0 0.069062 6.385241 8.712453 21 6 0 -0.209564 6.270279 10.078503 22 6 0 0.686214 5.659413 10.933963 23 6 0 1.889849 5.153207 10.432469 24 6 0 2.181561 5.265183 9.070345 25 6 0 1.275849 5.875793 8.223212 26 6 0 0.192924 9.629565 2.812042 27 6 0 1.221432 9.171280 1.995194 28 6 0 1.317935 9.627575 0.693812 29 6 0 0.424515 10.533192 0.153492 30 6 0 -0.603794 11.000373 0.960246 31 6 0 -0.697580 10.542479 2.259120 32 1 0 4.028991 12.289527 4.958764 33 1 0 0.036846 12.824729 3.947830 34 1 0 0.991239 7.853605 5.328399 35 1 0 -2.085156 8.975315 4.125432 36 1 0 -2.727376 7.232255 8.982113 37 1 0 -1.127931 6.671696 10.482405 38 1 0 0.464189 5.577230 11.987847 39 1 0 3.110996 4.872950 8.683946 40 1 0 1.495164 5.957246 7.169216 41 1 0 1.937573 8.464189 2.381877 42 1 0 0.535070 10.864585 -0.868049 43 1 0 -1.328195 11.713699 0.596332 44 1 0 -0.907529 10.831557 5.209670 45 1 0 0.199279 9.921138 6.243410 46 1 0 -0.412471 6.452167 3.721728 47 1 0 -2.178398 6.518458 3.627673 48 1 0 -1.197907 7.387589 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849857 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646905 4.215455 4.784679 0.000000 5 N 5.382720 3.401450 5.619260 3.012959 0.000000 6 N 6.202362 4.664799 5.723718 3.113660 1.348688 7 N 7.487715 4.498000 5.767588 4.819460 2.185705 8 N 2.551095 5.225494 7.390489 2.793354 4.523694 9 N 9.328336 12.568140 13.213959 9.002067 10.430047 10 C 7.364672 5.125915 5.781406 4.238089 2.077062 11 C 6.296876 3.287360 5.642229 4.142104 1.342544 12 C 3.966895 2.903664 5.893420 2.414955 1.442483 13 C 3.993460 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752940 3.991116 5.463652 2.909703 5.033106 16 C 1.731130 4.206513 7.104324 2.955822 4.301277 17 C 1.711847 6.243690 9.474176 4.990565 5.951932 18 C 2.538372 6.275125 8.760427 4.097131 5.467310 19 C 8.171537 11.458343 12.307607 7.973748 9.425943 20 C 3.975418 7.546993 9.488119 4.770625 6.242812 21 C 4.688142 8.632134 10.857348 6.107848 7.267423 22 C 6.059573 9.846677 11.669051 6.984544 8.201468 23 C 6.748998 10.107718 11.256081 6.766581 8.246192 24 C 6.283996 9.205351 9.943792 5.591593 7.362041 25 C 4.971913 7.896383 8.987913 4.458359 6.311227 26 C 5.204207 2.363694 3.615463 2.349699 2.869732 27 C 6.352236 3.613440 2.343382 2.640544 3.661740 28 C 7.503113 4.066477 1.344111 4.021673 4.602896 29 C 7.741098 3.611712 2.347469 4.931022 4.929337 30 C 6.834071 2.344119 3.602761 4.781272 4.367995 31 C 5.531436 1.355745 4.055088 3.669419 3.334516 32 H 8.284261 6.171234 6.162951 4.913771 3.115271 33 H 6.208579 2.657364 5.895590 4.683296 2.125866 34 H 4.138297 4.753230 5.717136 0.972631 3.451874 35 H 2.844977 2.359892 6.090175 3.348693 4.011222 36 H 2.442323 7.132996 10.547715 6.047582 6.851569 37 H 4.410409 8.649705 11.382983 6.625038 7.512764 38 H 6.752954 10.705180 12.721583 8.011352 9.059727 39 H 7.106797 9.642302 9.786821 5.758030 7.679732 40 H 4.915243 7.283040 7.966346 3.581150 5.776375 41 H 6.501207 4.497481 2.583700 2.248555 3.931502 42 H 8.765044 4.498112 2.587686 5.970729 5.889135 43 H 7.270205 2.557605 4.499306 5.745326 5.020146 44 H 3.696807 2.323872 6.411460 3.345485 2.051426 45 H 3.625129 3.890307 6.706606 2.569112 2.057796 46 H 4.223706 4.805383 5.409530 2.567568 5.213886 47 H 3.538249 4.576921 6.401253 3.903424 5.931437 48 H 4.648437 3.724792 4.678699 3.272051 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850553 6.688253 0.000000 9 N 9.807401 12.012469 7.606790 0.000000 10 C 1.318938 1.355924 6.152425 10.863494 0.000000 11 C 2.201354 1.318697 5.760587 11.720460 2.082982 12 C 2.440383 3.587347 3.289155 9.909897 3.468117 13 C 3.198073 4.419782 2.953777 9.960417 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690861 6.889073 3.133064 10.287472 6.726610 16 C 4.972025 6.463540 1.301552 8.865629 6.189320 17 C 6.464040 8.097595 2.300816 7.744370 7.716457 18 C 5.741390 7.617626 1.376351 6.843714 7.045621 19 C 8.882911 11.095928 6.465034 1.159422 9.993391 20 C 6.221089 8.289314 2.455748 5.377766 7.516412 21 C 7.229937 9.255112 3.729634 4.819518 8.483129 22 C 7.972691 10.080338 4.867822 3.501363 9.181854 23 C 7.831309 10.037005 5.070820 2.586418 9.012312 24 C 6.911181 9.155764 4.228666 3.501534 8.108896 25 C 6.047553 8.245458 2.849232 4.820586 7.316560 26 C 3.620631 4.165661 4.409835 11.310033 4.258068 27 C 4.000001 4.543621 5.167238 11.523934 4.469544 28 C 4.962133 4.962520 6.509937 12.848231 5.123860 29 C 5.549422 5.068085 7.178517 13.908212 5.571891 30 C 5.279139 4.722375 6.658332 13.739680 5.397737 31 C 4.365609 4.258226 5.336280 12.502771 4.761109 32 H 2.094545 2.144705 6.883431 10.892616 1.077444 33 H 3.224353 2.147027 6.088846 12.467511 3.140560 34 H 3.498015 5.418128 1.960797 8.143182 4.745426 35 H 5.063219 5.866521 3.314885 10.914362 6.005701 36 H 7.351667 8.954640 3.340567 7.705720 8.582482 37 H 7.626022 9.512601 4.075955 5.620155 8.859145 38 H 8.842453 10.900149 5.825736 3.483232 10.019467 39 H 7.088617 9.347269 4.861776 3.484066 8.221033 40 H 5.504901 7.690595 2.492032 5.631934 6.768288 41 H 3.954030 4.919501 4.919189 10.748869 4.542400 42 H 6.460757 5.753885 8.246988 14.916045 6.337616 43 H 6.034410 5.190936 7.413505 14.629543 6.056125 44 H 3.283844 3.899635 3.763565 10.633525 4.107116 45 H 2.618760 4.195402 2.695794 8.930710 3.814723 46 H 5.622632 7.074985 2.924588 9.531952 6.711239 47 H 6.651822 7.841352 3.442861 10.486500 7.718122 48 H 5.879542 6.795512 4.132778 11.228144 6.760831 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439430 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866898 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892122 2.503785 1.499654 2.477765 17 C 7.054126 4.644548 4.772181 3.903882 4.682892 18 C 6.703048 4.263537 4.238304 3.656495 4.325982 19 C 10.730317 8.835800 8.880958 8.881368 9.192137 20 C 7.544458 5.242675 5.249702 4.912691 5.438175 21 C 8.531566 6.310150 6.508858 6.131034 6.725068 22 C 9.485632 7.381235 7.567792 7.321304 7.829382 23 C 9.563985 7.548524 7.584860 7.508281 7.869338 24 C 8.698195 6.686535 6.541139 6.558202 6.809139 25 C 7.652398 5.486376 5.286953 5.200040 5.508940 26 C 3.289896 2.527690 1.516852 2.516199 3.004240 27 C 4.023277 3.635920 2.525856 3.555029 3.567908 28 C 4.603740 4.771058 3.793516 4.696174 4.572020 29 C 4.615160 5.106178 4.334281 5.072600 5.081097 30 C 3.981996 4.383984 3.832053 4.406837 4.702392 31 C 3.266114 3.081878 2.546893 3.134103 3.707941 32 H 3.123194 4.454180 5.118825 6.635759 7.563462 33 H 1.077242 2.824330 3.702740 4.709143 5.898401 34 H 4.705312 2.636689 1.919508 2.479206 3.009013 35 H 4.634237 2.753524 2.157469 1.089601 2.153844 36 H 7.918687 5.584729 5.821919 4.936882 5.688572 37 H 8.707997 6.489859 6.815589 6.306851 7.009020 38 H 10.312044 8.254092 8.534795 8.253637 8.805210 39 H 9.001446 7.130631 6.869663 7.025292 7.144968 40 H 7.109758 4.979504 4.552065 4.566372 4.737750 41 H 4.532056 3.894882 2.722456 3.780313 3.654163 42 H 5.438544 6.153181 5.413634 6.115879 6.037337 43 H 4.437166 5.042142 4.676266 5.095443 5.453627 44 H 2.639063 1.086283 2.183298 2.663829 4.134526 45 H 3.272350 1.087347 2.157235 2.846550 4.213218 46 H 6.183945 4.175127 2.772160 2.157894 1.088367 47 H 6.752514 4.686127 3.498494 2.163429 1.088348 48 H 5.818480 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191998 5.722688 10.257942 6.734673 27 C 4.828072 7.187824 6.530112 10.533955 7.362847 28 C 6.071542 8.466846 7.874735 11.876803 8.739050 29 C 6.522949 8.911686 8.507786 12.898494 9.517754 30 C 5.829227 8.135199 7.910536 12.682025 9.047037 31 C 4.500166 6.782139 6.560226 11.426203 7.714652 32 H 7.059459 8.501941 7.733300 10.105411 8.039391 33 H 5.474015 7.182314 7.017431 11.440148 8.010597 34 H 2.469948 4.213733 3.203082 7.088032 3.802410 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718413 2.721980 4.570542 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876083 4.619404 2.667717 3.397234 40 H 3.756368 4.032719 2.677066 4.580232 2.144417 41 H 4.847868 7.102473 6.268463 9.800989 6.920227 42 H 7.580138 9.971448 9.579791 13.920797 10.586203 43 H 6.474692 8.684833 8.601673 13.554857 9.808986 44 H 3.044555 4.662522 4.599552 9.535212 5.743948 45 H 2.631903 3.929988 3.455319 7.854199 4.314591 46 H 2.745156 4.782291 4.140400 8.473127 5.014348 47 H 2.699076 4.526456 4.395806 9.382359 5.560918 48 H 3.427887 5.713588 5.374943 10.150543 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015501 9.053786 8.999347 7.884723 6.674151 27 C 8.706517 9.618796 9.369061 8.138623 7.046375 28 C 10.083507 11.000276 10.732590 9.483808 8.412461 29 C 10.820366 11.833881 11.693964 10.504731 9.356094 30 C 10.279680 11.387053 11.407480 10.316215 9.085430 31 C 8.923710 10.050478 10.126336 9.084717 7.825776 32 H 8.967075 9.530770 9.244698 8.346227 7.705349 33 H 8.978123 10.028434 10.214520 9.380122 8.252377 34 H 5.149014 6.027426 5.843901 4.703079 3.517483 35 H 6.802509 8.064229 8.377822 7.511466 6.139641 36 H 2.909785 4.235109 5.267328 5.289123 4.294384 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286223 9.086850 8.704994 7.418138 6.423306 42 H 11.894921 12.899773 12.734088 11.525446 10.396530 43 H 10.990620 12.148203 12.253386 11.212075 9.951457 44 H 6.708051 7.877729 8.206498 7.445253 6.197432 45 H 5.310732 6.356154 6.568060 5.796457 4.630706 46 H 6.362613 7.338385 7.212630 6.061818 4.842106 47 H 6.749157 7.894671 8.044862 7.085381 5.784792 48 H 7.780643 8.868293 8.852750 7.736781 6.467237 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138018 5.136984 5.711885 6.258402 6.254020 33 H 3.394620 4.308563 4.738313 4.449542 3.558700 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234986 8.256508 9.528800 9.938568 9.113652 37 H 8.326351 9.154244 10.513612 11.135874 10.472998 38 H 10.034460 10.646300 12.028690 12.830240 12.335276 39 H 8.100604 8.172239 9.469095 10.584146 10.535678 40 H 5.845231 6.097167 7.445373 8.444285 8.269828 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899035 4.197839 5.176412 5.237203 4.263609 45 H 3.443740 4.433330 5.668828 6.124740 5.451742 46 H 3.360043 3.611666 4.716545 5.485218 5.324336 47 H 3.995924 4.610997 5.522544 5.912967 5.448128 48 H 2.664142 3.038842 3.795239 4.214882 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716706 0.000000 33 H 2.932539 4.152789 0.000000 34 H 4.416178 5.389061 5.246800 0.000000 35 H 2.804369 7.004373 4.399138 3.488492 0.000000 36 H 7.763780 9.349430 8.016276 5.250124 5.199813 37 H 9.098933 9.416183 9.050812 5.696628 6.828914 38 H 10.984148 10.352331 10.832854 7.057472 8.936650 39 H 9.376950 8.350168 9.752537 4.963604 8.038000 40 H 7.066932 7.169670 7.724399 2.690488 5.584985 41 H 3.358331 5.064344 5.007921 3.154418 4.414021 42 H 3.376739 6.941880 5.223321 6.904351 5.947249 43 H 2.129389 6.932665 3.785533 6.532424 4.530594 44 H 2.972102 5.153432 2.541027 3.533782 2.451125 45 H 4.130978 4.682550 3.704984 2.395650 3.255619 46 H 4.353293 7.438523 6.392382 2.552611 3.054035 47 H 4.500945 8.579553 6.691701 3.836885 2.508507 48 H 3.199558 7.594905 5.775295 3.652357 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263477 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304111 4.943526 4.291545 0.000000 40 H 4.768867 4.285825 4.942319 2.465971 0.000000 41 H 8.175728 8.844711 10.138049 7.347788 5.422094 42 H 10.993774 12.213874 13.900907 11.566144 9.465801 43 H 9.610534 11.099385 13.062752 11.485284 9.182098 44 H 5.522512 6.719729 8.685231 7.982739 5.776821 45 H 4.826582 5.503585 7.206821 6.318110 4.271871 46 H 5.799911 6.801973 8.358395 6.287476 3.971045 47 H 5.429633 6.936449 8.818259 7.500085 5.133474 48 H 6.718179 8.072322 9.856948 7.990589 5.625233 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246668 4.715721 0.000000 45 H 4.478370 7.181622 6.118492 1.767061 0.000000 46 H 3.371371 6.436872 6.187921 4.651678 4.332076 47 H 4.720074 6.816395 6.074735 4.766618 4.906492 48 H 3.315712 5.103962 4.705253 4.427658 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631687538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233162701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3075. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000256 0.000005768 0.000002236 2 9 0.000002985 0.000004324 0.000001979 3 9 -0.000002740 -0.000002506 -0.000001366 4 8 -0.000001138 -0.000001397 -0.000000566 5 7 0.000004685 -0.000001243 0.000000042 6 7 0.000004409 -0.000003743 -0.000000871 7 7 0.000007538 -0.000003074 -0.000000392 8 7 -0.000001466 0.000001337 0.000000132 9 7 -0.000003715 -0.000007510 -0.000003426 10 6 0.000006500 -0.000004714 -0.000001094 11 6 0.000006456 -0.000001274 0.000000460 12 6 0.000003272 0.000000687 0.000000599 13 6 0.000000243 0.000000991 0.000000210 14 6 -0.000001142 0.000003218 0.000001178 15 6 -0.000004130 0.000003416 0.000000828 16 6 -0.000001052 0.000003247 0.000001027 17 6 -0.000000265 0.000004165 0.000001588 18 6 -0.000001198 0.000001659 0.000000765 19 6 -0.000003046 -0.000006075 -0.000002487 20 6 -0.000001632 -0.000000209 -0.000000282 21 6 -0.000000824 -0.000000021 -0.000000075 22 6 -0.000001467 -0.000001797 -0.000000886 23 6 -0.000002812 -0.000003948 -0.000001938 24 6 -0.000003499 -0.000004264 -0.000002190 25 6 -0.000002914 -0.000002404 -0.000001271 26 6 0.000000100 0.000000918 0.000000201 27 6 -0.000001509 -0.000000817 -0.000000268 28 6 -0.000001356 -0.000000833 -0.000000445 29 6 -0.000000122 0.000001070 0.000000299 30 6 0.000001237 0.000002759 0.000001434 31 6 0.000001669 0.000002410 0.000001274 32 1 0.000006709 -0.000006781 -0.000001820 33 1 0.000007026 0.000000893 0.000001170 34 1 -0.000001302 -0.000001158 -0.000000699 35 1 -0.000000084 0.000004769 0.000001890 36 1 0.000000153 0.000004933 0.000001956 37 1 0.000000190 0.000001657 0.000000655 38 1 -0.000000749 -0.000001679 -0.000000746 39 1 -0.000004477 -0.000005953 -0.000002831 40 1 -0.000003567 -0.000002579 -0.000001432 41 1 -0.000002326 -0.000002297 -0.000001194 42 1 -0.000000198 0.000001038 0.000000332 43 1 0.000002422 0.000004206 0.000001884 44 1 0.000004231 0.000002338 0.000001452 45 1 0.000003184 0.000000068 0.000000361 46 1 -0.000005154 0.000001789 0.000000068 47 1 -0.000005070 0.000005108 0.000001375 48 1 -0.000004309 0.000003509 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007538 RMS 0.000002835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000070 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= -8.14D-11 DEPred=-1.17D-11 R= 6.93D+00 Trust test= 6.93D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00239 0.00288 0.00348 0.00691 Eigenvalues --- 0.00841 0.01130 0.01346 0.01686 0.01757 Eigenvalues --- 0.01826 0.01888 0.01946 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02290 Eigenvalues --- 0.02299 0.02313 0.02317 0.02330 0.02544 Eigenvalues --- 0.02600 0.02675 0.03827 0.04713 0.04831 Eigenvalues --- 0.04959 0.05124 0.05375 0.05451 0.05592 Eigenvalues --- 0.05696 0.05923 0.05974 0.06551 0.06910 Eigenvalues --- 0.07558 0.08310 0.08467 0.09600 0.12746 Eigenvalues --- 0.14838 0.15534 0.15811 0.15895 0.15986 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16021 0.16083 0.16168 0.16447 0.17123 Eigenvalues --- 0.19205 0.19489 0.20738 0.22054 0.22242 Eigenvalues --- 0.22827 0.22879 0.23114 0.23621 0.24040 Eigenvalues --- 0.24258 0.24651 0.24959 0.25001 0.25074 Eigenvalues --- 0.25228 0.25747 0.25863 0.26368 0.26439 Eigenvalues --- 0.29546 0.30043 0.30482 0.31281 0.32512 Eigenvalues --- 0.33685 0.34149 0.34810 0.34945 0.34995 Eigenvalues --- 0.35059 0.35115 0.35354 0.35847 0.35950 Eigenvalues --- 0.35988 0.36000 0.36036 0.36075 0.36177 Eigenvalues --- 0.36411 0.36492 0.36619 0.37246 0.38555 Eigenvalues --- 0.39180 0.40250 0.41336 0.42359 0.42922 Eigenvalues --- 0.43154 0.43783 0.46102 0.46235 0.46891 Eigenvalues --- 0.47079 0.47367 0.47627 0.47970 0.48321 Eigenvalues --- 0.48846 0.49474 0.50552 0.52166 0.52678 Eigenvalues --- 0.53487 0.53834 0.54569 0.55827 0.60185 Eigenvalues --- 0.63625 0.67460 1.28923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.00922559D-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= 2.28257563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85418 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00001 0.00001 3.13290 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00001 0.00001 -3.12104 D5 1.24438 -0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 -0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08214 D14 -1.34686 -0.00000 0.00000 -0.00003 -0.00003 -1.34690 D15 2.79772 -0.00000 0.00000 -0.00003 -0.00003 2.79768 D16 0.75078 -0.00000 0.00000 -0.00003 -0.00003 0.75074 D17 1.70849 -0.00000 0.00000 -0.00003 -0.00003 1.70846 D18 -0.43012 -0.00000 0.00000 -0.00003 -0.00003 -0.43015 D19 -2.47706 -0.00000 0.00000 -0.00003 -0.00003 -2.47709 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13424 D26 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 -0.00001 -0.00001 -3.13867 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D29 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-0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000063 0.000004 NO Predicted change in Energy=-5.369929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902614 8.103321 6.707145 2 9 0 -1.697565 11.031047 3.033298 3 9 0 2.321402 9.169092 -0.073979 4 8 0 1.177224 8.315228 4.492740 5 7 0 1.079561 11.286804 4.980649 6 7 0 2.365561 11.070361 5.324616 7 7 0 2.158105 13.025414 4.211700 8 7 0 -0.480594 7.326316 6.511780 9 7 0 3.577251 4.015096 12.028385 10 6 0 2.968183 12.140272 4.843228 11 6 0 0.976803 12.448670 4.315869 12 6 0 0.046903 10.313863 5.240958 13 6 0 0.063459 9.133616 4.239665 14 6 0 -1.258223 8.319395 4.395987 15 6 0 -1.262733 7.089740 3.487171 16 6 0 -1.428021 7.895495 5.824426 17 6 0 -2.170535 7.374902 8.072388 18 6 0 -0.877241 7.027825 7.795492 19 6 0 2.820831 4.525183 11.312912 20 6 0 0.069071 6.385243 8.712449 21 6 0 -0.209510 6.270359 10.078515 22 6 0 0.686262 5.659474 10.933966 23 6 0 1.889846 5.153170 10.432448 24 6 0 2.181513 5.265069 9.070307 25 6 0 1.275807 5.875699 8.223183 26 6 0 0.192924 9.629568 2.812041 27 6 0 1.221449 9.171295 1.995208 28 6 0 1.317956 9.627580 0.693822 29 6 0 0.424524 10.533175 0.153485 30 6 0 -0.603802 11.000343 0.960225 31 6 0 -0.697591 10.542460 2.259103 32 1 0 4.028945 12.289587 4.958880 33 1 0 0.036839 12.824708 3.947748 34 1 0 0.991244 7.853633 5.328415 35 1 0 -2.085158 8.975292 4.125417 36 1 0 -2.727343 7.232325 8.982139 37 1 0 -1.127836 6.671854 10.482434 38 1 0 0.464275 5.577351 11.987863 39 1 0 3.110908 4.872760 8.683890 40 1 0 1.495085 5.957094 7.169175 41 1 0 1.937600 8.464223 2.381904 42 1 0 0.535082 10.864560 -0.868059 43 1 0 -1.328214 11.713652 0.596297 44 1 0 -0.907567 10.831568 5.209640 45 1 0 0.199227 9.921166 6.243409 46 1 0 -0.412430 6.452166 3.721749 47 1 0 -2.178357 6.518430 3.627675 48 1 0 -1.197866 7.387567 2.442200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849833 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646889 4.215455 4.784679 0.000000 5 N 5.382664 3.401472 5.619265 3.012948 0.000000 6 N 6.202289 4.664834 5.723776 3.113667 1.348688 7 N 7.487665 4.498035 5.767576 4.819436 2.185705 8 N 2.551095 5.225504 7.390482 2.793355 4.523705 9 N 9.328335 12.568168 13.213933 9.002066 10.430090 10 C 7.364606 5.125957 5.781450 4.238082 2.077062 11 C 6.296835 3.287383 5.642194 4.142076 1.342544 12 C 3.966844 2.903667 5.893421 2.414953 1.442483 13 C 3.993440 2.856006 4.868993 1.405091 2.493539 14 C 2.844673 3.066431 5.789326 2.437372 3.822640 15 C 3.752971 3.991113 5.463655 2.909705 5.033107 16 C 1.731130 4.206511 7.104323 2.955819 4.301267 17 C 1.711847 6.243679 9.474170 4.990549 5.951886 18 C 2.538371 6.275127 8.760418 4.097122 5.467295 19 C 8.171535 11.458368 12.307584 7.973746 9.425980 20 C 3.975418 7.547003 9.488105 4.770617 6.242814 21 C 4.688144 8.632123 10.857317 6.107816 7.267370 22 C 6.059575 9.846675 11.669018 6.984517 8.201434 23 C 6.748996 10.107739 11.256060 6.766577 8.246220 24 C 6.283993 9.205392 9.943789 5.591617 7.362126 25 C 4.971908 7.896421 8.987914 4.458388 6.311307 26 C 5.204193 2.363694 3.615463 2.349699 2.869742 27 C 6.352229 3.613440 2.343382 2.640544 3.661744 28 C 7.503108 4.066477 1.344111 4.021673 4.602906 29 C 7.741091 3.611711 2.347469 4.931022 4.929355 30 C 6.834059 2.344118 3.602760 4.781272 4.368017 31 C 5.531420 1.355745 4.055088 3.669418 3.334536 32 H 8.284188 6.171281 6.163024 4.913769 3.115272 33 H 6.208555 2.657366 5.895511 4.683258 2.125865 34 H 4.138282 4.753232 5.717133 0.972631 3.451869 35 H 2.844976 2.359890 6.090177 3.348694 4.011228 36 H 2.442324 7.132982 10.547709 6.047563 6.851513 37 H 4.410413 8.649670 11.382939 6.624984 7.512656 38 H 6.752958 10.705167 12.721539 8.011313 9.059662 39 H 7.106792 9.642360 9.786831 5.758077 7.679865 40 H 4.915234 7.283096 7.966367 3.581219 5.776514 41 H 6.501203 4.497480 2.583701 2.248555 3.931497 42 H 8.765039 4.498112 2.587686 5.970729 5.889153 43 H 7.270192 2.557604 4.499306 5.745326 5.020171 44 H 3.696765 2.323867 6.411451 3.345485 2.051427 45 H 3.625056 3.890305 6.706611 2.569116 2.057794 46 H 4.223733 4.805381 5.409535 2.567572 5.213884 47 H 3.538300 4.576916 6.401256 3.903427 5.931438 48 H 4.648465 3.724788 4.678701 3.272052 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688259 0.000000 9 N 9.807419 12.012508 7.606787 0.000000 10 C 1.318938 1.355924 6.152422 10.863513 0.000000 11 C 2.201353 1.318696 5.760602 11.720512 2.082982 12 C 2.440382 3.587346 3.289176 9.909944 3.468117 13 C 3.198089 4.419775 2.953783 9.960429 4.223942 14 C 4.643487 5.818236 2.463228 10.008112 5.715036 15 C 5.690876 6.889071 3.133045 10.287430 6.726620 16 C 4.972006 6.463532 1.301552 8.865627 6.189304 17 C 6.463964 8.097550 2.300816 7.744369 7.716387 18 C 5.741349 7.617609 1.376351 6.843713 7.045584 19 C 8.882923 11.095961 6.465031 1.159422 9.993402 20 C 6.221062 8.289311 2.455747 5.377765 7.516387 21 C 7.229839 9.255047 3.729629 4.819519 8.483033 22 C 7.972613 10.080291 4.867818 3.501363 9.181775 23 C 7.831309 10.037026 5.070817 2.586419 9.012312 24 C 6.911258 9.155848 4.228666 3.501534 8.108973 25 C 6.047625 8.245536 2.849234 4.820586 7.316632 26 C 3.620672 4.165663 4.409837 11.310037 4.258100 27 C 4.000050 4.543610 5.167235 11.523924 4.469577 28 C 4.962192 4.962518 6.509933 12.848217 5.123909 29 C 5.549485 5.068103 7.178516 13.908209 5.571953 30 C 5.279197 4.722407 6.658334 13.739688 5.397798 31 C 4.365656 4.258251 5.336284 12.502784 4.761157 32 H 2.094546 2.144705 6.883422 10.892618 1.077444 33 H 3.224352 2.147027 6.088867 12.467577 3.140560 34 H 3.498013 5.418111 1.960797 8.143181 4.745415 35 H 5.063229 5.866533 3.314887 10.914363 6.005714 36 H 7.351575 8.954583 3.340567 7.705718 8.582397 37 H 7.625862 9.512478 4.075946 5.620157 8.858984 38 H 8.842336 10.900065 5.825731 3.483232 10.019346 39 H 7.088760 9.347410 4.861778 3.484065 8.221178 40 H 5.505054 7.690734 2.492036 5.631935 6.768436 41 H 3.954069 4.919475 4.919184 10.748849 4.542417 42 H 6.460822 5.753906 8.246986 14.916038 6.337683 43 H 6.034467 5.190980 7.413508 14.629558 6.056191 44 H 3.283840 3.899639 3.763597 10.633586 4.107116 45 H 2.618746 4.195402 2.695816 8.930770 3.814715 46 H 5.622645 7.074976 2.924561 9.531897 6.711244 47 H 6.651832 7.841353 3.442839 10.486450 7.718131 48 H 5.879567 6.795513 4.132760 11.228100 6.760851 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439417 1.547852 0.000000 14 C 4.696027 2.528880 1.560204 0.000000 15 C 5.866890 3.896907 2.549993 1.529058 0.000000 16 C 5.365661 2.892116 2.503782 1.499654 2.477766 17 C 7.054097 4.644514 4.772166 3.903883 4.682908 18 C 6.703045 4.263535 4.238299 3.656493 4.325976 19 C 10.730363 8.835844 8.880968 8.881362 9.192098 20 C 7.544471 5.242690 5.249703 4.912688 5.438156 21 C 8.531527 6.310122 6.508835 6.131026 6.725064 22 C 9.485611 7.381224 7.567776 7.321297 7.829368 23 C 9.564022 7.548561 7.584867 7.508275 7.869303 24 C 8.698283 6.686613 6.541171 6.558198 6.809087 25 C 7.652480 5.486454 5.286987 5.200037 5.508891 26 C 3.289879 2.527690 1.516851 2.516200 3.004241 27 C 4.023246 3.635920 2.525855 3.555031 3.567911 28 C 4.603712 4.771059 3.793516 4.696176 4.572022 29 C 4.615146 5.106179 4.334281 5.072600 5.081096 30 C 3.981998 4.383987 3.832053 4.406836 4.702389 31 C 3.266117 3.081880 2.546893 3.134102 3.707939 32 H 3.123195 4.454179 5.118838 6.635768 7.563478 33 H 1.077242 2.824329 3.702713 4.709134 5.898379 34 H 4.705297 2.636695 1.919510 2.479205 3.009007 35 H 4.634245 2.753522 2.157469 1.089601 2.153845 36 H 7.918650 5.584689 5.821902 4.936884 5.688592 37 H 8.707906 6.489786 6.815543 6.306841 7.009032 38 H 10.311993 8.254058 8.534767 8.253629 8.805205 39 H 9.001579 7.130744 6.869714 7.025291 7.144902 40 H 7.109889 4.979628 4.552128 4.566371 4.737678 41 H 4.532017 3.894881 2.722456 3.780316 3.654169 42 H 5.438532 6.153183 5.413634 6.115879 6.037336 43 H 4.437180 5.042145 4.676266 5.095441 5.453623 44 H 2.639070 1.086283 2.183297 2.663833 4.134528 45 H 3.272356 1.087347 2.157234 2.846542 4.213211 46 H 6.183931 4.175127 2.772162 2.157894 1.088367 47 H 6.752510 4.686125 3.498495 2.163429 1.088348 48 H 5.818470 4.236237 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715907 6.598154 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218343 0.000000 21 C 4.714140 3.014993 2.496360 3.708415 1.398908 22 C 5.964678 4.392336 3.763901 2.446753 2.417190 23 C 6.305748 5.195447 4.257304 1.426996 2.791348 24 C 5.521197 4.938376 3.753457 2.446515 2.417699 25 C 4.140567 3.761332 2.479098 3.709100 1.398295 26 C 3.835223 6.191987 5.722683 10.257946 6.734671 27 C 4.828071 7.187815 6.530104 10.533945 7.362838 28 C 6.071540 8.466838 7.874727 11.876791 8.739041 29 C 6.522947 8.911679 8.507781 12.898491 9.517749 30 C 5.829225 8.135190 7.910534 12.682032 9.047037 31 C 4.500164 6.782128 6.560224 11.426215 7.714655 32 H 7.059440 8.501859 7.733251 10.105406 8.039351 33 H 5.474018 7.182307 7.017445 11.440209 8.010626 34 H 2.469944 4.213717 3.203071 7.088031 3.802402 35 H 2.117645 4.259943 4.326794 9.774062 5.691214 36 H 3.478388 1.076109 2.207448 6.598740 2.934316 37 H 4.825396 2.718423 2.721979 4.570543 2.155825 38 H 6.851462 5.050184 4.634599 2.667579 3.396647 39 H 6.157543 5.876078 4.619403 2.667717 3.397234 40 H 3.756367 4.032709 2.677063 4.580233 2.144417 41 H 4.847867 7.102464 6.268453 9.800971 6.920214 42 H 7.580136 9.971442 9.579786 13.920790 10.586197 43 H 6.474690 8.684824 8.601672 13.554870 9.808989 44 H 3.044562 4.662505 4.599567 9.535270 5.743979 45 H 2.631886 3.929935 3.455310 7.854254 4.314609 46 H 2.745155 4.782304 4.140388 8.473075 5.014320 47 H 2.699079 4.526486 4.395803 9.382312 5.560899 48 H 3.427888 5.713602 5.374937 10.150502 6.475013 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782820 2.421685 1.397505 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015478 9.053767 8.999349 7.884746 6.674176 27 C 8.706488 9.618769 9.369050 8.138633 7.046388 28 C 10.083479 11.000248 10.732578 9.483814 8.412470 29 C 10.820343 11.833860 11.693960 10.504744 9.356109 30 C 10.279661 11.387039 11.407485 10.316238 9.085453 31 C 8.923692 10.050466 10.126344 9.084745 7.825804 32 H 8.966955 9.530666 9.244682 8.346298 7.705414 33 H 8.978112 10.028439 10.214571 9.380212 8.252461 34 H 5.148983 6.027401 5.843898 4.703101 3.517511 35 H 6.802507 8.064228 8.377823 7.511469 6.139645 36 H 2.909794 4.235115 5.267326 5.289115 4.294375 37 H 1.080588 2.125970 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383945 2.136443 1.079649 41 H 8.286190 9.086816 8.704976 7.418141 6.423314 42 H 11.894898 12.899751 12.734081 11.525457 10.396542 43 H 10.990605 12.148193 12.253395 11.212102 9.951482 44 H 6.708044 7.877738 8.206549 7.445339 6.197515 45 H 5.310697 6.356143 6.568107 5.796555 4.630802 46 H 6.362603 7.338363 7.212583 6.061750 4.842041 47 H 6.749166 7.894666 8.044821 7.085311 5.784725 48 H 7.780637 8.868277 8.852714 7.736731 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138061 5.137035 5.711958 6.258486 6.254097 33 H 3.394571 4.308496 4.738241 4.449478 3.558654 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709740 3.938255 4.876731 4.949923 4.039020 36 H 7.234973 8.256498 9.528792 9.938561 9.113642 37 H 8.326308 9.154199 10.513569 11.135834 10.472960 38 H 10.034431 10.646262 12.028652 12.830209 12.335251 39 H 8.100645 8.172266 9.469117 10.584175 10.535717 40 H 5.845280 6.097204 7.445403 8.444318 8.269869 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899029 4.197832 5.176404 5.237195 4.263600 45 H 3.443741 4.433335 5.668832 6.124743 5.451744 46 H 3.360045 3.611671 4.716548 5.485219 5.324335 47 H 3.995924 4.611000 5.522545 5.912965 5.448124 48 H 2.664141 3.038844 3.795240 4.214880 3.949850 31 32 33 34 35 31 C 0.000000 32 H 5.716765 0.000000 33 H 2.932502 4.152789 0.000000 34 H 4.416178 5.389051 5.246781 0.000000 35 H 2.804369 7.004389 4.399141 3.488491 0.000000 36 H 7.763768 9.349328 8.016267 5.250106 5.199815 37 H 9.098894 9.415995 9.050757 5.696580 6.828906 38 H 10.984125 10.352178 10.832836 7.057436 8.936647 39 H 9.376996 8.350318 9.752662 4.963647 8.038006 40 H 7.066980 7.169820 7.724519 2.690560 5.584990 41 H 3.358331 5.064379 5.007853 3.154415 4.414024 42 H 3.376739 6.941973 5.223257 6.904350 5.947250 43 H 2.129389 6.932747 3.785503 6.532424 4.530592 44 H 2.972095 5.153431 2.541039 3.533792 2.451127 45 H 4.130979 4.682539 3.704995 2.395662 3.255608 46 H 4.353292 7.438534 6.392355 2.552604 3.054035 47 H 4.500941 8.579566 6.691687 3.836881 2.508506 48 H 3.199555 7.594935 5.775264 3.652349 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263501 0.000000 38 H 4.686122 2.449299 0.000000 39 H 6.304100 4.943526 4.291545 0.000000 40 H 4.768852 4.285824 4.942320 2.465974 0.000000 41 H 8.175718 8.844663 10.138006 7.347808 5.422128 42 H 10.993768 12.213835 13.900874 11.566169 9.465831 43 H 9.610525 11.099350 13.062732 11.485328 9.182140 44 H 5.522488 6.719680 8.685220 7.982853 5.776938 45 H 4.826522 5.503495 7.206783 6.318246 4.272020 46 H 5.799928 6.801980 8.358382 6.287390 3.970951 47 H 5.429670 6.936488 8.818269 7.499991 5.133370 48 H 6.718198 8.072330 9.856940 7.990524 5.625169 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517373 0.000000 44 H 4.657831 6.246659 4.715713 0.000000 45 H 4.478375 7.181627 6.118492 1.767061 0.000000 46 H 3.371379 6.436873 6.187919 4.651682 4.332072 47 H 4.720080 6.816393 6.074728 4.766622 4.906483 48 H 3.315716 5.103960 4.705248 4.427657 4.777047 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704148 0.0657453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631289403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232764603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000001 0.000025 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2719. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2719. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1364 31. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000001 0.000005739 0.000002298 2 9 0.000002901 0.000004390 0.000002050 3 9 -0.000002806 -0.000002503 -0.000001290 4 8 -0.000000784 -0.000001292 -0.000000784 5 7 0.000005112 -0.000001186 0.000000127 6 7 0.000004900 -0.000003902 -0.000000933 7 7 0.000007532 -0.000003119 -0.000000259 8 7 -0.000001512 0.000001258 0.000000407 9 7 -0.000003711 -0.000007509 -0.000003387 10 6 0.000006050 -0.000004810 -0.000001090 11 6 0.000006401 -0.000000967 0.000000264 12 6 0.000003107 0.000000513 0.000000631 13 6 -0.000000052 0.000000589 0.000000409 14 6 -0.000000974 0.000003378 0.000001074 15 6 -0.000004181 0.000003441 0.000000857 16 6 -0.000000830 0.000003135 0.000001379 17 6 -0.000000271 0.000004067 0.000001509 18 6 -0.000001008 0.000001825 0.000000437 19 6 -0.000003125 -0.000005963 -0.000002626 20 6 -0.000001637 -0.000000254 -0.000000325 21 6 -0.000000918 0.000000010 -0.000000145 22 6 -0.000001501 -0.000001873 -0.000000873 23 6 -0.000002644 -0.000004057 -0.000001920 24 6 -0.000003437 -0.000004220 -0.000002106 25 6 -0.000002997 -0.000002318 -0.000001292 26 6 0.000000300 0.000000720 0.000000498 27 6 -0.000001065 -0.000001011 -0.000000666 28 6 -0.000001578 -0.000000648 -0.000000445 29 6 0.000000046 0.000000912 0.000000398 30 6 0.000001434 0.000002779 0.000001106 31 6 0.000001123 0.000002942 0.000001072 32 1 0.000006671 -0.000006823 -0.000001865 33 1 0.000006927 0.000000998 0.000001199 34 1 -0.000001481 -0.000001302 -0.000000518 35 1 -0.000000154 0.000004851 0.000001824 36 1 0.000000123 0.000004997 0.000001928 37 1 0.000000196 0.000001536 0.000000656 38 1 -0.000000794 -0.000001718 -0.000000705 39 1 -0.000004467 -0.000005885 -0.000002828 40 1 -0.000003520 -0.000002540 -0.000001380 41 1 -0.000002384 -0.000002310 -0.000001174 42 1 -0.000000238 0.000001030 0.000000418 43 1 0.000002453 0.000004175 0.000001944 44 1 0.000004044 0.000002422 0.000001398 45 1 0.000003211 0.000000066 0.000000432 46 1 -0.000005084 0.000001779 0.000000107 47 1 -0.000005065 0.000005120 0.000001388 48 1 -0.000004318 0.000003540 0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007532 RMS 0.000002834 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 0.000000081 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= 1.46D-10 DEPred=-5.37D-11 R=-2.72D+00 Trust test=-2.72D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00234 0.00320 0.00356 0.00687 Eigenvalues --- 0.00846 0.01142 0.01363 0.01687 0.01764 Eigenvalues --- 0.01830 0.01898 0.01947 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02291 Eigenvalues --- 0.02301 0.02313 0.02318 0.02330 0.02559 Eigenvalues --- 0.02602 0.02684 0.03857 0.04716 0.04831 Eigenvalues --- 0.04962 0.05122 0.05376 0.05461 0.05593 Eigenvalues --- 0.05697 0.05947 0.05975 0.06563 0.06991 Eigenvalues --- 0.07577 0.08350 0.08491 0.09605 0.12763 Eigenvalues --- 0.14877 0.15564 0.15849 0.15895 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16023 0.16084 0.16168 0.16470 0.17110 Eigenvalues --- 0.19202 0.19501 0.20745 0.22054 0.22245 Eigenvalues --- 0.22833 0.22902 0.23108 0.23628 0.24036 Eigenvalues --- 0.24257 0.24651 0.24957 0.25003 0.25059 Eigenvalues --- 0.25227 0.25742 0.25875 0.26421 0.26443 Eigenvalues --- 0.29595 0.30039 0.30546 0.31356 0.32514 Eigenvalues --- 0.33695 0.34152 0.34844 0.34952 0.34998 Eigenvalues --- 0.35066 0.35119 0.35361 0.35850 0.35950 Eigenvalues --- 0.35989 0.36000 0.36040 0.36077 0.36183 Eigenvalues --- 0.36410 0.36492 0.36630 0.37244 0.38570 Eigenvalues --- 0.39194 0.40246 0.41332 0.42362 0.42922 Eigenvalues --- 0.43198 0.43847 0.46100 0.46230 0.46937 Eigenvalues --- 0.47130 0.47377 0.47632 0.47967 0.48319 Eigenvalues --- 0.48843 0.49504 0.50600 0.52191 0.52769 Eigenvalues --- 0.53566 0.53857 0.54556 0.55807 0.60194 Eigenvalues --- 0.63646 0.67397 1.28967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.27837734D-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: 0.51427 0.48573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 -0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 0.00000 2.19099 R16 2.03607 -0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 0.00000 2.05278 R20 2.05479 0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 -0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 -0.00000 0.00000 -0.00000 2.64239 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 -0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 -0.00000 0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.860776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902626 8.103299 6.707139 2 9 0 -1.697552 11.031064 3.033312 3 9 0 2.321382 9.169077 -0.073992 4 8 0 1.177220 8.315213 4.492732 5 7 0 1.079579 11.286793 4.980644 6 7 0 2.365584 11.070338 5.324585 7 7 0 2.158122 13.025403 4.211693 8 7 0 -0.480596 7.326323 6.511784 9 7 0 3.577259 4.015133 12.028401 10 6 0 2.968205 12.140249 4.843198 11 6 0 0.976817 12.448667 4.315878 12 6 0 0.046919 10.313857 5.240960 13 6 0 0.063460 9.133612 4.239664 14 6 0 -1.258227 8.319401 4.395990 15 6 0 -1.262752 7.089749 3.487170 16 6 0 -1.428024 7.895496 5.824428 17 6 0 -2.170547 7.374878 8.072380 18 6 0 -0.877247 7.027818 7.795491 19 6 0 2.820837 4.525211 11.312925 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209541 6.270310 10.078508 22 6 0 0.686235 5.659434 10.933963 23 6 0 1.889849 5.153188 10.432457 24 6 0 2.181542 5.265134 9.070326 25 6 0 1.275831 5.875754 8.223198 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221439 9.171286 1.995201 28 6 0 1.317944 9.627574 0.693816 29 6 0 0.424518 10.533179 0.153487 30 6 0 -0.603799 11.000356 0.960234 31 6 0 -0.697587 10.542469 2.259110 32 1 0 4.028970 12.289556 4.958831 33 1 0 0.036849 12.824716 3.947778 34 1 0 0.991240 7.853621 5.328408 35 1 0 -2.085158 8.975306 4.125426 36 1 0 -2.727359 7.232292 8.982127 37 1 0 -1.127890 6.671759 10.482418 38 1 0 0.464226 5.577274 11.987852 39 1 0 3.110959 4.872869 8.683918 40 1 0 1.495131 5.957185 7.169197 41 1 0 1.937585 8.464205 2.381892 42 1 0 0.535074 10.864567 -0.868056 43 1 0 -1.328205 11.713673 0.596311 44 1 0 -0.907548 10.831567 5.209653 45 1 0 0.199251 9.921155 6.243409 46 1 0 -0.412451 6.452169 3.721740 47 1 0 -2.178378 6.518445 3.627678 48 1 0 -1.197889 7.387579 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849847 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646897 4.215455 4.784679 0.000000 5 N 5.382693 3.401464 5.619264 3.012952 0.000000 6 N 6.202323 4.664821 5.723756 3.113663 1.348688 7 N 7.487692 4.498020 5.767581 4.819444 2.185704 8 N 2.551095 5.225500 7.390484 2.793355 4.523700 9 N 9.328336 12.568156 13.213943 9.002066 10.430069 10 C 7.364638 5.125940 5.781436 4.238084 2.077062 11 C 6.296859 3.287373 5.642208 4.142086 1.342544 12 C 3.966870 2.903666 5.893421 2.414954 1.442483 13 C 3.993450 2.856006 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752955 3.991115 5.463651 2.909705 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301272 17 C 1.711847 6.243687 9.474173 4.990557 5.951910 18 C 2.538372 6.275128 8.760421 4.097127 5.467303 19 C 8.171537 11.458358 12.307592 7.973747 9.425962 20 C 3.975418 7.547001 9.488110 4.770621 6.242814 21 C 4.688143 8.632135 10.857333 6.107834 7.267404 22 C 6.059574 9.846681 11.669034 6.984532 8.201457 23 C 6.748997 10.107731 11.256068 6.766579 8.246207 24 C 6.283995 9.205371 9.943786 5.591602 7.362078 25 C 4.971911 7.896401 8.987909 4.458370 6.311261 26 C 5.204200 2.363694 3.615463 2.349699 2.869738 27 C 6.352233 3.613440 2.343382 2.640544 3.661743 28 C 7.503111 4.066477 1.344111 4.021672 4.602903 29 C 7.741095 3.611711 2.347469 4.931022 4.929349 30 C 6.834066 2.344118 3.602761 4.781272 4.368009 31 C 5.531429 1.355745 4.055088 3.669419 3.334529 32 H 8.284223 6.171262 6.162999 4.913769 3.115271 33 H 6.208572 2.657364 5.895542 4.683272 2.125866 34 H 4.138288 4.753231 5.717134 0.972631 3.451871 35 H 2.844977 2.359893 6.090176 3.348693 4.011226 36 H 2.442323 7.132992 10.547711 6.047573 6.851542 37 H 4.410411 8.649696 11.382964 6.625015 7.512722 38 H 6.752956 10.705180 12.721562 8.011335 9.059704 39 H 7.106795 9.642328 9.786819 5.758049 7.679789 40 H 4.915239 7.283064 7.966350 3.581178 5.776433 41 H 6.501204 4.497481 2.583700 2.248555 3.931500 42 H 8.765042 4.498112 2.587686 5.970729 5.889147 43 H 7.270200 2.557605 4.499306 5.745326 5.020161 44 H 3.696789 2.323869 6.411455 3.345485 2.051426 45 H 3.625091 3.890306 6.706610 2.569114 2.057795 46 H 4.223720 4.805382 5.409529 2.567570 5.213884 47 H 3.538273 4.576920 6.401253 3.903426 5.931437 48 H 4.648450 3.724790 4.678699 3.272054 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688256 0.000000 9 N 9.807406 12.012487 7.606789 0.000000 10 C 1.318938 1.355924 6.152421 10.863499 0.000000 11 C 2.201354 1.318697 5.760595 11.720487 2.082982 12 C 2.440382 3.587346 3.289167 9.909923 3.468117 13 C 3.198083 4.419777 2.953780 9.960424 4.223939 14 C 4.643484 5.818235 2.463230 10.008115 5.715033 15 C 5.690870 6.889071 3.133054 10.287449 6.726616 16 C 4.972014 6.463536 1.301552 8.865628 6.189311 17 C 6.463999 8.097574 2.300816 7.744370 7.716421 18 C 5.741367 7.617618 1.376351 6.843714 7.045601 19 C 8.882913 11.095943 6.465033 1.159422 9.993393 20 C 6.221073 8.289313 2.455748 5.377766 7.516397 21 C 7.229890 9.255087 3.729632 4.819519 8.483085 22 C 7.972653 10.080320 4.867821 3.501363 9.181817 23 C 7.831305 10.037015 5.070819 2.586419 9.012309 24 C 6.911210 9.155798 4.228666 3.501534 8.108924 25 C 6.047579 8.245489 2.849232 4.820586 7.316586 26 C 3.620657 4.165662 4.409836 11.310035 4.258088 27 C 4.000033 4.543614 5.167236 11.523928 4.469566 28 C 4.962171 4.962520 6.509934 12.848222 5.123892 29 C 5.549463 5.068096 7.178516 13.908210 5.571930 30 C 5.279176 4.722395 6.658333 13.739684 5.397776 31 C 4.365639 4.258240 5.336283 12.502779 4.761138 32 H 2.094546 2.144705 6.883424 10.892609 1.077444 33 H 3.224353 2.147027 6.088859 12.467547 3.140560 34 H 3.498014 5.418117 1.960796 8.143181 4.745419 35 H 5.063225 5.866528 3.314886 10.914362 6.005709 36 H 7.351617 8.954613 3.340567 7.705720 8.582437 37 H 7.625949 9.512553 4.075952 5.620156 8.859074 38 H 8.842399 10.900117 5.825734 3.483232 10.019412 39 H 7.088675 9.347326 4.861776 3.484066 8.221090 40 H 5.504962 7.690650 2.492033 5.631934 6.768346 41 H 3.954056 4.919486 4.919185 10.748857 4.542412 42 H 6.460799 5.753899 8.246987 14.916040 6.337659 43 H 6.034446 5.190963 7.413507 14.629552 6.056166 44 H 3.283842 3.899638 3.763584 10.633560 4.107116 45 H 2.618751 4.195402 2.695806 8.930744 3.814718 46 H 5.622639 7.074977 2.924574 9.531923 6.711241 47 H 6.651828 7.841352 3.442848 10.486472 7.718127 48 H 5.879559 6.795512 4.132769 11.228121 6.760844 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439421 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892120 2.503784 1.499654 2.477765 17 C 7.054115 4.644533 4.772174 3.903883 4.682900 18 C 6.703049 4.263539 4.238302 3.656494 4.325978 19 C 10.730342 8.835825 8.880963 8.881365 9.192116 20 C 7.544467 5.242685 5.249704 4.912689 5.438164 21 C 8.531556 6.310143 6.508850 6.131031 6.725063 22 C 9.485629 7.381236 7.567787 7.321301 7.829373 23 C 9.564005 7.548545 7.584864 7.508278 7.869319 24 C 8.698234 6.686572 6.541153 6.558199 6.809112 25 C 7.652434 5.486412 5.286967 5.200037 5.508916 26 C 3.289885 2.527690 1.516852 2.516200 3.004240 27 C 4.023258 3.635920 2.525855 3.555029 3.567908 28 C 4.603723 4.771059 3.793516 4.696175 4.572020 29 C 4.615151 5.106179 4.334281 5.072600 5.081095 30 C 3.981997 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118833 6.635764 7.563471 33 H 1.077242 2.824330 3.702723 4.709137 5.898387 34 H 4.705302 2.636693 1.919509 2.479205 3.009009 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918672 5.584710 5.821911 4.936883 5.688581 37 H 8.707966 6.489833 6.815572 6.306848 7.009023 38 H 10.312030 8.254084 8.534785 8.253634 8.805204 39 H 9.001502 7.130683 6.869685 7.025290 7.144935 40 H 7.109811 4.979559 4.552091 4.566369 4.737715 41 H 4.532032 3.894882 2.722456 3.780314 3.654165 42 H 5.438537 6.153183 5.413634 6.115879 6.037336 43 H 4.437174 5.042144 4.676266 5.095442 5.453624 44 H 2.639067 1.086283 2.183297 2.663832 4.134528 45 H 3.272354 1.087347 2.157234 2.846545 4.213214 46 H 6.183934 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818473 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708416 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828071 7.187820 6.530107 10.533948 7.362842 28 C 6.071541 8.466842 7.874731 11.876795 8.739045 29 C 6.522948 8.911683 8.507784 12.898492 9.517751 30 C 5.829227 8.135196 7.910536 12.682029 9.047038 31 C 4.500166 6.782135 6.560226 11.426210 7.714655 32 H 7.059448 8.501897 7.733272 10.105402 8.039366 33 H 5.474018 7.182317 7.017443 11.440182 8.010616 34 H 2.469945 4.213725 3.203076 7.088031 3.802406 35 H 2.117645 4.259943 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825400 2.718417 2.721980 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032715 2.677065 4.580232 2.144417 41 H 4.847866 7.102467 6.268457 9.800978 6.920219 42 H 7.580137 9.971445 9.579789 13.920792 10.586200 43 H 6.474692 8.684831 8.601674 13.554864 9.808989 44 H 3.044561 4.662517 4.599563 9.535246 5.743968 45 H 2.631893 3.929962 3.455316 7.854230 4.314603 46 H 2.745155 4.782297 4.140394 8.473100 5.014333 47 H 2.699076 4.526469 4.395802 9.382333 5.560905 48 H 3.427887 5.713594 5.374940 10.150522 6.475022 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015493 9.053779 8.999348 7.884732 6.674160 27 C 8.706504 9.618784 9.369054 8.138624 7.046377 28 C 10.083495 11.000263 10.732583 9.483807 8.412462 29 C 10.820357 11.833872 11.693961 10.504734 9.356098 30 C 10.279674 11.387050 11.407483 10.316224 9.085439 31 C 8.923705 10.050476 10.126341 9.084729 7.825788 32 H 8.967016 9.530718 9.244684 8.346249 7.705369 33 H 8.978129 10.028447 10.214550 9.380164 8.252416 34 H 5.149000 6.027415 5.843900 4.703088 3.517494 35 H 6.802509 8.064230 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286207 9.086833 8.704983 7.418135 6.423306 42 H 11.894912 12.899764 12.734083 11.525448 10.396532 43 H 10.990617 12.148202 12.253392 11.212087 9.951467 44 H 6.708057 7.877742 8.206528 7.445296 6.197473 45 H 5.310722 6.356156 6.568087 5.796505 4.630752 46 H 6.362606 7.338371 7.212605 6.061784 4.842074 47 H 6.749156 7.894663 8.044838 7.085345 5.784758 48 H 7.780638 8.868283 8.852731 7.736756 6.467214 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138045 5.137017 5.711932 6.258456 6.254068 33 H 3.394590 4.308522 4.738268 4.449502 3.558671 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234980 8.256503 9.528796 9.938565 9.113648 37 H 8.326335 9.154225 10.513595 11.135859 10.472986 38 H 10.034449 10.646283 12.028674 12.830228 12.335268 39 H 8.100620 8.172246 9.469099 10.584155 10.535693 40 H 5.845250 6.097179 7.445382 8.444296 8.269843 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176408 5.237199 4.263604 45 H 3.443741 4.433333 5.668831 6.124742 5.451743 46 H 3.360042 3.611665 4.716543 5.485215 5.324334 47 H 3.995924 4.610997 5.522544 5.912965 5.448126 48 H 2.664142 3.038843 3.795239 4.214880 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716743 0.000000 33 H 2.932515 4.152789 0.000000 34 H 4.416178 5.389054 5.246788 0.000000 35 H 2.804370 7.004383 4.399140 3.488491 0.000000 36 H 7.763775 9.349375 8.016279 5.250114 5.199814 37 H 9.098921 9.416096 9.050803 5.696608 6.828913 38 H 10.984142 10.352258 10.832860 7.057456 8.936650 39 H 9.376969 8.350225 9.752592 4.963622 8.038002 40 H 7.066951 7.169727 7.724449 2.690517 5.584986 41 H 3.358331 5.064368 5.007879 3.154416 4.414022 42 H 3.376739 6.941939 5.223282 6.904350 5.947250 43 H 2.129389 6.932716 3.785514 6.532424 4.530594 44 H 2.972098 5.153431 2.541035 3.533788 2.451126 45 H 4.130979 4.682543 3.704991 2.395657 3.255612 46 H 4.353291 7.438528 6.392364 2.552606 3.054035 47 H 4.500943 8.579561 6.691692 3.836881 2.508507 48 H 3.199556 7.594925 5.775276 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285825 4.942320 2.465972 0.000000 41 H 8.175722 8.844690 10.138028 7.347791 5.422104 42 H 10.993771 12.213860 13.900894 11.566151 9.465810 43 H 9.610531 11.099375 13.062748 11.485302 9.182114 44 H 5.522504 6.719718 8.685236 7.982793 5.776875 45 H 4.826553 5.503552 7.206812 6.318174 4.271938 46 H 5.799920 6.801974 8.358385 6.287434 3.971000 47 H 5.429649 6.936462 8.818258 7.500038 5.133424 48 H 6.718188 8.072324 9.856942 7.990557 5.625202 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371372 6.436869 6.187918 4.651680 4.332073 47 H 4.720076 6.816394 6.074732 4.766621 4.906486 48 H 3.315714 5.103960 4.705250 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630328957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231804160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000009 -0.000013 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000076 0.000005801 0.000002244 2 9 0.000002923 0.000004349 0.000002033 3 9 -0.000002789 -0.000002496 -0.000001313 4 8 -0.000001088 -0.000001391 -0.000000647 5 7 0.000004682 -0.000001335 0.000000065 6 7 0.000004740 -0.000003808 -0.000000866 7 7 0.000007558 -0.000003210 -0.000000272 8 7 -0.000001488 0.000001254 0.000000427 9 7 -0.000003621 -0.000007563 -0.000003315 10 6 0.000006290 -0.000004645 -0.000001192 11 6 0.000006582 -0.000000898 0.000000391 12 6 0.000003137 0.000000546 0.000000600 13 6 0.000000300 0.000000853 0.000000345 14 6 -0.000001141 0.000003211 0.000001090 15 6 -0.000004112 0.000003411 0.000000831 16 6 -0.000000925 0.000003212 0.000001135 17 6 -0.000000139 0.000004069 0.000001553 18 6 -0.000001109 0.000001741 0.000000566 19 6 -0.000003337 -0.000005877 -0.000002798 20 6 -0.000001675 -0.000000196 -0.000000328 21 6 -0.000000808 -0.000000022 -0.000000128 22 6 -0.000001331 -0.000001886 -0.000000903 23 6 -0.000002714 -0.000004011 -0.000001842 24 6 -0.000003491 -0.000004270 -0.000002037 25 6 -0.000002970 -0.000002382 -0.000001236 26 6 0.000000089 0.000000895 0.000000338 27 6 -0.000001303 -0.000000892 -0.000000492 28 6 -0.000001455 -0.000000730 -0.000000483 29 6 -0.000000082 0.000001002 0.000000389 30 6 0.000001387 0.000002729 0.000001258 31 6 0.000001501 0.000002610 0.000001165 32 1 0.000006656 -0.000006814 -0.000001842 33 1 0.000006953 0.000000888 0.000001179 34 1 -0.000001346 -0.000001192 -0.000000636 35 1 -0.000000138 0.000004831 0.000001857 36 1 0.000000139 0.000004951 0.000001933 37 1 0.000000174 0.000001634 0.000000659 38 1 -0.000000765 -0.000001683 -0.000000773 39 1 -0.000004497 -0.000005917 -0.000002829 40 1 -0.000003556 -0.000002562 -0.000001415 41 1 -0.000002336 -0.000002321 -0.000001174 42 1 -0.000000218 0.000001028 0.000000389 43 1 0.000002431 0.000004195 0.000001914 44 1 0.000004158 0.000002371 0.000001416 45 1 0.000003194 0.000000081 0.000000412 46 1 -0.000005139 0.000001791 0.000000084 47 1 -0.000005083 0.000005109 0.000001381 48 1 -0.000004316 0.000003539 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007563 RMS 0.000002834 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 0.000000024 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= -1.63D-10 DEPred=-4.86D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00231 0.00284 0.00344 0.00690 Eigenvalues --- 0.00842 0.01133 0.01352 0.01686 0.01759 Eigenvalues --- 0.01828 0.01892 0.01947 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02240 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02290 Eigenvalues --- 0.02300 0.02313 0.02318 0.02331 0.02548 Eigenvalues --- 0.02603 0.02680 0.03823 0.04714 0.04827 Eigenvalues --- 0.04963 0.05125 0.05378 0.05456 0.05593 Eigenvalues --- 0.05697 0.05944 0.05978 0.06552 0.06916 Eigenvalues --- 0.07556 0.08298 0.08468 0.09606 0.12750 Eigenvalues --- 0.14851 0.15536 0.15826 0.15897 0.15987 Eigenvalues --- 0.15999 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16022 0.16083 0.16168 0.16457 0.17114 Eigenvalues --- 0.19202 0.19485 0.20790 0.22054 0.22248 Eigenvalues --- 0.22815 0.22887 0.23102 0.23621 0.24046 Eigenvalues --- 0.24278 0.24654 0.24957 0.25001 0.25075 Eigenvalues --- 0.25239 0.25750 0.25868 0.26389 0.26454 Eigenvalues --- 0.29545 0.30041 0.30508 0.31308 0.32502 Eigenvalues --- 0.33671 0.34147 0.34814 0.34943 0.34996 Eigenvalues --- 0.35057 0.35114 0.35352 0.35847 0.35950 Eigenvalues --- 0.35990 0.36000 0.36038 0.36073 0.36177 Eigenvalues --- 0.36410 0.36492 0.36627 0.37262 0.38571 Eigenvalues --- 0.39212 0.40261 0.41297 0.42376 0.42929 Eigenvalues --- 0.43176 0.43819 0.46106 0.46234 0.46911 Eigenvalues --- 0.47088 0.47366 0.47627 0.47984 0.48318 Eigenvalues --- 0.48848 0.49485 0.50584 0.52198 0.52749 Eigenvalues --- 0.53528 0.53835 0.54561 0.55834 0.60182 Eigenvalues --- 0.63619 0.67466 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-8.21207818D-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= 2.15350435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 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-0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.895483D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902620 8.103309 6.707141 2 9 0 -1.697556 11.031057 3.033307 3 9 0 2.321392 9.169086 -0.073987 4 8 0 1.177223 8.315218 4.492734 5 7 0 1.079570 11.286798 4.980646 6 7 0 2.365575 11.070348 5.324591 7 7 0 2.158107 13.025412 4.211697 8 7 0 -0.480595 7.326318 6.511781 9 7 0 3.577254 4.015116 12.028395 10 6 0 2.968192 12.140262 4.843205 11 6 0 0.976804 12.448671 4.315879 12 6 0 0.046913 10.313857 5.240960 13 6 0 0.063461 9.133612 4.239664 14 6 0 -1.258224 8.319397 4.395987 15 6 0 -1.262742 7.089743 3.487169 16 6 0 -1.428022 7.895494 5.824426 17 6 0 -2.170541 7.374890 8.072383 18 6 0 -0.877244 7.027821 7.795491 19 6 0 2.820833 4.525199 11.312921 20 6 0 0.069068 6.385242 8.712450 21 6 0 -0.209525 6.270338 10.078512 22 6 0 0.686249 5.659458 10.933966 23 6 0 1.889846 5.153179 10.432454 24 6 0 2.181525 5.265099 9.070317 25 6 0 1.275817 5.875723 8.223191 26 6 0 0.192925 9.629567 2.812041 27 6 0 1.221444 9.171290 1.995204 28 6 0 1.317951 9.627578 0.693819 29 6 0 0.424522 10.533180 0.153488 30 6 0 -0.603798 11.000352 0.960232 31 6 0 -0.697587 10.542466 2.259108 32 1 0 4.028956 12.289574 4.958841 33 1 0 0.036836 12.824715 3.947776 34 1 0 0.991243 7.853623 5.328409 35 1 0 -2.085156 8.975298 4.125421 36 1 0 -2.727351 7.232310 8.982132 37 1 0 -1.127862 6.671812 10.482427 38 1 0 0.464251 5.577319 11.987859 39 1 0 3.110930 4.872809 8.683905 40 1 0 1.495106 5.957133 7.169186 41 1 0 1.937593 8.464212 2.381896 42 1 0 0.535079 10.864568 -0.868056 43 1 0 -1.328207 11.713666 0.596308 44 1 0 -0.907556 10.831563 5.209651 45 1 0 0.199244 9.921157 6.243409 46 1 0 -0.412440 6.452166 3.721744 47 1 0 -2.178367 6.518437 3.627675 48 1 0 -1.197876 7.387571 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849839 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646894 4.215456 4.784679 0.000000 5 N 5.382677 3.401464 5.619264 3.012952 0.000000 6 N 6.202309 4.664821 5.723756 3.113665 1.348688 7 N 7.487676 4.498021 5.767582 4.819445 2.185705 8 N 2.551095 5.225502 7.390485 2.793356 4.523703 9 N 9.328335 12.568160 13.213941 9.002067 10.430079 10 C 7.364623 5.125941 5.781437 4.238085 2.077062 11 C 6.296843 3.287373 5.642208 4.142086 1.342544 12 C 3.966856 2.903666 5.893421 2.414954 1.442483 13 C 3.993445 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066432 5.789325 2.437372 3.822639 15 C 3.752963 3.991116 5.463654 2.909704 5.033106 16 C 1.731130 4.206512 7.104324 2.955820 4.301270 17 C 1.711847 6.243681 9.474172 4.990554 5.951897 18 C 2.538372 6.275126 8.760421 4.097125 5.467299 19 C 8.171536 11.458361 12.307591 7.973747 9.425971 20 C 3.975418 7.547000 9.488109 4.770620 6.242814 21 C 4.688144 8.632126 10.857326 6.107825 7.267385 22 C 6.059574 9.846675 11.669027 6.984524 8.201444 23 C 6.748997 10.107733 11.256066 6.766579 8.246213 24 C 6.283994 9.205381 9.943791 5.591611 7.362104 25 C 4.971909 7.896411 8.987915 4.458381 6.311287 26 C 5.204196 2.363694 3.615463 2.349699 2.869738 27 C 6.352231 3.613440 2.343382 2.640544 3.661743 28 C 7.503109 4.066477 1.344111 4.021673 4.602903 29 C 7.741093 3.611711 2.347469 4.931022 4.929349 30 C 6.834062 2.344118 3.602760 4.781272 4.368009 31 C 5.531424 1.355745 4.055088 3.669419 3.334529 32 H 8.284208 6.171263 6.163000 4.913771 3.115271 33 H 6.208556 2.657363 5.895540 4.683272 2.125865 34 H 4.138286 4.753232 5.717134 0.972631 3.451873 35 H 2.844976 2.359892 6.090176 3.348693 4.011226 36 H 2.442324 7.132985 10.547711 6.047569 6.851527 37 H 4.410412 8.649679 11.382952 6.624999 7.512685 38 H 6.752957 10.705169 12.721551 8.011323 9.059680 39 H 7.106794 9.642344 9.786829 5.758065 7.679831 40 H 4.915236 7.283082 7.966363 3.581201 5.776478 41 H 6.501204 4.497481 2.583701 2.248555 3.931500 42 H 8.765040 4.498112 2.587686 5.970729 5.889147 43 H 7.270195 2.557605 4.499306 5.745326 5.020162 44 H 3.696772 2.323869 6.411455 3.345485 2.051426 45 H 3.625076 3.890306 6.706609 2.569114 2.057795 46 H 4.223726 4.805383 5.409534 2.567570 5.213884 47 H 3.538287 4.576919 6.401255 3.903426 5.931437 48 H 4.648458 3.724792 4.678700 3.272051 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850553 6.688259 0.000000 9 N 9.807418 12.012501 7.606788 0.000000 10 C 1.318938 1.355924 6.152426 10.863513 0.000000 11 C 2.201354 1.318696 5.760599 11.720499 2.082982 12 C 2.440382 3.587346 3.289170 9.909930 3.468117 13 C 3.198084 4.419777 2.953782 9.960425 4.223940 14 C 4.643485 5.818235 2.463229 10.008113 5.715033 15 C 5.690871 6.889072 3.133049 10.287440 6.726617 16 C 4.972013 6.463534 1.301552 8.865627 6.189309 17 C 6.463986 8.097560 2.300816 7.744369 7.716407 18 C 5.741363 7.617614 1.376351 6.843713 7.045597 19 C 8.882924 11.095955 6.465032 1.159422 9.993404 20 C 6.221073 8.289313 2.455747 5.377765 7.516398 21 C 7.229869 9.255065 3.729630 4.819519 8.483062 22 C 7.972638 10.080305 4.867819 3.501363 9.181800 23 C 7.831313 10.037023 5.070818 2.586418 9.012317 24 C 6.911241 9.155829 4.228666 3.501534 8.108958 25 C 6.047609 8.245518 2.849233 4.820586 7.316617 26 C 3.620658 4.165663 4.409837 11.310036 4.258089 27 C 4.000034 4.543615 5.167237 11.523927 4.469567 28 C 4.962172 4.962520 6.509935 12.848222 5.123893 29 C 5.549463 5.068097 7.178517 13.908210 5.571931 30 C 5.279177 4.722395 6.658334 13.739686 5.397776 31 C 4.365639 4.258241 5.336284 12.502781 4.761139 32 H 2.094546 2.144705 6.883428 10.892625 1.077444 33 H 3.224353 2.147027 6.088862 12.467558 3.140560 34 H 3.498017 5.418119 1.960797 8.143181 4.745421 35 H 5.063226 5.866528 3.314886 10.914362 6.005709 36 H 7.351601 8.954596 3.340567 7.705718 8.582420 37 H 7.625909 9.512511 4.075949 5.620157 8.859031 38 H 8.842371 10.900088 5.825732 3.483232 10.019382 39 H 7.088726 9.347377 4.861777 3.484065 8.221145 40 H 5.505017 7.690701 2.492035 5.631934 6.768401 41 H 3.954057 4.919486 4.919186 10.748855 4.542413 42 H 6.460800 5.753899 8.246987 14.916040 6.337660 43 H 6.034446 5.190964 7.413508 14.629554 6.056167 44 H 3.283842 3.899638 3.763587 10.633567 4.107116 45 H 2.618751 4.195402 2.695810 8.930752 3.814718 46 H 5.622641 7.074979 2.924567 9.531911 6.711243 47 H 6.651829 7.841353 3.442844 10.486462 7.718128 48 H 5.879559 6.795513 4.132765 11.228111 6.760845 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439421 1.547852 0.000000 14 C 4.696027 2.528879 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365661 2.892117 2.503783 1.499654 2.477765 17 C 7.054102 4.644522 4.772170 3.903883 4.682904 18 C 6.703045 4.263535 4.238301 3.656493 4.325977 19 C 10.730352 8.835831 8.880965 8.881363 9.192108 20 C 7.544467 5.242685 5.249703 4.912688 5.438161 21 C 8.531537 6.310128 6.508841 6.131028 6.725064 22 C 9.485616 7.381226 7.567780 7.321298 7.829371 23 C 9.564012 7.548550 7.584865 7.508276 7.869312 24 C 8.698261 6.686591 6.541162 6.558199 6.809100 25 C 7.652459 5.486432 5.286978 5.200038 5.508904 26 C 3.289885 2.527690 1.516852 2.516200 3.004241 27 C 4.023258 3.635920 2.525856 3.555030 3.567910 28 C 4.603722 4.771059 3.793516 4.696175 4.572022 29 C 4.615151 5.106179 4.334281 5.072600 5.081097 30 C 3.981997 4.383986 3.832053 4.406837 4.702391 31 C 3.266116 3.081880 2.546893 3.134103 3.707941 32 H 3.123194 4.454180 5.118834 6.635765 7.563473 33 H 1.077242 2.824330 3.702722 4.709137 5.898387 34 H 4.705304 2.636694 1.919509 2.479205 3.009007 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918656 5.584697 5.821906 4.936884 5.688587 37 H 8.707929 6.489804 6.815555 6.306843 7.009029 38 H 10.312005 8.254066 8.534774 8.253631 8.805206 39 H 9.001545 7.130713 6.869701 7.025291 7.144919 40 H 7.109856 4.979594 4.552112 4.566371 4.737697 41 H 4.532032 3.894881 2.722456 3.780315 3.654167 42 H 5.438537 6.153183 5.413634 6.115879 6.037338 43 H 4.437174 5.042144 4.676266 5.095442 5.453626 44 H 2.639068 1.086283 2.183297 2.663831 4.134527 45 H 3.272354 1.087347 2.157234 2.846544 4.213213 46 H 6.183936 4.175126 2.772161 2.157894 1.088367 47 H 6.752511 4.686125 3.498495 2.163429 1.088348 48 H 5.818474 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218343 0.000000 21 C 4.714140 3.014991 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195447 4.257304 1.426996 2.791348 24 C 5.521197 4.938377 3.753457 2.446515 2.417699 25 C 4.140567 3.761333 2.479098 3.709100 1.398295 26 C 3.835223 6.191989 5.722685 10.257945 6.734672 27 C 4.828071 7.187818 6.530107 10.533948 7.362841 28 C 6.071541 8.466840 7.874730 11.876795 8.739044 29 C 6.522948 8.911681 8.507782 12.898492 9.517750 30 C 5.829226 8.135192 7.910535 12.682030 9.047037 31 C 4.500165 6.782131 6.560225 11.426211 7.714654 32 H 7.059446 8.501883 7.733268 10.105415 8.039367 33 H 5.474016 7.182304 7.017439 11.440191 8.010616 34 H 2.469945 4.213722 3.203075 7.088031 3.802404 35 H 2.117646 4.259943 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718420 2.721980 4.570543 2.155825 38 H 6.851462 5.050182 4.634599 2.667579 3.396647 39 H 6.157543 5.876079 4.619403 2.667717 3.397234 40 H 3.756368 4.032712 2.677064 4.580232 2.144417 41 H 4.847867 7.102466 6.268456 9.800977 6.920218 42 H 7.580137 9.971443 9.579788 13.920792 10.586199 43 H 6.474691 8.684826 8.601672 13.554866 9.808988 44 H 3.044558 4.662505 4.599560 9.535252 5.743968 45 H 2.631891 3.929949 3.455312 7.854237 4.314603 46 H 2.745155 4.782301 4.140391 8.473088 5.014327 47 H 2.699078 4.526478 4.395803 9.382324 5.560903 48 H 3.427888 5.713599 5.374939 10.150513 6.475018 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015484 9.053772 8.999349 7.884741 6.674169 27 C 8.706496 9.618777 9.369054 8.138631 7.046385 28 C 10.083487 11.000256 10.732582 9.483813 8.412469 29 C 10.820349 11.833866 11.693961 10.504741 9.356106 30 C 10.279666 11.387043 11.407484 10.316232 9.085447 31 C 8.923697 10.050469 10.126342 9.084738 7.825797 32 H 8.966993 9.530700 9.244693 8.346286 7.705403 33 H 8.978112 10.028435 10.214556 9.380188 8.252438 34 H 5.148992 6.027408 5.843899 4.703096 3.517504 35 H 6.802507 8.064228 8.377822 7.511468 6.139644 36 H 2.909792 4.235113 5.267326 5.289117 4.294377 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383945 2.136442 1.079649 41 H 8.286200 9.086826 8.704981 7.418141 6.423313 42 H 11.894904 12.899757 12.734083 11.525454 10.396539 43 H 10.990609 12.148195 12.253392 11.212095 9.951475 44 H 6.708043 7.877732 8.206532 7.445314 6.197491 45 H 5.310705 6.356144 6.568092 5.796527 4.630775 46 H 6.362605 7.338368 7.212594 6.061767 4.842058 47 H 6.749163 7.894666 8.044831 7.085328 5.784742 48 H 7.780638 8.868281 8.852723 7.736743 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711003 2.385970 1.380412 32 H 5.138047 5.137018 5.711934 6.258457 6.254069 33 H 3.394589 4.308520 4.738267 4.449501 3.558670 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234976 8.256501 9.528794 9.938562 9.113644 37 H 8.326320 9.154211 10.513581 11.135845 10.472970 38 H 10.034438 10.646273 12.028663 12.830217 12.335257 39 H 8.100635 8.172259 9.469112 10.584168 10.535707 40 H 5.845268 6.097195 7.445396 8.444310 8.269859 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176408 5.237199 4.263604 45 H 3.443741 4.433333 5.668831 6.124742 5.451743 46 H 3.360045 3.611670 4.716548 5.485220 5.324337 47 H 3.995924 4.610999 5.522545 5.912966 5.448127 48 H 2.664142 3.038844 3.795240 4.214882 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716744 0.000000 33 H 2.932514 4.152789 0.000000 34 H 4.416178 5.389057 5.246789 0.000000 35 H 2.804369 7.004383 4.399139 3.488491 0.000000 36 H 7.763770 9.349357 8.016263 5.250111 5.199815 37 H 9.098905 9.416051 9.050768 5.696593 6.828908 38 H 10.984131 10.352225 10.832837 7.057446 8.936648 39 H 9.376984 8.350285 9.752630 4.963636 8.038004 40 H 7.066968 7.169786 7.724488 2.690541 5.584989 41 H 3.358331 5.064369 5.007878 3.154416 4.414023 42 H 3.376739 6.941941 5.223280 6.904350 5.947250 43 H 2.129389 6.932717 3.785513 6.532424 4.530593 44 H 2.972098 5.153431 2.541035 3.533789 2.451126 45 H 4.130979 4.682543 3.704991 2.395658 3.255612 46 H 4.353293 7.438531 6.392365 2.552603 3.054035 47 H 4.500943 8.579562 6.691692 3.836880 2.508507 48 H 3.199558 7.594925 5.775276 3.652349 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263495 0.000000 38 H 4.686119 2.449299 0.000000 39 H 6.304103 4.943526 4.291545 0.000000 40 H 4.768857 4.285824 4.942320 2.465973 0.000000 41 H 8.175720 8.844677 10.138018 7.347803 5.422120 42 H 10.993769 12.213846 13.900883 11.566163 9.465824 43 H 9.610526 11.099359 13.062737 11.485316 9.182129 44 H 5.522490 6.719690 8.685219 7.982821 5.776905 45 H 4.826537 5.503519 7.206792 6.318207 4.271979 46 H 5.799924 6.801978 8.358385 6.287412 3.970975 47 H 5.429661 6.936477 8.818266 7.500015 5.133397 48 H 6.718194 8.072328 9.856942 7.990540 5.625185 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371376 6.436874 6.187921 4.651680 4.332072 47 H 4.720077 6.816395 6.074732 4.766620 4.906486 48 H 3.315714 5.103962 4.705252 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631584560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233059744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000008 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3189 386. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000072 0.000005758 0.000002272 2 9 0.000002916 0.000004349 0.000002058 3 9 -0.000002840 -0.000002484 -0.000001268 4 8 -0.000001003 -0.000001342 -0.000000720 5 7 0.000004935 -0.000001245 0.000000105 6 7 0.000004747 -0.000003778 -0.000000928 7 7 0.000007520 -0.000003108 -0.000000329 8 7 -0.000001490 0.000001326 0.000000301 9 7 -0.000003618 -0.000007557 -0.000003311 10 6 0.000006234 -0.000004866 -0.000001066 11 6 0.000006435 -0.000000949 0.000000348 12 6 0.000003177 0.000000586 0.000000622 13 6 0.000000142 0.000000713 0.000000404 14 6 -0.000001124 0.000003239 0.000001085 15 6 -0.000004119 0.000003417 0.000000832 16 6 -0.000000822 0.000003208 0.000001226 17 6 -0.000000296 0.000004101 0.000001581 18 6 -0.000001081 0.000001786 0.000000452 19 6 -0.000003448 -0.000005795 -0.000002906 20 6 -0.000001636 -0.000000243 -0.000000305 21 6 -0.000000887 -0.000000026 -0.000000030 22 6 -0.000001287 -0.000001962 -0.000000916 23 6 -0.000002573 -0.000004088 -0.000001822 24 6 -0.000003465 -0.000004247 -0.000001910 25 6 -0.000002891 -0.000002384 -0.000001278 26 6 0.000000216 0.000000780 0.000000427 27 6 -0.000001216 -0.000000928 -0.000000585 28 6 -0.000001426 -0.000000745 -0.000000499 29 6 -0.000000052 0.000000964 0.000000417 30 6 0.000001396 0.000002775 0.000001152 31 6 0.000001324 0.000002761 0.000001155 32 1 0.000006695 -0.000006810 -0.000001849 33 1 0.000006932 0.000000931 0.000001177 34 1 -0.000001386 -0.000001233 -0.000000584 35 1 -0.000000130 0.000004833 0.000001845 36 1 0.000000119 0.000004949 0.000001938 37 1 0.000000158 0.000001576 0.000000641 38 1 -0.000000808 -0.000001710 -0.000000770 39 1 -0.000004505 -0.000005861 -0.000002833 40 1 -0.000003548 -0.000002518 -0.000001417 41 1 -0.000002362 -0.000002319 -0.000001170 42 1 -0.000000224 0.000001032 0.000000388 43 1 0.000002445 0.000004188 0.000001930 44 1 0.000004118 0.000002397 0.000001415 45 1 0.000003182 0.000000077 0.000000408 46 1 -0.000005127 0.000001787 0.000000087 47 1 -0.000005079 0.000005118 0.000001385 48 1 -0.000004320 0.000003546 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007557 RMS 0.000002832 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 0.000000059 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= 9.96D-11 DEPred=-3.90D-12 R=-2.56D+01 Trust test=-2.56D+01 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00233 0.00319 0.00377 0.00687 Eigenvalues --- 0.00845 0.01139 0.01362 0.01686 0.01763 Eigenvalues --- 0.01828 0.01893 0.01947 0.02113 0.02124 Eigenvalues --- 0.02184 0.02194 0.02229 0.02239 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02292 Eigenvalues --- 0.02302 0.02313 0.02318 0.02331 0.02559 Eigenvalues --- 0.02604 0.02677 0.03847 0.04716 0.04833 Eigenvalues --- 0.04963 0.05124 0.05377 0.05460 0.05592 Eigenvalues --- 0.05697 0.05941 0.05974 0.06560 0.06951 Eigenvalues --- 0.07579 0.08340 0.08479 0.09603 0.12760 Eigenvalues --- 0.14861 0.15563 0.15848 0.15894 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16023 0.16085 0.16169 0.16468 0.17118 Eigenvalues --- 0.19198 0.19497 0.20789 0.22054 0.22237 Eigenvalues --- 0.22833 0.22890 0.23114 0.23626 0.24034 Eigenvalues --- 0.24255 0.24653 0.24957 0.25003 0.25061 Eigenvalues --- 0.25230 0.25739 0.25869 0.26446 0.26456 Eigenvalues --- 0.29594 0.30040 0.30534 0.31312 0.32519 Eigenvalues --- 0.33681 0.34134 0.34825 0.34949 0.34997 Eigenvalues --- 0.35062 0.35117 0.35358 0.35848 0.35950 Eigenvalues --- 0.35988 0.35998 0.36037 0.36076 0.36179 Eigenvalues --- 0.36410 0.36492 0.36623 0.37257 0.38577 Eigenvalues --- 0.39196 0.40278 0.41330 0.42363 0.42925 Eigenvalues --- 0.43184 0.43832 0.46106 0.46229 0.46934 Eigenvalues --- 0.47103 0.47362 0.47632 0.47966 0.48327 Eigenvalues --- 0.48845 0.49504 0.50588 0.52177 0.52758 Eigenvalues --- 0.53550 0.53836 0.54565 0.55807 0.60199 Eigenvalues --- 0.63635 0.67388 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.67822581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61835519D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94835 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 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-0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00001 -0.00001 2.15101 A41 2.14625 -0.00000 0.00000 0.00001 0.00001 2.14626 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13290 -0.00000 0.00000 -0.00002 -0.00002 3.13288 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 0.00000 0.00000 -0.00001 -0.00001 -3.12105 D5 1.24439 0.00000 0.00000 -0.00002 -0.00002 1.24437 D6 -0.85038 -0.00000 0.00000 -0.00002 -0.00002 -0.85040 D7 -2.93369 0.00000 0.00000 -0.00002 -0.00002 -2.93371 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 0.00000 0.00000 0.00000 0.00000 -3.07198 D13 0.08215 0.00000 0.00000 0.00000 0.00000 0.08215 D14 -1.34688 0.00000 0.00000 0.00003 0.00003 -1.34685 D15 2.79769 0.00000 0.00000 0.00003 0.00003 2.79773 D16 0.75076 0.00000 0.00000 0.00003 0.00003 0.75079 D17 1.70847 0.00000 0.00000 0.00003 0.00003 1.70850 D18 -0.43014 0.00000 0.00000 0.00003 0.00003 -0.43011 D19 -2.47708 -0.00000 0.00000 0.00003 0.00003 -2.47705 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13499 -0.00000 0.00000 -0.00000 -0.00000 -3.13499 D24 0.00588 0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13424 D26 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D27 -3.13867 0.00000 0.00000 0.00002 0.00002 -3.13865 D28 0.01064 0.00000 0.00000 0.00000 0.00000 0.01064 D29 -3.13833 -0.00000 0.00000 0.00000 0.00000 -3.13833 D30 1.25041 -0.00000 0.00000 0.00001 0.00001 1.25042 D31 -2.92161 -0.00000 0.00000 0.00001 0.00001 -2.92159 D32 -0.81037 -0.00000 0.00000 0.00001 0.00001 -0.81035 D33 -2.92510 -0.00000 0.00000 0.00001 0.00001 -2.92509 D34 -0.81393 -0.00000 0.00000 0.00001 0.00001 -0.81392 D35 1.29731 -0.00000 0.00000 0.00001 0.00001 1.29732 D36 -0.84129 0.00000 0.00000 0.00001 0.00001 -0.84128 D37 1.26988 0.00000 0.00000 0.00001 0.00001 1.26989 D38 -2.90206 0.00000 0.00000 0.00001 0.00001 -2.90205 D39 -0.98088 0.00000 0.00000 -0.00000 -0.00000 -0.98088 D40 1.14404 -0.00000 0.00000 -0.00000 -0.00000 1.14404 D41 -3.07596 0.00000 0.00000 0.00000 0.00000 -3.07596 D42 -3.08329 0.00000 0.00000 -0.00000 -0.00000 -3.08329 D43 -0.95837 -0.00000 0.00000 -0.00000 -0.00000 -0.95837 D44 1.10481 0.00000 0.00000 -0.00000 -0.00000 1.10481 D45 1.07355 -0.00000 0.00000 -0.00000 -0.00000 1.07355 D46 -3.08471 -0.00000 0.00000 -0.00000 -0.00000 -3.08472 D47 -1.02153 0.00000 0.00000 -0.00000 -0.00000 -1.02153 D48 0.08562 0.00000 0.00000 -0.00000 -0.00000 0.08562 D49 -3.06268 0.00000 0.00000 0.00000 0.00000 -3.06268 D50 2.17410 -0.00000 0.00000 0.00000 0.00000 2.17410 D51 -0.97420 -0.00000 0.00000 0.00000 0.00000 -0.97420 D52 -2.00608 0.00000 0.00000 0.00000 0.00000 -2.00608 D53 1.12881 0.00000 0.00000 0.00000 0.00000 1.12881 D54 1.02067 0.00000 0.00000 -0.00000 -0.00000 1.02066 D55 3.11473 0.00000 0.00000 -0.00000 -0.00000 3.11473 D56 -1.07335 0.00000 0.00000 -0.00000 -0.00000 -1.07336 D57 -1.10449 -0.00000 0.00000 -0.00001 -0.00001 -1.10449 D58 0.98957 -0.00000 0.00000 -0.00001 -0.00001 0.98957 D59 3.08468 -0.00000 0.00000 -0.00001 -0.00001 3.08467 D60 3.09667 0.00000 0.00000 -0.00000 -0.00000 3.09666 D61 -1.09246 0.00000 0.00000 -0.00000 -0.00000 -1.09246 D62 1.00265 0.00000 0.00000 -0.00001 -0.00001 1.00264 D63 2.30000 0.00000 0.00000 0.00006 0.00006 2.30006 D64 -0.85169 0.00000 0.00000 0.00004 0.00004 -0.85164 D65 -1.84294 0.00000 0.00000 0.00006 0.00006 -1.84287 D66 1.28857 0.00000 0.00000 0.00005 0.00005 1.28861 D67 0.24784 0.00000 0.00000 0.00006 0.00006 0.24790 D68 -2.90384 0.00000 0.00000 0.00004 0.00004 -2.90380 D69 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D70 3.13955 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D71 3.11474 0.00000 0.00000 0.00001 0.00001 3.11474 D72 -0.01886 0.00000 0.00000 0.00000 0.00000 -0.01886 D73 2.95047 0.00000 0.00000 0.00006 0.00006 2.95053 D74 -0.18993 0.00000 0.00000 0.00006 0.00006 -0.18987 D75 -0.19951 0.00000 0.00000 0.00006 0.00006 -0.19945 D76 2.94327 0.00000 0.00000 0.00006 0.00006 2.94333 D77 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D78 -0.01736 0.00000 0.00000 0.00001 0.00001 -0.01735 D79 -0.00486 -0.00000 0.00000 0.00000 0.00000 -0.00486 D80 3.12305 0.00000 0.00000 0.00001 0.00001 3.12306 D81 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D82 -0.00594 0.00000 0.00000 -0.00000 -0.00000 -0.00594 D83 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D84 3.13682 0.00000 0.00000 -0.00000 -0.00000 3.13682 D85 0.00444 0.00000 0.00000 0.00000 0.00000 0.00444 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12365 0.00000 0.00000 -0.00000 -0.00000 -3.12366 D88 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D89 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D90 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D91 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D92 -3.13566 -0.00000 0.00000 -0.00000 -0.00000 -3.13567 D93 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D96 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00905 -0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.254200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902647 8.103249 6.707122 2 9 0 -1.697530 11.031087 3.033339 3 9 0 2.321350 9.169065 -0.074012 4 8 0 1.177214 8.315183 4.492714 5 7 0 1.079611 11.286773 4.980634 6 7 0 2.365627 11.070294 5.324521 7 7 0 2.158143 13.025390 4.211684 8 7 0 -0.480595 7.326335 6.511790 9 7 0 3.577269 4.015198 12.028437 10 6 0 2.968241 12.140211 4.843136 11 6 0 0.976836 12.448664 4.315901 12 6 0 0.046949 10.313841 5.240965 13 6 0 0.063464 9.133601 4.239662 14 6 0 -1.258232 8.319409 4.395993 15 6 0 -1.262783 7.089764 3.487162 16 6 0 -1.428027 7.895494 5.824429 17 6 0 -2.170569 7.374828 8.072363 18 6 0 -0.877256 7.027803 7.795489 19 6 0 2.820843 4.525261 11.312953 20 6 0 0.069060 6.385242 8.712455 21 6 0 -0.209586 6.270243 10.078499 22 6 0 0.686194 5.659383 10.933961 23 6 0 1.889851 5.153220 10.432477 24 6 0 2.181583 5.265232 9.070360 25 6 0 1.275868 5.875834 8.223224 26 6 0 0.192922 9.629564 2.812042 27 6 0 1.221424 9.171275 1.995190 28 6 0 1.317925 9.627571 0.693808 29 6 0 0.424509 10.533194 0.153493 30 6 0 -0.603794 11.000380 0.960252 31 6 0 -0.697578 10.542485 2.259126 32 1 0 4.029012 12.289502 4.958731 33 1 0 0.036859 12.824734 3.947846 34 1 0 0.991239 7.853601 5.328397 35 1 0 -2.085157 8.975327 4.125440 36 1 0 -2.727391 7.232220 8.982101 37 1 0 -1.127971 6.671625 10.482394 38 1 0 0.464153 5.577172 11.987839 39 1 0 3.111034 4.873031 8.683968 40 1 0 1.495200 5.957314 7.169234 41 1 0 1.937563 8.464179 2.381869 42 1 0 0.535061 10.864588 -0.868049 43 1 0 -1.328193 11.713710 0.596341 44 1 0 -0.907514 10.831559 5.209676 45 1 0 0.199293 9.921135 6.243410 46 1 0 -0.412488 6.452172 3.721718 47 1 0 -2.178415 6.518471 3.627675 48 1 0 -1.197929 7.387602 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849868 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646911 4.215455 4.784678 0.000000 5 N 5.382747 3.401447 5.619257 3.012962 0.000000 6 N 6.202391 4.664793 5.723704 3.113658 1.348688 7 N 7.487742 4.497995 5.767588 4.819465 2.185705 8 N 2.551095 5.225489 7.390490 2.793353 4.523688 9 N 9.328336 12.568133 13.213968 9.002070 10.430035 10 C 7.364702 5.125908 5.781394 4.238090 2.077062 11 C 6.296901 3.287358 5.642236 4.142111 1.342544 12 C 3.966920 2.903663 5.893420 2.414956 1.442483 13 C 3.993470 2.856006 4.868993 1.405091 2.493540 14 C 2.844669 3.066432 5.789323 2.437370 3.822639 15 C 3.752925 3.991114 5.463649 2.909703 5.033105 16 C 1.731130 4.206513 7.104324 2.955822 4.301280 17 C 1.711847 6.243698 9.474178 4.990572 5.951956 18 C 2.538372 6.275125 8.760430 4.097135 5.467318 19 C 8.171537 11.458336 12.307615 7.973750 9.425932 20 C 3.975418 7.546991 9.488123 4.770628 6.242813 21 C 4.688141 8.632142 10.857361 6.107863 7.267450 22 C 6.059572 9.846682 11.669064 6.984557 8.201487 23 C 6.748998 10.107713 11.256088 6.766584 8.246185 24 C 6.283998 9.205337 9.943791 5.591584 7.362008 25 C 4.971914 7.896368 8.987910 4.458348 6.311194 26 C 5.204213 2.363694 3.615463 2.349699 2.869730 27 C 6.352239 3.613440 2.343382 2.640544 3.661737 28 C 7.503115 4.066477 1.344111 4.021672 4.602893 29 C 7.741101 3.611712 2.347469 4.931021 4.929334 30 C 6.834077 2.344119 3.602761 4.781272 4.367991 31 C 5.531444 1.355744 4.055088 3.669419 3.334512 32 H 8.284291 6.171226 6.162932 4.913770 3.115271 33 H 6.208601 2.657366 5.895605 4.683304 2.125866 34 H 4.138303 4.753229 5.717137 0.972631 3.451872 35 H 2.844977 2.359892 6.090175 3.348692 4.011221 36 H 2.442322 7.133006 10.547717 6.047590 6.851598 37 H 4.410408 8.649724 11.383002 6.625061 7.512814 38 H 6.752953 10.705191 12.721600 8.011371 9.059760 39 H 7.106799 9.642279 9.786814 5.758011 7.679678 40 H 4.915246 7.283016 7.966334 3.581120 5.776315 41 H 6.501209 4.497481 2.583700 2.248555 3.931501 42 H 8.765046 4.498112 2.587686 5.970728 5.889131 43 H 7.270212 2.557606 4.499306 5.745326 5.020141 44 H 3.696833 2.323871 6.411459 3.345486 2.051425 45 H 3.625158 3.890307 6.706606 2.569114 2.057797 46 H 4.223693 4.805379 5.409523 2.567567 5.213885 47 H 3.538223 4.576920 6.401252 3.903423 5.931436 48 H 4.648422 3.724787 4.678699 3.272054 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850548 6.688248 0.000000 9 N 9.807393 12.012456 7.606791 0.000000 10 C 1.318938 1.355924 6.152420 10.863485 0.000000 11 C 2.201354 1.318697 5.760581 11.720444 2.082982 12 C 2.440383 3.587347 3.289148 9.909886 3.468117 13 C 3.198069 4.419783 2.953774 9.960416 4.223933 14 C 4.643478 5.818234 2.463233 10.008122 5.715027 15 C 5.690858 6.889073 3.133074 10.287488 6.726607 16 C 4.972029 6.463544 1.301552 8.865630 6.189324 17 C 6.464069 8.097620 2.300816 7.744370 7.716486 18 C 5.741403 7.617634 1.376352 6.843715 7.045633 19 C 8.882905 11.095917 6.465035 1.159422 9.993384 20 C 6.221096 8.289317 2.455749 5.377766 7.516418 21 C 7.229974 9.255142 3.729636 4.819518 8.483167 22 C 7.972720 10.080361 4.867824 3.501362 9.181885 23 C 7.831306 10.036997 5.070822 2.586418 9.012309 24 C 6.911146 9.155727 4.228666 3.501534 8.108859 25 C 6.047518 8.245423 2.849232 4.820586 7.316525 26 C 3.620621 4.165660 4.409833 11.310033 4.258061 27 C 3.999990 4.543621 5.167238 11.523939 4.469535 28 C 4.962119 4.962519 6.509937 12.848236 5.123848 29 C 5.549409 5.068081 7.178516 13.908215 5.571878 30 C 5.279128 4.722370 6.658330 13.739679 5.397725 31 C 4.365599 4.258221 5.336277 12.502769 4.761099 32 H 2.094545 2.144705 6.883428 10.892608 1.077444 33 H 3.224353 2.147027 6.088839 12.467493 3.140560 34 H 3.498010 5.418128 1.960797 8.143183 4.745423 35 H 5.063216 5.866519 3.314884 10.914362 6.005697 36 H 7.351703 8.954671 3.340567 7.705720 8.582518 37 H 7.626085 9.512658 4.075958 5.620155 8.859210 38 H 8.842500 10.900190 5.825738 3.483231 10.019517 39 H 7.088554 9.347207 4.861775 3.484067 8.220966 40 H 5.504832 7.690532 2.492031 5.631933 6.768219 41 H 3.954020 4.919504 4.919190 10.748876 4.542394 42 H 6.460743 5.753881 8.246988 14.916048 6.337603 43 H 6.034399 5.190930 7.413503 14.629541 6.056114 44 H 3.283845 3.899633 3.763557 10.633511 4.107116 45 H 2.618764 4.195402 2.695787 8.930697 3.814726 46 H 5.622629 7.074985 2.924603 9.531976 6.711236 47 H 6.651819 7.841352 3.442870 10.486518 7.718120 48 H 5.879537 6.795511 4.132787 11.228164 6.760827 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439434 1.547853 0.000000 14 C 4.696030 2.528881 1.560202 0.000000 15 C 5.866900 3.896909 2.549992 1.529058 0.000000 16 C 5.365667 2.892125 2.503786 1.499654 2.477765 17 C 7.054147 4.644567 4.772189 3.903882 4.682884 18 C 6.703054 4.263542 4.238307 3.656496 4.325985 19 C 10.730304 8.835790 8.880956 8.881372 9.192153 20 C 7.544457 5.242673 5.249703 4.912693 5.438183 21 C 8.531589 6.310169 6.508870 6.131037 6.725069 22 C 9.485648 7.381247 7.567801 7.321308 7.829387 23 C 9.563975 7.548516 7.584859 7.508284 7.869352 24 C 8.698161 6.686508 6.541128 6.558204 6.809161 25 C 7.652365 5.486348 5.286940 5.200041 5.508961 26 C 3.289899 2.527689 1.516851 2.516199 3.004239 27 C 4.023283 3.635919 2.525856 3.555028 3.567906 28 C 4.603745 4.771057 3.793516 4.696174 4.572018 29 C 4.615163 5.106177 4.334281 5.072599 5.081094 30 C 3.981997 4.383983 3.832053 4.406837 4.702389 31 C 3.266115 3.081877 2.546893 3.134103 3.707939 32 H 3.123195 4.454180 5.118822 6.635757 7.563457 33 H 1.077242 2.824330 3.702746 4.709145 5.898405 34 H 4.705312 2.636685 1.919507 2.479209 3.009020 35 H 4.634236 2.753524 2.157468 1.089601 2.153844 36 H 7.918712 5.584751 5.821928 4.936881 5.688561 37 H 8.708044 6.489896 6.815610 6.306857 7.009014 38 H 10.312075 8.254114 8.534810 8.253642 8.805211 39 H 9.001391 7.130589 6.869643 7.025293 7.144996 40 H 7.109700 4.979456 4.552039 4.566372 4.737781 41 H 4.532064 3.894882 2.722456 3.780312 3.654163 42 H 5.438547 6.153180 5.413634 6.115878 6.037334 43 H 4.437166 5.042141 4.676266 5.095442 5.453623 44 H 2.639060 1.086283 2.183297 2.663828 4.134525 45 H 3.272349 1.087347 2.157236 2.846552 4.213221 46 H 6.183947 4.175127 2.772158 2.157894 1.088367 47 H 6.752515 4.686127 3.498494 2.163429 1.088349 48 H 5.818482 4.236239 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586479 2.530798 1.466024 4.218344 0.000000 21 C 4.714144 3.014986 2.496361 3.708415 1.398908 22 C 5.964683 4.392332 3.763901 2.446752 2.417191 23 C 6.305751 5.195449 4.257306 1.426996 2.791350 24 C 5.521199 4.938382 3.753459 2.446515 2.417699 25 C 4.140567 3.761339 2.479100 3.709100 1.398295 26 C 3.835225 6.192004 5.722690 10.257942 6.734675 27 C 4.828072 7.187828 6.530115 10.533959 7.362851 28 C 6.071541 8.466849 7.874737 11.876808 8.739054 29 C 6.522949 8.911690 8.507788 12.898497 9.517756 30 C 5.829227 8.135204 7.910538 12.682024 9.047037 31 C 4.500167 6.782145 6.560228 11.426201 7.714652 32 H 7.059463 8.501972 7.733314 10.105406 8.039400 33 H 5.474017 7.182330 7.017433 11.440132 8.010593 34 H 2.469950 4.213740 3.203086 7.088033 3.802413 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598742 2.934318 37 H 4.825405 2.718410 2.721981 4.570541 2.155826 38 H 6.851466 5.050176 4.634599 2.667578 3.396648 39 H 6.157543 5.876085 4.619405 2.667717 3.397234 40 H 3.756368 4.032722 2.677068 4.580231 2.144418 41 H 4.847868 7.102476 6.268466 9.800996 6.920232 42 H 7.580138 9.971450 9.579793 13.920800 10.586205 43 H 6.474693 8.684838 8.601674 13.554855 9.808986 44 H 3.044558 4.662540 4.599555 9.535200 5.743945 45 H 2.631908 3.930012 3.455326 7.854187 4.314590 46 H 2.745158 4.782286 4.140407 8.473150 5.014362 47 H 2.699074 4.526440 4.395805 9.382375 5.560924 48 H 3.427887 5.713580 5.374946 10.150561 6.475041 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782563 2.404152 1.382315 0.000000 26 C 8.015513 9.053796 8.999348 7.884714 6.674141 27 C 8.706529 9.618808 9.369065 8.138618 7.046368 28 C 10.083519 11.000287 10.732595 9.483804 8.412455 29 C 10.820377 11.833891 11.693967 10.504725 9.356087 30 C 10.279690 11.387062 11.407480 10.316206 9.085421 31 C 8.923720 10.050486 10.126334 9.084706 7.825764 32 H 8.967118 9.530806 9.244697 8.346188 7.705313 33 H 8.978140 10.028444 10.214507 9.380089 8.252346 34 H 5.149026 6.027437 5.843903 4.703070 3.517471 35 H 6.802511 8.064230 8.377822 7.511465 6.139640 36 H 2.909782 4.235107 5.267329 5.289126 4.294387 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399787 3.862694 39 H 3.863086 3.400098 2.151064 1.080277 2.141433 40 H 3.386450 3.862178 3.383943 2.136441 1.079648 41 H 8.286237 9.086863 8.705000 7.418135 6.423302 42 H 11.894932 12.899784 12.734091 11.525441 10.396524 43 H 10.990629 12.148210 12.253384 11.212065 9.951446 44 H 6.708066 7.877737 8.206488 7.445227 6.197406 45 H 5.310753 6.356167 6.568051 5.796426 4.630674 46 H 6.362620 7.338396 7.212651 6.061848 4.842135 47 H 6.749150 7.894670 8.044876 7.085408 5.784818 48 H 7.780647 8.868301 8.852766 7.736804 6.467258 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138008 5.136970 5.711868 6.258384 6.254004 33 H 3.394630 4.308576 4.738327 4.449555 3.558711 34 H 3.181728 3.591589 4.973239 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234993 8.256513 9.528803 9.938572 9.113658 37 H 8.326371 9.154263 10.513631 11.135892 10.473016 38 H 10.034475 10.646317 12.028707 12.830256 12.335290 39 H 8.100587 8.172226 9.469084 10.584133 10.535661 40 H 5.845209 6.097149 7.445358 8.444269 8.269809 41 H 2.141715 1.078127 2.141723 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899034 4.197838 5.176411 5.237203 4.263608 45 H 3.443740 4.433330 5.668827 6.124739 5.451741 46 H 3.360038 3.611660 4.716538 5.485210 5.324330 47 H 3.995923 4.610996 5.522543 5.912965 5.448127 48 H 2.664141 3.038843 3.795238 4.214879 3.949849 31 32 33 34 35 31 C 0.000000 32 H 5.716694 0.000000 33 H 2.932548 4.152789 0.000000 34 H 4.416177 5.389057 5.246801 0.000000 35 H 2.804369 7.004369 4.399139 3.488493 0.000000 36 H 7.763787 9.349470 8.016297 5.250131 5.199812 37 H 9.098952 9.416255 9.050851 5.696649 6.828917 38 H 10.984162 10.352388 10.832877 7.057487 8.936652 39 H 9.376931 8.350097 9.752487 4.963587 8.037998 40 H 7.066911 7.169597 7.724348 2.690458 5.584983 41 H 3.358331 5.064333 5.007934 3.154419 4.414022 42 H 3.376739 6.941861 5.223334 6.904352 5.947249 43 H 2.129389 6.932650 3.785541 6.532424 4.530594 44 H 2.972101 5.153432 2.541024 3.533779 2.451123 45 H 4.130978 4.682554 3.704981 2.395647 3.255620 46 H 4.353288 7.438518 6.392386 2.552620 3.054034 47 H 4.500944 8.579549 6.691704 3.836891 2.508507 48 H 3.199554 7.594899 5.775300 3.652366 2.478177 36 37 38 39 40 36 H 0.000000 37 H 2.263468 0.000000 38 H 4.686107 2.449296 0.000000 39 H 6.304115 4.943525 4.291544 0.000000 40 H 4.768873 4.285825 4.942319 2.465970 0.000000 41 H 8.175732 8.844731 10.138067 7.347778 5.422077 42 H 10.993777 12.213892 13.900922 11.566133 9.465787 43 H 9.610540 11.099403 13.062765 11.485267 9.182079 44 H 5.522534 6.719762 8.685249 7.982700 5.776778 45 H 4.826611 5.503629 7.206846 6.318063 4.271815 46 H 5.799904 6.801972 8.358402 6.287513 3.971086 47 H 5.429612 6.936430 8.818251 7.500123 5.133516 48 H 6.718168 8.072319 9.856952 7.990618 5.625262 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657837 6.246667 4.715720 0.000000 45 H 4.478371 7.181622 6.118491 1.767060 0.000000 46 H 3.371366 6.436864 6.187915 4.651678 4.332080 47 H 4.720073 6.816393 6.074733 4.766618 4.906495 48 H 3.315715 5.103958 4.705248 4.427656 4.777056 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768935 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704150 0.0657449 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629637914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231113106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000003 -0.000029 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000111 0.000005807 0.000002310 2 9 0.000002868 0.000004429 0.000002073 3 9 -0.000002888 -0.000002443 -0.000001272 4 8 -0.000001065 -0.000001354 -0.000000434 5 7 0.000004646 -0.000001377 0.000000268 6 7 0.000004751 -0.000003776 -0.000000924 7 7 0.000007425 -0.000003231 -0.000000237 8 7 -0.000001518 0.000001320 0.000000289 9 7 -0.000003789 -0.000007456 -0.000003508 10 6 0.000006276 -0.000004750 -0.000001118 11 6 0.000006699 -0.000000896 0.000000119 12 6 0.000003222 0.000000553 0.000000570 13 6 0.000000223 0.000000900 0.000000332 14 6 -0.000001040 0.000003294 0.000001157 15 6 -0.000004178 0.000003469 0.000000925 16 6 -0.000000955 0.000003000 0.000001183 17 6 -0.000000331 0.000004177 0.000001649 18 6 -0.000001097 0.000001687 0.000000374 19 6 -0.000002988 -0.000006114 -0.000002392 20 6 -0.000001644 -0.000000210 -0.000000196 21 6 -0.000000892 -0.000000023 -0.000000115 22 6 -0.000001508 -0.000001763 -0.000000945 23 6 -0.000002691 -0.000004013 -0.000001896 24 6 -0.000003614 -0.000004211 -0.000002249 25 6 -0.000002845 -0.000002408 -0.000001316 26 6 0.000000224 0.000000789 0.000000287 27 6 -0.000001231 -0.000000968 -0.000000499 28 6 -0.000001386 -0.000000791 -0.000000557 29 6 -0.000000049 0.000001021 0.000000378 30 6 0.000001363 0.000002742 0.000001257 31 6 0.000001411 0.000002657 0.000001033 32 1 0.000006680 -0.000006776 -0.000001827 33 1 0.000006951 0.000000908 0.000001198 34 1 -0.000001363 -0.000001132 -0.000000767 35 1 -0.000000125 0.000004824 0.000001859 36 1 0.000000184 0.000004927 0.000001970 37 1 0.000000205 0.000001669 0.000000663 38 1 -0.000000764 -0.000001689 -0.000000685 39 1 -0.000004443 -0.000005946 -0.000002835 40 1 -0.000003575 -0.000002572 -0.000001388 41 1 -0.000002373 -0.000002256 -0.000001141 42 1 -0.000000196 0.000001025 0.000000382 43 1 0.000002416 0.000004198 0.000001937 44 1 0.000004095 0.000002382 0.000001440 45 1 0.000003264 -0.000000012 0.000000380 46 1 -0.000005125 0.000001780 0.000000078 47 1 -0.000005067 0.000005110 0.000001378 48 1 -0.000004277 0.000003498 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007456 RMS 0.000002835 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 0.000000056 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= -2.86D-11 DEPred=-5.25D-11 R= 5.45D-01 Trust test= 5.45D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00231 0.00287 0.00357 0.00693 Eigenvalues --- 0.00842 0.01135 0.01354 0.01687 0.01761 Eigenvalues --- 0.01828 0.01892 0.01947 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02290 Eigenvalues --- 0.02301 0.02313 0.02318 0.02331 0.02540 Eigenvalues --- 0.02603 0.02681 0.03832 0.04716 0.04829 Eigenvalues --- 0.04966 0.05123 0.05379 0.05459 0.05591 Eigenvalues --- 0.05697 0.05932 0.05976 0.06553 0.06951 Eigenvalues --- 0.07558 0.08291 0.08470 0.09608 0.12745 Eigenvalues --- 0.14784 0.15537 0.15820 0.15899 0.15988 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16022 0.16082 0.16170 0.16454 0.17118 Eigenvalues --- 0.19201 0.19494 0.20801 0.22054 0.22260 Eigenvalues --- 0.22814 0.22909 0.23101 0.23623 0.24051 Eigenvalues --- 0.24282 0.24660 0.24957 0.25001 0.25077 Eigenvalues --- 0.25244 0.25748 0.25870 0.26422 0.26457 Eigenvalues --- 0.29542 0.30034 0.30528 0.31295 0.32505 Eigenvalues --- 0.33672 0.34160 0.34821 0.34941 0.34995 Eigenvalues --- 0.35055 0.35115 0.35355 0.35847 0.35950 Eigenvalues --- 0.35988 0.35999 0.36039 0.36072 0.36175 Eigenvalues --- 0.36410 0.36493 0.36629 0.37254 0.38587 Eigenvalues --- 0.39204 0.40261 0.41335 0.42361 0.42922 Eigenvalues --- 0.43175 0.43823 0.46099 0.46226 0.46909 Eigenvalues --- 0.47070 0.47362 0.47629 0.47979 0.48310 Eigenvalues --- 0.48845 0.49475 0.50605 0.52193 0.52790 Eigenvalues --- 0.53516 0.53814 0.54559 0.55839 0.60195 Eigenvalues --- 0.63655 0.67480 1.28931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-6.26822853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53387 0.46613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 -0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 -0.00000 0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 -0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 -0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94835 0.00000 0.00000 -0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83394 0.00000 -0.00000 0.00000 -0.00000 2.83394 R25 2.05905 0.00000 -0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77038 -0.00000 -0.00000 0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 0.00000 2.69663 R33 2.64355 -0.00000 -0.00000 0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 -0.00000 0.00000 0.00000 2.62674 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 -0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 -0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 0.00000 1.85417 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 -0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 -0.00000 0.00000 -0.00000 1.95802 A9 2.01149 0.00000 -0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 -0.00000 0.00000 2.12124 A11 2.15042 -0.00000 -0.00000 0.00000 -0.00000 2.15042 A12 1.92735 0.00000 0.00000 -0.00000 0.00000 1.92735 A13 2.13897 -0.00000 -0.00000 0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 -0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 0.00000 1.86743 A24 1.90081 -0.00000 -0.00000 0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 -0.00000 0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 0.00000 -0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 -0.00000 -0.00000 -0.00000 1.89858 A37 1.89720 -0.00000 -0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 -0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 -0.00000 0.00000 2.10520 A44 2.24844 -0.00000 -0.00000 0.00000 -0.00000 2.24844 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08565 0.00000 -0.00000 0.00000 -0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 0.00000 2.20821 A48 2.11559 -0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 -0.00000 -0.00000 0.00000 -0.00000 2.09202 A50 2.07558 0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09873 0.00000 -0.00000 0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 -0.00000 0.00000 2.07604 A54 2.08993 0.00000 -0.00000 0.00000 -0.00000 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-0.00094 D115 0.00434 -0.00000 -0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 -0.00000 0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 -0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.933430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103279 6.707133 2 9 0 -1.697543 11.031075 3.033322 3 9 0 2.321366 9.169070 -0.074001 4 8 0 1.177218 8.315203 4.492725 5 7 0 1.079593 11.286785 4.980641 6 7 0 2.365601 11.070320 5.324567 7 7 0 2.158136 13.025394 4.211689 8 7 0 -0.480596 7.326328 6.511786 9 7 0 3.577264 4.015160 12.028415 10 6 0 2.968221 12.140232 4.843179 11 6 0 0.976829 12.448663 4.315883 12 6 0 0.046931 10.313851 5.240962 13 6 0 0.063461 9.133609 4.239663 14 6 0 -1.258229 8.319405 4.395991 15 6 0 -1.262764 7.089756 3.487167 16 6 0 -1.428026 7.895496 5.824428 17 6 0 -2.170556 7.374858 8.072374 18 6 0 -0.877251 7.027812 7.795490 19 6 0 2.820840 4.525233 11.312936 20 6 0 0.069064 6.385242 8.712452 21 6 0 -0.209561 6.270279 10.078503 22 6 0 0.686216 5.659410 10.933961 23 6 0 1.889850 5.153201 10.432465 24 6 0 2.181561 5.265179 9.070341 25 6 0 1.275849 5.875791 8.223209 26 6 0 0.192922 9.629566 2.812041 27 6 0 1.221431 9.171281 1.995196 28 6 0 1.317934 9.627571 0.693812 29 6 0 0.424512 10.533184 0.153488 30 6 0 -0.603799 11.000365 0.960240 31 6 0 -0.697584 10.542476 2.259116 32 1 0 4.028989 12.289532 4.958801 33 1 0 0.036859 12.824720 3.947796 34 1 0 0.991239 7.853614 5.328403 35 1 0 -2.085158 8.975315 4.125432 36 1 0 -2.727372 7.232264 8.982117 37 1 0 -1.127927 6.671697 10.482407 38 1 0 0.464193 5.577225 11.987845 39 1 0 3.110994 4.872944 8.683940 40 1 0 1.495164 5.957246 7.169214 41 1 0 1.937574 8.464194 2.381882 42 1 0 0.535066 10.864573 -0.868055 43 1 0 -1.328202 11.713688 0.596322 44 1 0 -0.907535 10.831566 5.209662 45 1 0 0.199267 9.921148 6.243409 46 1 0 -0.412466 6.452171 3.721732 47 1 0 -2.178393 6.518456 3.627677 48 1 0 -1.197905 7.387588 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849857 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646903 4.215456 4.784679 0.000000 5 N 5.382715 3.401459 5.619264 3.012954 0.000000 6 N 6.202349 4.664813 5.723744 3.113661 1.348688 7 N 7.487714 4.498012 5.767583 4.819448 2.185705 8 N 2.551095 5.225497 7.390486 2.793354 4.523695 9 N 9.328336 12.568148 13.213953 9.002068 10.430053 10 C 7.364663 5.125931 5.781426 4.238084 2.077062 11 C 6.296878 3.287367 5.642215 4.142091 1.342544 12 C 3.966891 2.903665 5.893422 2.414954 1.442483 13 C 3.993458 2.856007 4.868993 1.405091 2.493539 14 C 2.844671 3.066434 5.789323 2.437371 3.822639 15 C 3.752943 3.991116 5.463649 2.909704 5.033106 16 C 1.731130 4.206515 7.104323 2.955822 4.301275 17 C 1.711847 6.243693 9.474174 4.990563 5.951928 18 C 2.538372 6.275129 8.760424 4.097130 5.467309 19 C 8.171537 11.458350 12.307601 7.973748 9.425948 20 C 3.975418 7.546998 9.488115 4.770624 6.242812 21 C 4.688142 8.632140 10.857345 6.107847 7.267424 22 C 6.059573 9.846684 11.669047 6.984543 8.201470 23 C 6.748998 10.107725 11.256076 6.766581 8.246196 24 C 6.283996 9.205357 9.943787 5.591594 7.362045 25 C 4.971912 7.896387 8.987908 4.458360 6.311229 26 C 5.204206 2.363694 3.615463 2.349699 2.869736 27 C 6.352235 3.613441 2.343382 2.640544 3.661742 28 C 7.503112 4.066477 1.344111 4.021672 4.602901 29 C 7.741098 3.611712 2.347469 4.931022 4.929346 30 C 6.834071 2.344119 3.602760 4.781272 4.368005 31 C 5.531436 1.355745 4.055088 3.669419 3.334525 32 H 8.284249 6.171252 6.162983 4.913768 3.115271 33 H 6.208588 2.657363 5.895558 4.683280 2.125866 34 H 4.138294 4.753231 5.717135 0.972631 3.451870 35 H 2.844977 2.359893 6.090175 3.348693 4.011224 36 H 2.442323 7.132999 10.547713 6.047580 6.851564 37 H 4.410410 8.649711 11.382981 6.625036 7.512763 38 H 6.752955 10.705188 12.721579 8.011351 9.059729 39 H 7.106797 9.642307 9.786815 5.758031 7.679738 40 H 4.915242 7.283043 7.966341 3.581151 5.776377 41 H 6.501206 4.497481 2.583700 2.248555 3.931501 42 H 8.765044 4.498112 2.587686 5.970729 5.889144 43 H 7.270206 2.557605 4.499306 5.745326 5.020156 44 H 3.696808 2.323870 6.411457 3.345485 2.051426 45 H 3.625118 3.890307 6.706609 2.569113 2.057796 46 H 4.223709 4.805382 5.409525 2.567569 5.213883 47 H 3.538253 4.576921 6.401250 3.903425 5.931437 48 H 4.648439 3.724790 4.678697 3.272054 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850547 6.688251 0.000000 9 N 9.807395 12.012471 7.606790 0.000000 10 C 1.318938 1.355924 6.152419 10.863487 0.000000 11 C 2.201354 1.318697 5.760590 11.720468 2.082982 12 C 2.440382 3.587346 3.289160 9.909908 3.468117 13 C 3.198080 4.419778 2.953778 9.960421 4.223937 14 C 4.643483 5.818234 2.463231 10.008118 5.715031 15 C 5.690867 6.889070 3.133061 10.287464 6.726612 16 C 4.972019 6.463539 1.301552 8.865629 6.189315 17 C 6.464024 8.097593 2.300816 7.744370 7.716444 18 C 5.741378 7.617624 1.376351 6.843714 7.045611 19 C 8.882904 11.095929 6.465034 1.159422 9.993383 20 C 6.221077 8.289313 2.455748 5.377766 7.516402 21 C 7.229922 9.255111 3.729634 4.819519 8.483117 22 C 7.972678 10.080338 4.867822 3.501363 9.181842 23 C 7.831300 10.037004 5.070820 2.586418 9.012303 24 C 6.911176 9.155762 4.228666 3.501534 8.108889 25 C 6.047546 8.245456 2.849232 4.820586 7.316553 26 C 3.620648 4.165660 4.409835 11.310034 4.258081 27 C 4.000023 4.543616 5.167237 11.523932 4.469558 28 C 4.962159 4.962519 6.509935 12.848228 5.123881 29 C 5.549450 5.068092 7.178516 13.908212 5.571917 30 C 5.279164 4.722387 6.658333 13.739682 5.397762 31 C 4.365629 4.258234 5.336281 12.502775 4.761128 32 H 2.094545 2.144705 6.883423 10.892600 1.077444 33 H 3.224353 2.147027 6.088852 12.467526 3.140560 34 H 3.498011 5.418118 1.960797 8.143182 4.745418 35 H 5.063223 5.866525 3.314885 10.914362 6.005706 36 H 7.351648 8.954637 3.340567 7.705720 8.582467 37 H 7.626004 9.512601 4.075955 5.620156 8.859131 38 H 8.842439 10.900150 5.825736 3.483232 10.019454 39 H 7.088616 9.347267 4.861775 3.484066 8.221028 40 H 5.504899 7.690592 2.492032 5.631934 6.768283 41 H 3.954048 4.919490 4.919186 10.748864 4.542408 42 H 6.460785 5.753894 8.246987 14.916044 6.337645 43 H 6.034434 5.190953 7.413506 14.629548 6.056152 44 H 3.283843 3.899637 3.763575 10.633541 4.107116 45 H 2.618754 4.195402 2.695798 8.930725 3.814720 46 H 5.622636 7.074977 2.924585 9.531944 6.711238 47 H 6.651825 7.841351 3.442856 10.486490 7.718124 48 H 5.879553 6.795510 4.132776 11.228138 6.760839 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892123 2.503785 1.499654 2.477765 17 C 7.054130 4.644547 4.772180 3.903883 4.682893 18 C 6.703052 4.263541 4.238305 3.656495 4.325980 19 C 10.730325 8.835811 8.880961 8.881368 9.192131 20 C 7.544463 5.242681 5.249704 4.912691 5.438172 21 C 8.531574 6.310156 6.508860 6.131034 6.725065 22 C 9.485640 7.381243 7.567794 7.321304 7.829377 23 C 9.563992 7.548534 7.584862 7.508280 7.869332 24 C 8.698200 6.686544 6.541142 6.558201 6.809132 25 C 7.652402 5.486384 5.286955 5.200039 5.508935 26 C 3.289887 2.527690 1.516852 2.516199 3.004239 27 C 4.023264 3.635921 2.525856 3.555028 3.567906 28 C 4.603728 4.771059 3.793516 4.696174 4.572017 29 C 4.615154 5.106179 4.334281 5.072599 5.081094 30 C 3.981996 4.383986 3.832053 4.406837 4.702389 31 C 3.266114 3.081880 2.546893 3.134103 3.707939 32 H 3.123195 4.454180 5.118830 6.635762 7.563466 33 H 1.077242 2.824330 3.702728 4.709139 5.898391 34 H 4.705303 2.636690 1.919508 2.479206 3.009013 35 H 4.634240 2.753523 2.157468 1.089601 2.153845 36 H 7.918691 5.584727 5.821918 4.936883 5.688573 37 H 8.708005 6.489863 6.815590 6.306852 7.009018 38 H 10.312054 8.254099 8.534797 8.253638 8.805206 39 H 9.001450 7.130642 6.869666 7.025291 7.144961 40 H 7.109758 4.979512 4.552068 4.566370 4.737743 41 H 4.532040 3.894882 2.722456 3.780312 3.654162 42 H 5.438539 6.153183 5.413634 6.115878 6.037334 43 H 4.437171 5.042144 4.676266 5.095442 5.453624 44 H 2.639066 1.086283 2.183298 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846547 4.213216 46 H 6.183936 4.175126 2.772159 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818474 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191998 5.722688 10.257943 6.734674 27 C 4.828071 7.187823 6.530110 10.533953 7.362845 28 C 6.071541 8.466844 7.874733 11.876801 8.739048 29 C 6.522949 8.911686 8.507785 12.898494 9.517753 30 C 5.829228 8.135200 7.910537 12.682027 9.047038 31 C 4.500167 6.782140 6.560228 11.426207 7.714655 32 H 7.059453 8.501924 7.733285 10.105395 8.039374 33 H 5.474019 7.182327 7.017442 11.440163 8.010609 34 H 2.469947 4.213731 3.203080 7.088033 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718413 2.721981 4.570542 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396647 39 H 6.157542 5.876083 4.619404 2.667717 3.397234 40 H 3.756367 4.032719 2.677066 4.580231 2.144418 41 H 4.847866 7.102470 6.268460 9.800985 6.920223 42 H 7.580137 9.971447 9.579791 13.920796 10.586202 43 H 6.474693 8.684834 8.601675 13.554861 9.808988 44 H 3.044561 4.662528 4.599562 9.535228 5.743960 45 H 2.631899 3.929982 3.455320 7.854212 4.314598 46 H 2.745156 4.782292 4.140398 8.473119 5.014344 47 H 2.699075 4.526457 4.395802 9.382349 5.560912 48 H 3.427887 5.713589 5.374942 10.150537 6.475029 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015503 9.053787 8.999349 7.884724 6.674152 27 C 8.706515 9.618795 9.369059 8.138621 7.046372 28 C 10.083506 11.000274 10.732588 9.483805 8.412458 29 C 10.820367 11.833881 11.693964 10.504730 9.356093 30 C 10.279682 11.387056 11.407483 10.316216 9.085431 31 C 8.923713 10.050482 10.126339 9.084719 7.825778 32 H 8.967054 9.530749 9.244681 8.346213 7.705336 33 H 8.978140 10.028451 10.214534 9.380131 8.252385 34 H 5.149012 6.027425 5.843901 4.703080 3.517483 35 H 6.802510 8.064230 8.377823 7.511466 6.139641 36 H 2.909785 4.235109 5.267328 5.289123 4.294384 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286220 9.086846 8.704990 7.418134 6.423303 42 H 11.894921 12.899773 12.734087 11.525444 10.396528 43 H 10.990624 12.148207 12.253389 11.212078 9.951458 44 H 6.708064 7.877743 8.206513 7.445267 6.197445 45 H 5.310737 6.356163 6.568072 5.796471 4.630717 46 H 6.362610 7.338380 7.212623 6.061810 4.842099 47 H 6.749152 7.894664 8.044853 7.085371 5.784783 48 H 7.780641 8.868289 8.852745 7.736775 6.467232 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138035 5.137005 5.711916 6.258438 6.254051 33 H 3.394599 4.308535 4.738283 4.449515 3.558680 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234985 8.256507 9.528799 9.938568 9.113653 37 H 8.326353 9.154243 10.513611 11.135875 10.473001 38 H 10.034462 10.646299 12.028689 12.830241 12.335279 39 H 8.100605 8.172236 9.469091 10.584144 10.535678 40 H 5.845231 6.097164 7.445369 8.444282 8.269828 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197837 5.176410 5.237201 4.263606 45 H 3.443741 4.433333 5.668830 6.124742 5.451743 46 H 3.360040 3.611662 4.716540 5.485213 5.324332 47 H 3.995923 4.610995 5.522542 5.912964 5.448126 48 H 2.664141 3.038842 3.795237 4.214878 3.949850 31 32 33 34 35 31 C 0.000000 32 H 5.716730 0.000000 33 H 2.932522 4.152789 0.000000 34 H 4.416178 5.389053 5.246790 0.000000 35 H 2.804370 7.004379 4.399140 3.488491 0.000000 36 H 7.763781 9.349409 8.016292 5.250121 5.199814 37 H 9.098937 9.416160 9.050832 5.696626 6.828915 38 H 10.984153 10.352308 10.832875 7.057470 8.936652 39 H 9.376952 8.350159 9.752543 4.963606 8.038000 40 H 7.066933 7.169661 7.724402 2.690490 5.584984 41 H 3.358331 5.064359 5.007893 3.154417 4.414021 42 H 3.376739 6.941920 5.223295 6.904351 5.947250 43 H 2.129389 6.932698 3.785520 6.532424 4.530594 44 H 2.972100 5.153432 2.541033 3.533785 2.451126 45 H 4.130979 4.682545 3.704990 2.395653 3.255614 46 H 4.353290 7.438524 6.392369 2.552611 3.054035 47 H 4.500943 8.579557 6.691695 3.836884 2.508507 48 H 3.199555 7.594917 5.775281 3.652357 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263477 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304111 4.943526 4.291545 0.000000 40 H 4.768867 4.285825 4.942319 2.465971 0.000000 41 H 8.175725 8.844708 10.138045 7.347784 5.422090 42 H 10.993774 12.213875 13.900907 11.566141 9.465798 43 H 9.610536 11.099390 13.062758 11.485286 9.182098 44 H 5.522518 6.719741 8.685245 7.982753 5.776833 45 H 4.826576 5.503588 7.206829 6.318125 4.271883 46 H 5.799913 6.801971 8.358390 6.287466 3.971037 47 H 5.429634 6.936446 8.818252 7.500074 5.133464 48 H 6.718180 8.072321 9.856945 7.990582 5.625227 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657836 6.246665 4.715719 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371368 6.436866 6.187917 4.651680 4.332075 47 H 4.720073 6.816392 6.074732 4.766621 4.906489 48 H 3.315713 5.103958 4.705249 4.427658 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629434041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6230909250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000008 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1212 314. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000255 0.000005721 0.000002267 2 9 0.000002952 0.000004332 0.000002017 3 9 -0.000002806 -0.000002486 -0.000001318 4 8 -0.000001116 -0.000001352 -0.000000651 5 7 0.000004715 -0.000001171 0.000000016 6 7 0.000004745 -0.000003859 -0.000000922 7 7 0.000007361 -0.000003235 -0.000000269 8 7 -0.000001344 0.000001298 0.000000231 9 7 -0.000003612 -0.000007551 -0.000003302 10 6 0.000006359 -0.000004716 -0.000001145 11 6 0.000006630 -0.000000836 0.000000415 12 6 0.000003171 0.000000561 0.000000603 13 6 0.000000283 0.000000725 0.000000255 14 6 -0.000001164 0.000003215 0.000001143 15 6 -0.000004120 0.000003458 0.000000860 16 6 -0.000001111 0.000003318 0.000001006 17 6 -0.000000348 0.000004142 0.000001520 18 6 -0.000001200 0.000001717 0.000000743 19 6 -0.000003487 -0.000005791 -0.000002935 20 6 -0.000001620 -0.000000238 -0.000000235 21 6 -0.000000873 -0.000000034 -0.000000053 22 6 -0.000001240 -0.000001943 -0.000000969 23 6 -0.000002596 -0.000004076 -0.000001791 24 6 -0.000003484 -0.000004278 -0.000001870 25 6 -0.000002876 -0.000002396 -0.000001276 26 6 0.000000146 0.000000884 0.000000279 27 6 -0.000001373 -0.000000872 -0.000000435 28 6 -0.000001325 -0.000000850 -0.000000422 29 6 -0.000000128 0.000001055 0.000000347 30 6 0.000001324 0.000002772 0.000001286 31 6 0.000001489 0.000002598 0.000001246 32 1 0.000006681 -0.000006810 -0.000001850 33 1 0.000006983 0.000000858 0.000001215 34 1 -0.000001336 -0.000001193 -0.000000631 35 1 -0.000000101 0.000004810 0.000001869 36 1 0.000000168 0.000004927 0.000001921 37 1 0.000000178 0.000001618 0.000000638 38 1 -0.000000791 -0.000001694 -0.000000774 39 1 -0.000004509 -0.000005881 -0.000002839 40 1 -0.000003561 -0.000002533 -0.000001453 41 1 -0.000002352 -0.000002310 -0.000001183 42 1 -0.000000205 0.000001039 0.000000348 43 1 0.000002441 0.000004198 0.000001914 44 1 0.000004128 0.000002391 0.000001414 45 1 0.000003190 0.000000065 0.000000448 46 1 -0.000005130 0.000001771 0.000000078 47 1 -0.000005080 0.000005103 0.000001375 48 1 -0.000004312 0.000003531 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007551 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000044 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 81 DE= -1.06D-10 DEPred=-2.93D-11 R= 3.60D+00 Trust test= 3.60D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00142 0.00233 0.00314 0.00374 0.00694 Eigenvalues --- 0.00841 0.01143 0.01358 0.01687 0.01764 Eigenvalues --- 0.01829 0.01897 0.01949 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02241 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02292 Eigenvalues --- 0.02302 0.02313 0.02318 0.02332 0.02558 Eigenvalues --- 0.02612 0.02688 0.03855 0.04718 0.04831 Eigenvalues --- 0.04974 0.05124 0.05381 0.05463 0.05595 Eigenvalues --- 0.05697 0.05971 0.05987 0.06563 0.07002 Eigenvalues --- 0.07573 0.08331 0.08484 0.09617 0.12770 Eigenvalues --- 0.14894 0.15564 0.15847 0.15896 0.15989 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16023 0.16086 0.16171 0.16482 0.17128 Eigenvalues --- 0.19216 0.19508 0.20870 0.22053 0.22251 Eigenvalues --- 0.22839 0.22903 0.23120 0.23626 0.24043 Eigenvalues --- 0.24291 0.24659 0.24961 0.25002 0.25076 Eigenvalues --- 0.25245 0.25745 0.25875 0.26462 0.26495 Eigenvalues --- 0.29597 0.30040 0.30522 0.31316 0.32538 Eigenvalues --- 0.33672 0.34138 0.34823 0.34948 0.35002 Eigenvalues --- 0.35059 0.35117 0.35361 0.35849 0.35950 Eigenvalues --- 0.35990 0.36000 0.36037 0.36075 0.36187 Eigenvalues --- 0.36412 0.36493 0.36633 0.37259 0.38569 Eigenvalues --- 0.39240 0.40305 0.41353 0.42369 0.42939 Eigenvalues --- 0.43205 0.43818 0.46122 0.46226 0.46929 Eigenvalues --- 0.47127 0.47375 0.47631 0.47978 0.48329 Eigenvalues --- 0.48847 0.49525 0.50594 0.52195 0.52835 Eigenvalues --- 0.53588 0.53831 0.54570 0.55830 0.60196 Eigenvalues --- 0.63627 0.67403 1.28931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.76984905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59012 0.40988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 -0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 0.00000 2.92502 R19 2.05278 0.00000 -0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 -0.00000 0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 -0.00000 0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 -0.00000 0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 -0.00000 0.00000 2.05668 R28 2.05700 -0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 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 0.000013 0.000004 NO Predicted change in Energy=-9.527519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902639 8.103268 6.707127 2 9 0 -1.697536 11.031080 3.033333 3 9 0 2.321359 9.169073 -0.074007 4 8 0 1.177217 8.315191 4.492718 5 7 0 1.079599 11.286778 4.980639 6 7 0 2.365613 11.070307 5.324541 7 7 0 2.158132 13.025395 4.211690 8 7 0 -0.480596 7.326327 6.511786 9 7 0 3.577264 4.015178 12.028427 10 6 0 2.968227 12.140224 4.843156 11 6 0 0.976826 12.448664 4.315896 12 6 0 0.046940 10.313842 5.240965 13 6 0 0.063464 9.133603 4.239662 14 6 0 -1.258230 8.319404 4.395990 15 6 0 -1.262770 7.089756 3.487163 16 6 0 -1.428026 7.895492 5.824426 17 6 0 -2.170560 7.374848 8.072369 18 6 0 -0.877253 7.027807 7.795488 19 6 0 2.820840 4.525246 11.312946 20 6 0 0.069062 6.385242 8.712453 21 6 0 -0.209569 6.270272 10.078502 22 6 0 0.686209 5.659408 10.933962 23 6 0 1.889849 5.153210 10.432472 24 6 0 2.181566 5.265194 9.070349 25 6 0 1.275853 5.875802 8.223215 26 6 0 0.192923 9.629565 2.812041 27 6 0 1.221429 9.171279 1.995192 28 6 0 1.317931 9.627575 0.693810 29 6 0 0.424512 10.533193 0.153492 30 6 0 -0.603796 11.000375 0.960248 31 6 0 -0.697581 10.542481 2.259122 32 1 0 4.028996 12.289521 4.958763 33 1 0 0.036851 12.824727 3.947829 34 1 0 0.991240 7.853604 5.328397 35 1 0 -2.085156 8.975317 4.125432 36 1 0 -2.727378 7.232250 8.982111 37 1 0 -1.127940 6.671682 10.482403 38 1 0 0.464181 5.577218 11.987845 39 1 0 3.111004 4.872967 8.683951 40 1 0 1.495173 5.957261 7.169220 41 1 0 1.937570 8.464188 2.381874 42 1 0 0.535065 10.864587 -0.868050 43 1 0 -1.328197 11.713702 0.596335 44 1 0 -0.907526 10.831556 5.209673 45 1 0 0.199283 9.921135 6.243410 46 1 0 -0.412474 6.452167 3.721727 47 1 0 -2.178401 6.518460 3.627672 48 1 0 -1.197909 7.387590 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849858 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646907 4.215455 4.784679 0.000000 5 N 5.382724 3.401450 5.619260 3.012959 0.000000 6 N 6.202366 4.664799 5.723720 3.113660 1.348688 7 N 7.487719 4.497999 5.767587 4.819459 2.185704 8 N 2.551095 5.225493 7.390490 2.793355 4.523692 9 N 9.328336 12.568139 13.213964 9.002069 10.430044 10 C 7.364677 5.125915 5.781408 4.238089 2.077062 11 C 6.296880 3.287359 5.642228 4.142103 1.342544 12 C 3.966899 2.903664 5.893421 2.414955 1.442483 13 C 3.993462 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752938 3.991117 5.463651 2.909702 5.033106 16 C 1.731130 4.206513 7.104324 2.955823 4.301277 17 C 1.711847 6.243691 9.474177 4.990567 5.951935 18 C 2.538372 6.275124 8.760429 4.097133 5.467310 19 C 8.171536 11.458341 12.307612 7.973750 9.425940 20 C 3.975418 7.546992 9.488121 4.770627 6.242810 21 C 4.688141 8.632135 10.857352 6.107852 7.267427 22 C 6.059572 9.846677 11.669056 6.984548 8.201470 23 C 6.748998 10.107717 11.256085 6.766583 8.246189 24 C 6.283997 9.205348 9.943795 5.591592 7.362033 25 C 4.971913 7.896380 8.987915 4.458358 6.311218 26 C 5.204208 2.363694 3.615463 2.349699 2.869732 27 C 6.352237 3.613440 2.343382 2.640545 3.661740 28 C 7.503113 4.066477 1.344111 4.021673 4.602897 29 C 7.741098 3.611712 2.347469 4.931022 4.929338 30 C 6.834071 2.344119 3.602760 4.781272 4.367996 31 C 5.531437 1.355745 4.055088 3.669419 3.334516 32 H 8.284266 6.171234 6.162954 4.913770 3.115271 33 H 6.208583 2.657362 5.895587 4.683294 2.125866 34 H 4.138299 4.753229 5.717137 0.972631 3.451872 35 H 2.844977 2.359893 6.090174 3.348693 4.011222 36 H 2.442323 7.132997 10.547716 6.047584 6.851573 37 H 4.410408 8.649707 11.382988 6.625043 7.512772 38 H 6.752954 10.705182 12.721589 8.011357 9.059732 39 H 7.106798 9.642297 9.786823 5.758027 7.679720 40 H 4.915244 7.283035 7.966346 3.581145 5.776361 41 H 6.501208 4.497481 2.583701 2.248555 3.931502 42 H 8.765044 4.498112 2.587686 5.970729 5.889136 43 H 7.270205 2.557605 4.499306 5.745326 5.020146 44 H 3.696810 2.323872 6.411460 3.345485 2.051426 45 H 3.625134 3.890308 6.706606 2.569111 2.057796 46 H 4.223703 4.805384 5.409531 2.567568 5.213885 47 H 3.538245 4.576922 6.401252 3.903424 5.931436 48 H 4.648435 3.724794 4.678697 3.272051 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688251 0.000000 9 N 9.807397 12.012465 7.606790 0.000000 10 C 1.318938 1.355924 6.152423 10.863489 0.000000 11 C 2.201354 1.318697 5.760586 11.720456 2.082982 12 C 2.440383 3.587347 3.289153 9.909894 3.468117 13 C 3.198074 4.419781 2.953776 9.960418 4.223935 14 C 4.643480 5.818234 2.463231 10.008119 5.715029 15 C 5.690861 6.889072 3.133066 10.287474 6.726609 16 C 4.972025 6.463540 1.301552 8.865630 6.189320 17 C 6.464043 8.097599 2.300816 7.744369 7.716460 18 C 5.741391 7.617626 1.376352 6.843714 7.045622 19 C 8.882907 11.095924 6.465034 1.159422 9.993387 20 C 6.221088 8.289313 2.455749 5.377766 7.516411 21 C 7.229941 9.255116 3.729635 4.819518 8.483134 22 C 7.972693 10.080341 4.867823 3.501363 9.181857 23 C 7.831305 10.037001 5.070821 2.586418 9.012309 24 C 6.911171 9.155754 4.228666 3.501534 8.108886 25 C 6.047543 8.245449 2.849233 4.820586 7.316550 26 C 3.620632 4.165660 4.409835 11.310034 4.258069 27 C 4.000003 4.543620 5.167239 11.523937 4.469545 28 C 4.962135 4.962520 6.509937 12.848234 5.123862 29 C 5.549424 5.068084 7.178517 13.908215 5.571893 30 C 5.279141 4.722375 6.658332 13.739680 5.397738 31 C 4.365610 4.258225 5.336280 12.502771 4.761109 32 H 2.094546 2.144705 6.883429 10.892610 1.077444 33 H 3.224353 2.147026 6.088845 12.467507 3.140560 34 H 3.498013 5.418126 1.960799 8.143183 4.745423 35 H 5.063219 5.866521 3.314885 10.914362 6.005701 36 H 7.351670 8.954644 3.340567 7.705719 8.582486 37 H 7.626031 9.512612 4.075956 5.620155 8.859155 38 H 8.842459 10.900155 5.825737 3.483232 10.019474 39 H 7.088601 9.347254 4.861776 3.484066 8.221016 40 H 5.504885 7.690580 2.492032 5.631933 6.768271 41 H 3.954032 4.919500 4.919190 10.748873 4.542401 42 H 6.460759 5.753885 8.246989 14.916048 6.337618 43 H 6.034411 5.190936 7.413505 14.629543 6.056126 44 H 3.283844 3.899635 3.763562 10.633520 4.107116 45 H 2.618759 4.195402 2.695792 8.930706 3.814723 46 H 5.622633 7.074984 2.924590 9.531956 6.711239 47 H 6.651822 7.841352 3.442862 10.486504 7.718122 48 H 5.879542 6.795511 4.132779 11.228147 6.760831 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439429 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866897 3.896908 2.549992 1.529058 0.000000 16 C 5.365665 2.892122 2.503785 1.499654 2.477765 17 C 7.054129 4.644550 4.772183 3.903882 4.682891 18 C 6.703049 4.263537 4.238305 3.656495 4.325982 19 C 10.730314 8.835797 8.880958 8.881369 9.192140 20 C 7.544457 5.242673 5.249703 4.912692 5.438177 21 C 8.531570 6.310153 6.508861 6.131034 6.725068 22 C 9.485634 7.381236 7.567794 7.321305 7.829382 23 C 9.563982 7.548522 7.584860 7.508282 7.869340 24 C 8.698187 6.686528 6.541137 6.558203 6.809143 25 C 7.652390 5.486369 5.286951 5.200040 5.508945 26 C 3.289894 2.527690 1.516852 2.516199 3.004240 27 C 4.023276 3.635920 2.525856 3.555028 3.567907 28 C 4.603738 4.771059 3.793516 4.696174 4.572020 29 C 4.615159 5.106178 4.334281 5.072600 5.081097 30 C 3.981995 4.383985 3.832053 4.406837 4.702392 31 C 3.266113 3.081878 2.546893 3.134103 3.707942 32 H 3.123194 4.454180 5.118826 6.635759 7.563461 33 H 1.077242 2.824331 3.702738 4.709142 5.898399 34 H 4.705310 2.636687 1.919508 2.479207 3.009014 35 H 4.634237 2.753524 2.157469 1.089601 2.153844 36 H 7.918691 5.584731 5.821921 4.936882 5.688570 37 H 8.708006 6.489865 6.815593 6.306852 7.009018 38 H 10.312050 8.254095 8.534799 8.253638 8.805210 39 H 9.001433 7.130622 6.869660 7.025293 7.144974 40 H 7.109744 4.979493 4.552060 4.566372 4.737756 41 H 4.532055 3.894882 2.722456 3.780313 3.654163 42 H 5.438543 6.153182 5.413634 6.115879 6.037337 43 H 4.437165 5.042142 4.676266 5.095443 5.453627 44 H 2.639064 1.086283 2.183298 2.663829 4.134526 45 H 3.272351 1.087347 2.157234 2.846550 4.213217 46 H 6.183944 4.175126 2.772160 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088348 48 H 5.818479 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014987 2.496360 3.708415 1.398908 22 C 5.964681 4.392332 3.763901 2.446753 2.417191 23 C 6.305750 5.195448 4.257306 1.426996 2.791349 24 C 5.521199 4.938381 3.753458 2.446515 2.417699 25 C 4.140568 3.761338 2.479099 3.709100 1.398295 26 C 3.835225 6.191999 5.722689 10.257943 6.734674 27 C 4.828072 7.187826 6.530113 10.533958 7.362849 28 C 6.071542 8.466846 7.874736 11.876807 8.739052 29 C 6.522949 8.911687 8.507787 12.898497 9.517755 30 C 5.829227 8.135199 7.910537 12.682026 9.047037 31 C 4.500166 6.782139 6.560226 11.426203 7.714652 32 H 7.059459 8.501944 7.733300 10.105407 8.039389 33 H 5.474015 7.182317 7.017432 11.440145 8.010596 34 H 2.469949 4.213736 3.203084 7.088033 3.802411 35 H 2.117645 4.259942 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825402 2.718412 2.721980 4.570541 2.155826 38 H 6.851465 5.050177 4.634599 2.667579 3.396647 39 H 6.157543 5.876084 4.619404 2.667717 3.397234 40 H 3.756369 4.032720 2.677067 4.580231 2.144418 41 H 4.847868 7.102474 6.268465 9.800994 6.920229 42 H 7.580138 9.971448 9.579792 13.920799 10.586204 43 H 6.474692 8.684833 8.601673 13.554857 9.808986 44 H 3.044555 4.662523 4.599551 9.535208 5.743945 45 H 2.631903 3.929991 3.455319 7.854195 4.314589 46 H 2.745155 4.782290 4.140400 8.473131 5.014350 47 H 2.699075 4.526454 4.395806 9.382363 5.560920 48 H 3.427887 5.713587 5.374944 10.150546 6.475034 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782563 2.404152 1.382314 0.000000 26 C 8.015504 9.053788 8.999348 7.884722 6.674150 27 C 8.706521 9.618800 9.369063 8.138624 7.046375 28 C 10.083511 11.000279 10.732593 9.483809 8.412462 29 C 10.820369 11.833884 11.693967 10.504732 9.356094 30 C 10.279682 11.387055 11.407481 10.316214 9.085429 31 C 8.923712 10.050479 10.126336 9.084715 7.825774 32 H 8.967080 9.530773 9.244694 8.346215 7.705338 33 H 8.978127 10.028436 10.214517 9.380114 8.252370 34 H 5.149017 6.027429 5.843903 4.703078 3.517481 35 H 6.802509 8.064229 8.377822 7.511466 6.139641 36 H 2.909784 4.235108 5.267328 5.289124 4.294384 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399787 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286228 9.086854 8.704997 7.418140 6.423307 42 H 11.894924 12.899776 12.734090 11.525447 10.396530 43 H 10.990622 12.148204 12.253386 11.212074 9.951455 44 H 6.708052 7.877728 8.206494 7.445246 6.197425 45 H 5.310734 6.356155 6.568056 5.796449 4.630697 46 H 6.362614 7.338386 7.212633 6.061823 4.842111 47 H 6.749156 7.894671 8.044865 7.085387 5.784798 48 H 7.780644 8.868294 8.852753 7.736785 6.467241 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138019 5.136985 5.711888 6.258404 6.254021 33 H 3.394618 4.308560 4.738311 4.449539 3.558697 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234987 8.256509 9.528801 9.938569 9.113652 37 H 8.326356 9.154249 10.513617 11.135878 10.473001 38 H 10.034464 10.646305 12.028695 12.830244 12.335279 39 H 8.100602 8.172238 9.469095 10.584146 10.535676 40 H 5.845227 6.097165 7.445372 8.444283 8.269825 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237204 4.263609 45 H 3.443740 4.433330 5.668828 6.124740 5.451742 46 H 3.360043 3.611666 4.716545 5.485218 5.324337 47 H 3.995924 4.610996 5.522543 5.912966 5.448128 48 H 2.664142 3.038841 3.795238 4.214882 3.949855 31 32 33 34 35 31 C 0.000000 32 H 5.716707 0.000000 33 H 2.932536 4.152789 0.000000 34 H 4.416178 5.389058 5.246798 0.000000 35 H 2.804369 7.004374 4.399138 3.488492 0.000000 36 H 7.763780 9.349434 8.016281 5.250126 5.199813 37 H 9.098937 9.416194 9.050821 5.696634 6.828914 38 H 10.984151 10.352338 10.832860 7.057476 8.936650 39 H 9.376947 8.350150 9.752525 4.963601 8.038000 40 H 7.066928 7.169652 7.724387 2.690483 5.584985 41 H 3.358331 5.064346 5.007918 3.154418 4.414021 42 H 3.376739 6.941883 5.223318 6.904352 5.947249 43 H 2.129389 6.932666 3.785531 6.532424 4.530593 44 H 2.972103 5.153432 2.541029 3.533780 2.451125 45 H 4.130979 4.682549 3.704986 2.395648 3.255620 46 H 4.353293 7.438523 6.392381 2.552612 3.054035 47 H 4.500945 8.579553 6.691700 3.836887 2.508507 48 H 3.199559 7.594905 5.775294 3.652357 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263474 0.000000 38 H 4.686109 2.449297 0.000000 39 H 6.304111 4.943526 4.291544 0.000000 40 H 4.768869 4.285825 4.942319 2.465971 0.000000 41 H 8.175729 8.844716 10.138055 7.347789 5.422093 42 H 10.993774 12.213878 13.900911 11.566144 9.465800 43 H 9.610534 11.099388 13.062755 11.485282 9.182094 44 H 5.522513 6.719734 8.685232 7.982730 5.776811 45 H 4.826586 5.503593 7.206825 6.318098 4.271857 46 H 5.799910 6.801971 8.358395 6.287483 3.971053 47 H 5.429630 6.936445 8.818257 7.500094 5.133483 48 H 6.718178 8.072321 9.856949 7.990594 5.625238 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246669 4.715722 0.000000 45 H 4.478370 7.181623 6.118492 1.767061 0.000000 46 H 3.371371 6.436873 6.187922 4.651678 4.332075 47 H 4.720073 6.816395 6.074734 4.766618 4.906492 48 H 3.315710 5.103961 4.705254 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631267754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232742918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000008 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3251. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3251. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2895 2722. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000057 0.000005805 0.000002239 2 9 0.000002911 0.000004327 0.000002047 3 9 -0.000002824 -0.000002482 -0.000001278 4 8 -0.000001076 -0.000001357 -0.000000697 5 7 0.000004815 -0.000001413 0.000000148 6 7 0.000004551 -0.000003674 -0.000000928 7 7 0.000007638 -0.000003058 -0.000000379 8 7 -0.000001534 0.000001258 0.000000395 9 7 -0.000003659 -0.000007543 -0.000003357 10 6 0.000006341 -0.000004818 -0.000001066 11 6 0.000006463 -0.000001040 0.000000406 12 6 0.000003225 0.000000658 0.000000622 13 6 0.000000226 0.000000826 0.000000380 14 6 -0.000001157 0.000003202 0.000001077 15 6 -0.000004115 0.000003404 0.000000810 16 6 -0.000000825 0.000003215 0.000001227 17 6 -0.000000190 0.000004110 0.000001597 18 6 -0.000001023 0.000001770 0.000000406 19 6 -0.000003139 -0.000006000 -0.000002601 20 6 -0.000001654 -0.000000221 -0.000000322 21 6 -0.000000861 0.000000012 -0.000000119 22 6 -0.000001458 -0.000001842 -0.000000830 23 6 -0.000002735 -0.000003997 -0.000001906 24 6 -0.000003469 -0.000004248 -0.000002185 25 6 -0.000002997 -0.000002366 -0.000001278 26 6 0.000000121 0.000000820 0.000000394 27 6 -0.000001309 -0.000000875 -0.000000515 28 6 -0.000001403 -0.000000740 -0.000000536 29 6 -0.000000099 0.000000986 0.000000427 30 6 0.000001378 0.000002746 0.000001215 31 6 0.000001492 0.000002634 0.000001169 32 1 0.000006683 -0.000006795 -0.000001837 33 1 0.000006915 0.000000915 0.000001145 34 1 -0.000001361 -0.000001216 -0.000000620 35 1 -0.000000118 0.000004820 0.000001853 36 1 0.000000121 0.000004937 0.000001945 37 1 0.000000190 0.000001626 0.000000652 38 1 -0.000000760 -0.000001688 -0.000000749 39 1 -0.000004485 -0.000005932 -0.000002823 40 1 -0.000003571 -0.000002565 -0.000001393 41 1 -0.000002328 -0.000002331 -0.000001159 42 1 -0.000000215 0.000001026 0.000000389 43 1 0.000002436 0.000004190 0.000001913 44 1 0.000004172 0.000002388 0.000001432 45 1 0.000003166 0.000000087 0.000000361 46 1 -0.000005141 0.000001787 0.000000083 47 1 -0.000005080 0.000005116 0.000001382 48 1 -0.000004317 0.000003538 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007638 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000036 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 DE= 1.86D-11 DEPred=-9.53D-12 R=-1.96D+00 Trust test=-1.96D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00202 0.00230 0.00290 0.00355 0.00690 Eigenvalues --- 0.00845 0.01134 0.01356 0.01686 0.01758 Eigenvalues --- 0.01826 0.01890 0.01947 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02290 Eigenvalues --- 0.02301 0.02313 0.02318 0.02332 0.02543 Eigenvalues --- 0.02604 0.02679 0.03822 0.04717 0.04828 Eigenvalues --- 0.04961 0.05123 0.05379 0.05458 0.05592 Eigenvalues --- 0.05697 0.05940 0.05979 0.06554 0.06916 Eigenvalues --- 0.07558 0.08282 0.08463 0.09608 0.12751 Eigenvalues --- 0.14800 0.15523 0.15820 0.15899 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16022 0.16083 0.16170 0.16453 0.17124 Eigenvalues --- 0.19203 0.19499 0.20896 0.22053 0.22255 Eigenvalues --- 0.22798 0.22895 0.23113 0.23623 0.24049 Eigenvalues --- 0.24284 0.24662 0.24962 0.25002 0.25062 Eigenvalues --- 0.25250 0.25746 0.25860 0.26394 0.26463 Eigenvalues --- 0.29525 0.30044 0.30522 0.31270 0.32485 Eigenvalues --- 0.33657 0.34156 0.34817 0.34939 0.34995 Eigenvalues --- 0.35052 0.35114 0.35356 0.35846 0.35950 Eigenvalues --- 0.35989 0.36000 0.36039 0.36068 0.36175 Eigenvalues --- 0.36410 0.36493 0.36625 0.37267 0.38588 Eigenvalues --- 0.39223 0.40269 0.41380 0.42364 0.42921 Eigenvalues --- 0.43187 0.43816 0.46102 0.46223 0.46888 Eigenvalues --- 0.47061 0.47357 0.47629 0.47974 0.48318 Eigenvalues --- 0.48845 0.49473 0.50607 0.52170 0.52773 Eigenvalues --- 0.53519 0.53827 0.54570 0.55841 0.60196 Eigenvalues --- 0.63653 0.67527 1.28910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.46012714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02207053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000038 0.000004 NO Predicted change in Energy=-1.594557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902626 8.103299 6.707140 2 9 0 -1.697555 11.031063 3.033309 3 9 0 2.321381 9.169077 -0.073991 4 8 0 1.177220 8.315217 4.492733 5 7 0 1.079578 11.286794 4.980646 6 7 0 2.365581 11.070340 5.324598 7 7 0 2.158127 13.025400 4.211693 8 7 0 -0.480595 7.326324 6.511783 9 7 0 3.577260 4.015130 12.028398 10 6 0 2.968205 12.140249 4.843209 11 6 0 0.976821 12.448664 4.315873 12 6 0 0.046916 10.313859 5.240960 13 6 0 0.063459 9.133614 4.239664 14 6 0 -1.258227 8.319402 4.395989 15 6 0 -1.262749 7.089749 3.487170 16 6 0 -1.428024 7.895497 5.824428 17 6 0 -2.170546 7.374879 8.072381 18 6 0 -0.877246 7.027818 7.795491 19 6 0 2.820838 4.525210 11.312923 20 6 0 0.069067 6.385243 8.712450 21 6 0 -0.209538 6.270313 10.078508 22 6 0 0.686237 5.659436 10.933962 23 6 0 1.889849 5.153187 10.432456 24 6 0 2.181541 5.265132 9.070324 25 6 0 1.275831 5.875752 8.223197 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221438 9.171287 1.995202 28 6 0 1.317943 9.627573 0.693816 29 6 0 0.424516 10.533177 0.153486 30 6 0 -0.603801 11.000354 0.960231 31 6 0 -0.697589 10.542468 2.259108 32 1 0 4.028970 12.289555 4.958849 33 1 0 0.036856 12.824712 3.947764 34 1 0 0.991240 7.853625 5.328409 35 1 0 -2.085159 8.975305 4.125425 36 1 0 -2.727358 7.232292 8.982128 37 1 0 -1.127887 6.671764 10.482419 38 1 0 0.464230 5.577278 11.987851 39 1 0 3.110957 4.872865 8.683916 40 1 0 1.495129 5.957182 7.169196 41 1 0 1.937585 8.464207 2.381893 42 1 0 0.535072 10.864564 -0.868058 43 1 0 -1.328208 11.713669 0.596308 44 1 0 -0.907551 10.831570 5.209650 45 1 0 0.199245 9.921158 6.243409 46 1 0 -0.412449 6.452170 3.721742 47 1 0 -2.178376 6.518444 3.627677 48 1 0 -1.197886 7.387578 2.442200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849848 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215455 4.784678 0.000000 5 N 5.382691 3.401468 5.619266 3.012949 0.000000 6 N 6.202318 4.664827 5.723767 3.113663 1.348688 7 N 7.487693 4.498027 5.767579 4.819438 2.185705 8 N 2.551095 5.225502 7.390483 2.793354 4.523699 9 N 9.328335 12.568159 13.213941 9.002066 10.430069 10 C 7.364635 5.125948 5.781444 4.238080 2.077062 11 C 6.296861 3.287377 5.642202 4.142080 1.342544 12 C 3.966869 2.903666 5.893422 2.414954 1.442483 13 C 3.993450 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437372 3.822640 15 C 3.752956 3.991115 5.463649 2.909704 5.033106 16 C 1.731130 4.206515 7.104322 2.955820 4.301271 17 C 1.711847 6.243688 9.474171 4.990556 5.951908 18 C 2.538372 6.275129 8.760420 4.097126 5.467302 19 C 8.171536 11.458360 12.307590 7.973747 9.425962 20 C 3.975418 7.547002 9.488108 4.770620 6.242812 21 C 4.688143 8.632135 10.857330 6.107833 7.267400 22 C 6.059574 9.846682 11.669032 6.984531 8.201454 23 C 6.748997 10.107733 11.256066 6.766579 8.246206 24 C 6.283994 9.205373 9.943784 5.591603 7.362079 25 C 4.971910 7.896403 8.987908 4.458371 6.311262 26 C 5.204200 2.363694 3.615463 2.349699 2.869740 27 C 6.352232 3.613441 2.343382 2.640544 3.661744 28 C 7.503110 4.066477 1.344111 4.021672 4.602906 29 C 7.741095 3.611711 2.347469 4.931022 4.929353 30 C 6.834067 2.344118 3.602760 4.781272 4.368014 31 C 5.531430 1.355745 4.055088 3.669419 3.334533 32 H 8.284218 6.171271 6.163012 4.913766 3.115271 33 H 6.208578 2.657364 5.895527 4.683264 2.125865 34 H 4.138288 4.753232 5.717133 0.972631 3.451868 35 H 2.844977 2.359893 6.090176 3.348693 4.011227 36 H 2.442323 7.132994 10.547710 6.047572 6.851541 37 H 4.410411 8.649696 11.382961 6.625013 7.512717 38 H 6.752956 10.705181 12.721559 8.011334 9.059700 39 H 7.106795 9.642331 9.786818 5.758050 7.679792 40 H 4.915238 7.283067 7.966349 3.581180 5.776435 41 H 6.501204 4.497481 2.583701 2.248554 3.931500 42 H 8.765042 4.498112 2.587686 5.970729 5.889151 43 H 7.270201 2.557605 4.499306 5.745326 5.020166 44 H 3.696791 2.323868 6.411454 3.345485 2.051427 45 H 3.625087 3.890305 6.706611 2.569115 2.057795 46 H 4.223720 4.805382 5.409528 2.567571 5.213883 47 H 3.538276 4.576919 6.401250 3.903426 5.931437 48 H 4.648452 3.724790 4.678696 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850545 6.688254 0.000000 9 N 9.807400 12.012484 7.606788 0.000000 10 C 1.318938 1.355924 6.152417 10.863491 0.000000 11 C 2.201354 1.318696 5.760596 11.720488 2.082982 12 C 2.440382 3.587346 3.289169 9.909926 3.468117 13 C 3.198086 4.419775 2.953781 9.960424 4.223940 14 C 4.643485 5.818235 2.463230 10.008114 5.715033 15 C 5.690872 6.889069 3.133053 10.287446 6.726616 16 C 4.972011 6.463536 1.301552 8.865628 6.189308 17 C 6.463991 8.097574 2.300816 7.744369 7.716415 18 C 5.741360 7.617616 1.376351 6.843714 7.045595 19 C 8.882907 11.095940 6.465032 1.159422 9.993385 20 C 6.221065 8.289310 2.455748 5.377765 7.516390 21 C 7.229880 9.255083 3.729632 4.819519 8.483075 22 C 7.972643 10.080316 4.867820 3.501363 9.181807 23 C 7.831298 10.037011 5.070819 2.586418 9.012301 24 C 6.911207 9.155796 4.228665 3.501534 8.108919 25 C 6.047576 8.245488 2.849232 4.820586 7.316581 26 C 3.620665 4.165662 4.409836 11.310035 4.258094 27 C 4.000043 4.543611 5.167235 11.523927 4.469572 28 C 4.962183 4.962519 6.509933 12.848221 5.123901 29 C 5.549475 5.068099 7.178516 13.908209 5.571942 30 C 5.279187 4.722400 6.658334 13.739685 5.397787 31 C 4.365648 4.258245 5.336283 12.502780 4.761147 32 H 2.094546 2.144705 6.883418 10.892598 1.077444 33 H 3.224353 2.147027 6.088861 12.467552 3.140560 34 H 3.498011 5.418111 1.960796 8.143181 4.745414 35 H 5.063227 5.866531 3.314886 10.914362 6.005712 36 H 7.351609 8.954614 3.340567 7.705719 8.582431 37 H 7.625936 9.512548 4.075951 5.620156 8.859062 38 H 8.842388 10.900112 5.825734 3.483232 10.019401 39 H 7.088674 9.347325 4.861776 3.484065 8.221087 40 H 5.504963 7.690650 2.492033 5.631934 6.768344 41 H 3.954063 4.919480 4.919184 10.748855 4.542415 42 H 6.460812 5.753902 8.246986 14.916039 6.337671 43 H 6.034457 5.190971 7.413508 14.629553 6.056179 44 H 3.283841 3.899639 3.763588 10.633565 4.107116 45 H 2.618748 4.195403 2.695807 8.930748 3.814717 46 H 5.622640 7.074974 2.924572 9.531919 6.711240 47 H 6.651829 7.841352 3.442847 10.486469 7.718128 48 H 5.879562 6.795510 4.132768 11.228118 6.760846 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439418 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866890 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503784 1.499654 2.477765 17 C 7.054117 4.644533 4.772174 3.903883 4.682900 18 C 6.703050 4.263540 4.238302 3.656494 4.325977 19 C 10.730342 8.835827 8.880964 8.881364 9.192114 20 C 7.544468 5.242687 5.249704 4.912689 5.438163 21 C 8.531556 6.310143 6.508849 6.131030 6.725063 22 C 9.485629 7.381237 7.567786 7.321301 7.829371 23 C 9.564006 7.548548 7.584865 7.508277 7.869317 24 C 8.698235 6.686576 6.541154 6.558199 6.809110 25 C 7.652435 5.486416 5.286969 5.200037 5.508913 26 C 3.289881 2.527691 1.516852 2.516200 3.004239 27 C 4.023252 3.635921 2.525856 3.555029 3.567907 28 C 4.603717 4.771060 3.793516 4.696174 4.572018 29 C 4.615149 5.106180 4.334281 5.072599 5.081094 30 C 3.981997 4.383987 3.832053 4.406837 4.702389 31 C 3.266116 3.081880 2.546893 3.134103 3.707939 32 H 3.123195 4.454179 5.118834 6.635765 7.563472 33 H 1.077242 2.824330 3.702718 4.709137 5.898383 34 H 4.705297 2.636693 1.919509 2.479205 3.009009 35 H 4.634244 2.753523 2.157469 1.089601 2.153845 36 H 7.918676 5.584710 5.821911 4.936883 5.688581 37 H 8.707966 6.489831 6.815570 6.306847 7.009023 38 H 10.312030 8.254084 8.534785 8.253634 8.805203 39 H 9.001504 7.130688 6.869687 7.025290 7.144932 40 H 7.109813 4.979564 4.552094 4.566369 4.737712 41 H 4.532024 3.894882 2.722456 3.780313 3.654164 42 H 5.438534 6.153184 5.413634 6.115878 6.037334 43 H 4.437177 5.042145 4.676266 5.095442 5.453623 44 H 2.639070 1.086283 2.183298 2.663834 4.134529 45 H 3.272355 1.087347 2.157234 2.846543 4.213212 46 H 6.183931 4.175127 2.772160 2.157894 1.088367 47 H 6.752510 4.686126 3.498494 2.163429 1.088348 48 H 5.818470 4.236237 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734672 27 C 4.828070 7.187819 6.530106 10.533947 7.362841 28 C 6.071540 8.466841 7.874729 11.876794 8.739044 29 C 6.522948 8.911683 8.507783 12.898491 9.517751 30 C 5.829227 8.135196 7.910536 12.682029 9.047038 31 C 4.500166 6.782135 6.560227 11.426211 7.714655 32 H 7.059444 8.501889 7.733263 10.105390 8.039356 33 H 5.474021 7.182323 7.017447 11.440186 8.010620 34 H 2.469945 4.213724 3.203075 7.088031 3.802405 35 H 2.117646 4.259943 4.326793 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718417 2.721980 4.570542 2.155825 38 H 6.851463 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032714 2.677065 4.580232 2.144417 41 H 4.847865 7.102466 6.268455 9.800976 6.920217 42 H 7.580137 9.971445 9.579788 13.920792 10.586199 43 H 6.474692 8.684831 8.601674 13.554865 9.808989 44 H 3.044564 4.662521 4.599567 9.535251 5.743972 45 H 2.631892 3.929960 3.455316 7.854234 4.314604 46 H 2.745155 4.782296 4.140392 8.473096 5.014330 47 H 2.699077 4.526470 4.395802 9.382331 5.560905 48 H 3.427887 5.713595 5.374939 10.150519 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015492 9.053779 8.999348 7.884733 6.674161 27 C 8.706503 9.618782 9.369053 8.138624 7.046377 28 C 10.083493 11.000261 10.732582 9.483806 8.412461 29 C 10.820356 11.833872 11.693961 10.504734 9.356098 30 C 10.279674 11.387050 11.407484 10.316225 9.085440 31 C 8.923705 10.050476 10.126342 9.084731 7.825789 32 H 8.967003 9.530704 9.244672 8.346241 7.705362 33 H 8.978134 10.028451 10.214554 9.380168 8.252419 34 H 5.148999 6.027414 5.843899 4.703089 3.517495 35 H 6.802509 8.064230 8.377823 7.511467 6.139643 36 H 2.909789 4.235111 5.267327 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286205 9.086831 8.704981 7.418134 6.423305 42 H 11.894910 12.899763 12.734083 11.525447 10.396532 43 H 10.990617 12.148202 12.253392 11.212088 9.951468 44 H 6.708060 7.877746 8.206533 7.445303 6.197479 45 H 5.310721 6.356157 6.568090 5.796510 4.630757 46 H 6.362604 7.338369 7.212601 6.061780 4.842070 47 H 6.749156 7.894663 8.044837 7.085342 5.784756 48 H 7.780637 8.868282 8.852729 7.736752 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138053 5.137026 5.711945 6.258471 6.254083 33 H 3.394580 4.308509 4.738255 4.449490 3.558662 34 H 3.181728 3.591587 4.973236 5.854998 5.614894 35 H 2.709740 3.938254 4.876730 4.949923 4.039021 36 H 7.234980 8.256502 9.528795 9.938565 9.113649 37 H 8.326334 9.154223 10.513593 11.135858 10.472985 38 H 10.034449 10.646282 12.028672 12.830227 12.335268 39 H 8.100621 8.172246 9.469099 10.584155 10.535694 40 H 5.845251 6.097179 7.445381 8.444296 8.269845 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899031 4.197834 5.176407 5.237198 4.263603 45 H 3.443741 4.433334 5.668832 6.124743 5.451744 46 H 3.360042 3.611665 4.716542 5.485215 5.324334 47 H 3.995923 4.610996 5.522541 5.912963 5.448124 48 H 2.664140 3.038841 3.795236 4.214877 3.949850 31 32 33 34 35 31 C 0.000000 32 H 5.716753 0.000000 33 H 2.932508 4.152789 0.000000 34 H 4.416178 5.389049 5.246783 0.000000 35 H 2.804370 7.004386 4.399142 3.488491 0.000000 36 H 7.763776 9.349366 8.016287 5.250113 5.199815 37 H 9.098920 9.416080 9.050807 5.696605 6.828912 38 H 10.984142 10.352242 10.832865 7.057455 8.936650 39 H 9.376970 8.350219 9.752595 4.963623 8.038002 40 H 7.066953 7.169723 7.724452 2.690520 5.584986 41 H 3.358331 5.064373 5.007866 3.154415 4.414022 42 H 3.376739 6.941957 5.223270 6.904350 5.947250 43 H 2.129389 6.932731 3.785508 6.532424 4.530594 44 H 2.972097 5.153431 2.541038 3.533790 2.451128 45 H 4.130979 4.682541 3.704994 2.395658 3.255610 46 H 4.353291 7.438528 6.392359 2.552606 3.054035 47 H 4.500942 8.579561 6.691690 3.836882 2.508507 48 H 3.199555 7.594927 5.775269 3.652352 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768861 4.285824 4.942320 2.465972 0.000000 41 H 8.175720 8.844687 10.138026 7.347791 5.422104 42 H 10.993771 12.213858 13.900893 11.566151 9.465810 43 H 9.610532 11.099375 13.062748 11.485303 9.182115 44 H 5.522508 6.719719 8.685240 7.982800 5.776881 45 H 4.826550 5.503548 7.206812 6.318181 4.271944 46 H 5.799919 6.801972 8.358383 6.287429 3.970996 47 H 5.429650 6.936463 8.818258 7.500035 5.133421 48 H 6.718188 8.072324 9.856941 7.990553 5.625198 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246662 4.715716 0.000000 45 H 4.478374 7.181626 6.118493 1.767061 0.000000 46 H 3.371371 6.436868 6.187918 4.651682 4.332073 47 H 4.720074 6.816391 6.074730 4.766623 4.906485 48 H 3.315712 5.103957 4.705248 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704149 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630082425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231557641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 465. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3472. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000136 0.000005747 0.000002235 2 9 0.000002977 0.000004327 0.000001986 3 9 -0.000002749 -0.000002512 -0.000001347 4 8 -0.000001014 -0.000001314 -0.000000700 5 7 0.000005035 -0.000001140 0.000000005 6 7 0.000004649 -0.000003859 -0.000000931 7 7 0.000007429 -0.000003065 -0.000000331 8 7 -0.000001511 0.000001308 0.000000336 9 7 -0.000003656 -0.000007524 -0.000003350 10 6 0.000006276 -0.000004835 -0.000001078 11 6 0.000006417 -0.000001048 0.000000459 12 6 0.000003183 0.000000584 0.000000633 13 6 0.000000182 0.000000671 0.000000266 14 6 -0.000001100 0.000003320 0.000001131 15 6 -0.000004155 0.000003417 0.000000832 16 6 -0.000000952 0.000003217 0.000001129 17 6 -0.000000272 0.000004078 0.000001546 18 6 -0.000001065 0.000001742 0.000000599 19 6 -0.000003260 -0.000005932 -0.000002714 20 6 -0.000001645 -0.000000230 -0.000000280 21 6 -0.000000874 -0.000000011 -0.000000111 22 6 -0.000001406 -0.000001875 -0.000000890 23 6 -0.000002666 -0.000004033 -0.000001898 24 6 -0.000003437 -0.000004266 -0.000002040 25 6 -0.000002953 -0.000002352 -0.000001273 26 6 0.000000169 0.000000891 0.000000317 27 6 -0.000001323 -0.000000890 -0.000000454 28 6 -0.000001421 -0.000000791 -0.000000386 29 6 -0.000000073 0.000001025 0.000000331 30 6 0.000001322 0.000002781 0.000001284 31 6 0.000001407 0.000002655 0.000001234 32 1 0.000006698 -0.000006801 -0.000001856 33 1 0.000006992 0.000000918 0.000001197 34 1 -0.000001376 -0.000001247 -0.000000563 35 1 -0.000000115 0.000004822 0.000001857 36 1 0.000000132 0.000004978 0.000001935 37 1 0.000000189 0.000001584 0.000000654 38 1 -0.000000783 -0.000001697 -0.000000739 39 1 -0.000004488 -0.000005902 -0.000002833 40 1 -0.000003538 -0.000002558 -0.000001409 41 1 -0.000002366 -0.000002306 -0.000001202 42 1 -0.000000220 0.000001043 0.000000353 43 1 0.000002444 0.000004191 0.000001909 44 1 0.000004125 0.000002363 0.000001400 45 1 0.000003172 0.000000102 0.000000429 46 1 -0.000005119 0.000001780 0.000000088 47 1 -0.000005070 0.000005106 0.000001377 48 1 -0.000004327 0.000003537 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007524 RMS 0.000002833 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 0.000000031 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= 1.39D-10 DEPred=-1.59D-11 R=-8.70D+00 Trust test=-8.70D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00170 0.00234 0.00309 0.00355 0.00693 Eigenvalues --- 0.00844 0.01138 0.01359 0.01687 0.01761 Eigenvalues --- 0.01830 0.01896 0.01949 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02292 Eigenvalues --- 0.02302 0.02313 0.02318 0.02331 0.02555 Eigenvalues --- 0.02608 0.02685 0.03847 0.04718 0.04830 Eigenvalues --- 0.04971 0.05124 0.05381 0.05459 0.05592 Eigenvalues --- 0.05697 0.05960 0.05979 0.06560 0.06991 Eigenvalues --- 0.07563 0.08330 0.08489 0.09608 0.12763 Eigenvalues --- 0.14856 0.15567 0.15855 0.15898 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16025 0.16085 0.16170 0.16479 0.17131 Eigenvalues --- 0.19218 0.19499 0.20856 0.22053 0.22254 Eigenvalues --- 0.22837 0.22904 0.23122 0.23627 0.24042 Eigenvalues --- 0.24275 0.24658 0.24956 0.25003 0.25071 Eigenvalues --- 0.25244 0.25737 0.25871 0.26443 0.26461 Eigenvalues --- 0.29592 0.30033 0.30531 0.31294 0.32524 Eigenvalues --- 0.33670 0.34115 0.34827 0.34947 0.34997 Eigenvalues --- 0.35058 0.35114 0.35359 0.35849 0.35950 Eigenvalues --- 0.35989 0.36000 0.36038 0.36072 0.36181 Eigenvalues --- 0.36411 0.36493 0.36632 0.37265 0.38564 Eigenvalues --- 0.39240 0.40274 0.41360 0.42372 0.42931 Eigenvalues --- 0.43203 0.43817 0.46112 0.46220 0.46921 Eigenvalues --- 0.47096 0.47364 0.47632 0.47985 0.48325 Eigenvalues --- 0.48846 0.49492 0.50626 0.52204 0.52756 Eigenvalues --- 0.53561 0.53844 0.54576 0.55833 0.60197 Eigenvalues --- 0.63653 0.67432 1.28951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.10859022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70159293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000040 0.000004 NO Predicted change in Energy=-1.730925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902640 8.103265 6.707126 2 9 0 -1.697533 11.031080 3.033335 3 9 0 2.321361 9.169074 -0.074007 4 8 0 1.177217 8.315188 4.492717 5 7 0 1.079600 11.286777 4.980637 6 7 0 2.365616 11.070304 5.324528 7 7 0 2.158126 13.025399 4.211691 8 7 0 -0.480596 7.326326 6.511786 9 7 0 3.577264 4.015182 12.028429 10 6 0 2.968226 12.140224 4.843146 11 6 0 0.976822 12.448667 4.315903 12 6 0 0.046942 10.313840 5.240965 13 6 0 0.063465 9.133601 4.239662 14 6 0 -1.258230 8.319403 4.395990 15 6 0 -1.262772 7.089756 3.487162 16 6 0 -1.428027 7.895491 5.824426 17 6 0 -2.170562 7.374845 8.072368 18 6 0 -0.877254 7.027806 7.795488 19 6 0 2.820840 4.525249 11.312947 20 6 0 0.069061 6.385241 8.712453 21 6 0 -0.209569 6.270273 10.078503 22 6 0 0.686209 5.659409 10.933963 23 6 0 1.889849 5.153211 10.432473 24 6 0 2.181565 5.265194 9.070349 25 6 0 1.275852 5.875801 8.223215 26 6 0 0.192924 9.629564 2.812042 27 6 0 1.221430 9.171278 1.995193 28 6 0 1.317933 9.627575 0.693811 29 6 0 0.424515 10.533195 0.153494 30 6 0 -0.603793 11.000377 0.960250 31 6 0 -0.697578 10.542481 2.259123 32 1 0 4.028996 12.289521 4.958745 33 1 0 0.036844 12.824732 3.947845 34 1 0 0.991240 7.853601 5.328397 35 1 0 -2.085156 8.975317 4.125433 36 1 0 -2.727380 7.232247 8.982109 37 1 0 -1.127940 6.671682 10.482403 38 1 0 0.464181 5.577221 11.987846 39 1 0 3.111003 4.872967 8.683953 40 1 0 1.495172 5.957259 7.169221 41 1 0 1.937570 8.464186 2.381873 42 1 0 0.535068 10.864590 -0.868048 43 1 0 -1.328193 11.713706 0.596338 44 1 0 -0.907524 10.831554 5.209675 45 1 0 0.199287 9.921133 6.243410 46 1 0 -0.412477 6.452166 3.721725 47 1 0 -2.178403 6.518461 3.627671 48 1 0 -1.197911 7.387591 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849858 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646907 4.215455 4.784679 0.000000 5 N 5.382726 3.401446 5.619258 3.012961 0.000000 6 N 6.202371 4.664792 5.723707 3.113659 1.348688 7 N 7.487720 4.497993 5.767590 4.819466 2.185704 8 N 2.551095 5.225491 7.390490 2.793354 4.523693 9 N 9.328336 12.568136 13.213964 9.002068 10.430043 10 C 7.364681 5.125908 5.781398 4.238091 2.077062 11 C 6.296879 3.287356 5.642236 4.142110 1.342544 12 C 3.966901 2.903664 5.893420 2.414955 1.442483 13 C 3.993463 2.856006 4.868993 1.405091 2.493540 14 C 2.844670 3.066433 5.789324 2.437370 3.822639 15 C 3.752936 3.991117 5.463652 2.909702 5.033106 16 C 1.731130 4.206512 7.104325 2.955823 4.301278 17 C 1.711847 6.243690 9.474178 4.990568 5.951938 18 C 2.538372 6.275123 8.760429 4.097133 5.467312 19 C 8.171537 11.458339 12.307612 7.973749 9.425939 20 C 3.975418 7.546990 9.488122 4.770626 6.242811 21 C 4.688141 8.632133 10.857352 6.107852 7.267428 22 C 6.059573 9.846675 11.669056 6.984547 8.201470 23 C 6.748998 10.107715 11.256085 6.766582 8.246189 24 C 6.283997 9.205346 9.943795 5.591591 7.362033 25 C 4.971913 7.896378 8.987915 4.458358 6.311219 26 C 5.204208 2.363694 3.615463 2.349699 2.869731 27 C 6.352237 3.613440 2.343382 2.640544 3.661739 28 C 7.503113 4.066477 1.344111 4.021673 4.602894 29 C 7.741099 3.611712 2.347469 4.931022 4.929334 30 C 6.834072 2.344119 3.602761 4.781272 4.367991 31 C 5.531437 1.355745 4.055088 3.669419 3.334513 32 H 8.284271 6.171225 6.162938 4.913772 3.115271 33 H 6.208578 2.657363 5.895604 4.683303 2.125866 34 H 4.138299 4.753229 5.717137 0.972631 3.451875 35 H 2.844977 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132997 10.547716 6.047585 6.851576 37 H 4.410408 8.649705 11.382988 6.625043 7.512773 38 H 6.752954 10.705179 12.721588 8.011357 9.059732 39 H 7.106798 9.642296 9.786824 5.758026 7.679720 40 H 4.915244 7.283034 7.966347 3.581144 5.776362 41 H 6.501208 4.497480 2.583700 2.248555 3.931502 42 H 8.765044 4.498112 2.587686 5.970729 5.889131 43 H 7.270206 2.557605 4.499306 5.745326 5.020141 44 H 3.696810 2.323872 6.411461 3.345485 2.051426 45 H 3.625138 3.890308 6.706605 2.569111 2.057797 46 H 4.223702 4.805383 5.409532 2.567568 5.213887 47 H 3.538243 4.576921 6.401254 3.903424 5.931436 48 H 4.648433 3.724793 4.678699 3.272051 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850554 6.688252 0.000000 9 N 9.807402 12.012466 7.606791 0.000000 10 C 1.318938 1.355924 6.152426 10.863495 0.000000 11 C 2.201354 1.318697 5.760585 11.720454 2.082982 12 C 2.440383 3.587346 3.289152 9.909891 3.468117 13 C 3.198071 4.419783 2.953776 9.960416 4.223934 14 C 4.643479 5.818234 2.463231 10.008120 5.715028 15 C 5.690859 6.889074 3.133067 10.287477 6.726608 16 C 4.972028 6.463541 1.301552 8.865630 6.189322 17 C 6.464050 8.097600 2.300816 7.744370 7.716466 18 C 5.741397 7.617628 1.376351 6.843714 7.045627 19 C 8.882913 11.095926 6.465034 1.159422 9.993393 20 C 6.221094 8.289315 2.455749 5.377766 7.516417 21 C 7.229948 9.255117 3.729635 4.819518 8.483140 22 C 7.972700 10.080341 4.867823 3.501363 9.181864 23 C 7.831311 10.037003 5.070821 2.586418 9.012315 24 C 6.911176 9.155757 4.228666 3.501534 8.108892 25 C 6.047548 8.245452 2.849233 4.820586 7.316556 26 C 3.620623 4.165661 4.409834 11.310033 4.258063 27 C 3.999992 4.543623 5.167239 11.523937 4.469539 28 C 4.962122 4.962521 6.509937 12.848234 5.123852 29 C 5.549411 5.068082 7.178517 13.908214 5.571880 30 C 5.279129 4.722370 6.658331 13.739679 5.397726 31 C 4.365600 4.258221 5.336279 12.502770 4.761100 32 H 2.094546 2.144705 6.883434 10.892620 1.077444 33 H 3.224353 2.147027 6.088842 12.467501 3.140560 34 H 3.498015 5.418132 1.960798 8.143182 4.745428 35 H 5.063217 5.866519 3.314885 10.914362 6.005698 36 H 7.351679 8.954645 3.340567 7.705719 8.582493 37 H 7.626039 9.512611 4.075955 5.620155 8.859161 38 H 8.842467 10.900155 5.825737 3.483231 10.019480 39 H 7.088605 9.347258 4.861776 3.484066 8.221022 40 H 5.504889 7.690585 2.492033 5.631934 6.768277 41 H 3.954023 4.919506 4.919190 10.748873 4.542397 42 H 6.460745 5.753882 8.246989 14.916047 6.337605 43 H 6.034399 5.190929 7.413504 14.629542 6.056114 44 H 3.283845 3.899633 3.763559 10.633516 4.107116 45 H 2.618762 4.195402 2.695791 8.930702 3.814725 46 H 5.622631 7.074988 2.924592 9.531960 6.711240 47 H 6.651820 7.841353 3.442864 10.486508 7.718121 48 H 5.879537 6.795512 4.132780 11.228150 6.760828 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439433 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866900 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892122 2.503785 1.499654 2.477765 17 C 7.054128 4.644551 4.772183 3.903882 4.682891 18 C 6.703047 4.263537 4.238304 3.656495 4.325983 19 C 10.730312 8.835794 8.880957 8.881369 9.192143 20 C 7.544456 5.242672 5.249702 4.912692 5.438178 21 C 8.531567 6.310151 6.508860 6.131034 6.725069 22 C 9.485631 7.381234 7.567793 7.321305 7.829384 23 C 9.563980 7.548519 7.584859 7.508282 7.869343 24 C 8.698187 6.686526 6.541136 6.558203 6.809146 25 C 7.652391 5.486368 5.286950 5.200041 5.508947 26 C 3.289899 2.527690 1.516851 2.516199 3.004241 27 C 4.023284 3.635919 2.525855 3.555029 3.567908 28 C 4.603745 4.771058 3.793516 4.696175 4.572021 29 C 4.615163 5.106177 4.334281 5.072600 5.081098 30 C 3.981996 4.383984 3.832053 4.406837 4.702393 31 C 3.266114 3.081878 2.546893 3.134103 3.707942 32 H 3.123195 4.454180 5.118823 6.635758 7.563459 33 H 1.077242 2.824330 3.702744 4.709144 5.898405 34 H 4.705315 2.636687 1.919508 2.479207 3.009015 35 H 4.634236 2.753524 2.157469 1.089601 2.153844 36 H 7.918689 5.584733 5.821921 4.936882 5.688569 37 H 8.708002 6.489863 6.815592 6.306852 7.009019 38 H 10.312045 8.254093 8.534797 8.253638 8.805211 39 H 9.001434 7.130619 6.869659 7.025293 7.144977 40 H 7.109746 4.979492 4.552060 4.566373 4.737758 41 H 4.532064 3.894882 2.722456 3.780313 3.654164 42 H 5.438547 6.153181 5.413634 6.115879 6.037338 43 H 4.437164 5.042141 4.676266 5.095443 5.453628 44 H 2.639061 1.086283 2.183297 2.663828 4.134525 45 H 3.272349 1.087347 2.157235 2.846552 4.213219 46 H 6.183949 4.175127 2.772160 2.157894 1.088367 47 H 6.752515 4.686127 3.498494 2.163429 1.088349 48 H 5.818483 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367386 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714143 3.014987 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195448 4.257306 1.426996 2.791349 24 C 5.521199 4.938381 3.753458 2.446515 2.417699 25 C 4.140568 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191999 5.722688 10.257942 6.734673 27 C 4.828072 7.187826 6.530113 10.533957 7.362849 28 C 6.071542 8.466847 7.874736 11.876806 8.739052 29 C 6.522949 8.911687 8.507787 12.898496 9.517755 30 C 5.829227 8.135199 7.910536 12.682024 9.047036 31 C 4.500166 6.782139 6.560226 11.426201 7.714651 32 H 7.059462 8.501953 7.733307 10.105416 8.039398 33 H 5.474013 7.182312 7.017427 11.440139 8.010591 34 H 2.469949 4.213736 3.203084 7.088033 3.802411 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825402 2.718412 2.721980 4.570541 2.155825 38 H 6.851465 5.050177 4.634599 2.667579 3.396647 39 H 6.157543 5.876084 4.619404 2.667717 3.397234 40 H 3.756369 4.032720 2.677067 4.580231 2.144418 41 H 4.847868 7.102474 6.268465 9.800993 6.920230 42 H 7.580138 9.971448 9.579792 13.920799 10.586204 43 H 6.474692 8.684833 8.601672 13.554855 9.808985 44 H 3.044553 4.662522 4.599548 9.535204 5.743942 45 H 2.631905 3.929994 3.455319 7.854191 4.314588 46 H 2.745156 4.782289 4.140402 8.473134 5.014352 47 H 2.699076 4.526454 4.395807 9.382366 5.560922 48 H 3.427887 5.713586 5.374944 10.150549 6.475035 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015503 9.053787 8.999347 7.884722 6.674149 27 C 8.706520 9.618800 9.369063 8.138624 7.046375 28 C 10.083510 11.000279 10.732593 9.483809 8.412462 29 C 10.820368 11.833883 11.693966 10.504731 9.356094 30 C 10.279681 11.387054 11.407480 10.316213 9.085429 31 C 8.923711 10.050478 10.126334 9.084714 7.825773 32 H 8.967090 9.530784 9.244704 8.346224 7.705347 33 H 8.978119 10.028428 10.214512 9.380112 8.252368 34 H 5.149017 6.027428 5.843902 4.703077 3.517481 35 H 6.802509 8.064229 8.377822 7.511466 6.139641 36 H 2.909784 4.235108 5.267328 5.289123 4.294384 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286228 9.086854 8.704997 7.418140 6.423308 42 H 11.894923 12.899776 12.734089 11.525447 10.396530 43 H 10.990620 12.148202 12.253384 11.212073 9.951454 44 H 6.708048 7.877724 8.206490 7.445243 6.197422 45 H 5.310733 6.356153 6.568053 5.796446 4.630695 46 H 6.362616 7.338389 7.212636 6.061827 4.842114 47 H 6.749158 7.894674 8.044868 7.085390 5.784801 48 H 7.780645 8.868296 8.852755 7.736788 6.467243 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138011 5.136975 5.711872 6.258387 6.254006 33 H 3.394629 4.308575 4.738327 4.449554 3.558709 34 H 3.181728 3.591589 4.973239 5.855000 5.614894 35 H 2.709738 3.938253 4.876729 4.949922 4.039021 36 H 7.234987 8.256510 9.528801 9.938569 9.113652 37 H 8.326355 9.154248 10.513616 11.135877 10.473000 38 H 10.034463 10.646304 12.028694 12.830243 12.335277 39 H 8.100601 8.172238 9.469095 10.584145 10.535675 40 H 5.845227 6.097165 7.445372 8.444284 8.269825 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668827 6.124739 5.451741 46 H 3.360043 3.611667 4.716546 5.485219 5.324338 47 H 3.995924 4.610997 5.522544 5.912967 5.448129 48 H 2.664142 3.038842 3.795240 4.214883 3.949855 31 32 33 34 35 31 C 0.000000 32 H 5.716696 0.000000 33 H 2.932546 4.152789 0.000000 34 H 4.416178 5.389063 5.246803 0.000000 35 H 2.804369 7.004371 4.399138 3.488492 0.000000 36 H 7.763781 9.349444 8.016274 5.250126 5.199813 37 H 9.098935 9.416204 9.050811 5.696633 6.828913 38 H 10.984149 10.352349 10.832851 7.057475 8.936650 39 H 9.376946 8.350159 9.752525 4.963600 8.038000 40 H 7.066928 7.169659 7.724388 2.690482 5.584986 41 H 3.358331 5.064338 5.007933 3.154419 4.414021 42 H 3.376739 6.941864 5.223333 6.904352 5.947249 43 H 2.129389 6.932650 3.785539 6.532424 4.530593 44 H 2.972103 5.153432 2.541025 3.533780 2.451124 45 H 4.130978 4.682552 3.704982 2.395648 3.255622 46 H 4.353294 7.438522 6.392387 2.552613 3.054035 47 H 4.500945 8.579551 6.691703 3.836887 2.508507 48 H 3.199559 7.594900 5.775301 3.652358 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263475 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304111 4.943526 4.291544 0.000000 40 H 4.768868 4.285825 4.942319 2.465971 0.000000 41 H 8.175729 8.844716 10.138055 7.347789 5.422093 42 H 10.993775 12.213877 13.900910 11.566144 9.465800 43 H 9.610534 11.099386 13.062753 11.485281 9.182094 44 H 5.522513 6.719730 8.685228 7.982726 5.776808 45 H 4.826589 5.503592 7.206822 6.318095 4.271855 46 H 5.799909 6.801973 8.358398 6.287486 3.971056 47 H 5.429629 6.936447 8.818260 7.500097 5.133486 48 H 6.718177 8.072322 9.856950 7.990597 5.625241 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657838 6.246669 4.715722 0.000000 45 H 4.478369 7.181621 6.118491 1.767061 0.000000 46 H 3.371372 6.436873 6.187922 4.651677 4.332076 47 H 4.720074 6.816396 6.074735 4.766617 4.906494 48 H 3.315711 5.103963 4.705255 4.427658 4.777054 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632011984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233487139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000013 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2223 1320. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2192 1116. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000104 0.000005790 0.000002302 2 9 0.000002894 0.000004356 0.000002061 3 9 -0.000002858 -0.000002465 -0.000001260 4 8 -0.000001055 -0.000001431 -0.000000620 5 7 0.000004554 -0.000001473 0.000000197 6 7 0.000004709 -0.000003711 -0.000000872 7 7 0.000007644 -0.000003204 -0.000000298 8 7 -0.000001434 0.000001281 0.000000306 9 7 -0.000003636 -0.000007560 -0.000003360 10 6 0.000006303 -0.000004635 -0.000001162 11 6 0.000006624 -0.000000950 0.000000255 12 6 0.000003164 0.000000618 0.000000614 13 6 0.000000201 0.000000907 0.000000414 14 6 -0.000001096 0.000003211 0.000001089 15 6 -0.000004125 0.000003401 0.000000826 16 6 -0.000000921 0.000003199 0.000001166 17 6 -0.000000205 0.000004150 0.000001591 18 6 -0.000001189 0.000001724 0.000000535 19 6 -0.000003306 -0.000005905 -0.000002712 20 6 -0.000001647 -0.000000207 -0.000000316 21 6 -0.000000833 -0.000000026 -0.000000064 22 6 -0.000001379 -0.000001850 -0.000000892 23 6 -0.000002676 -0.000004025 -0.000001852 24 6 -0.000003528 -0.000004255 -0.000002097 25 6 -0.000002905 -0.000002405 -0.000001264 26 6 0.000000144 0.000000817 0.000000363 27 6 -0.000001279 -0.000000905 -0.000000521 28 6 -0.000001417 -0.000000726 -0.000000600 29 6 -0.000000072 0.000000975 0.000000438 30 6 0.000001387 0.000002733 0.000001228 31 6 0.000001472 0.000002636 0.000001108 32 1 0.000006644 -0.000006811 -0.000001826 33 1 0.000006931 0.000000915 0.000001162 34 1 -0.000001357 -0.000001157 -0.000000688 35 1 -0.000000120 0.000004825 0.000001861 36 1 0.000000150 0.000004933 0.000001930 37 1 0.000000180 0.000001645 0.000000658 38 1 -0.000000765 -0.000001681 -0.000000768 39 1 -0.000004491 -0.000005929 -0.000002836 40 1 -0.000003568 -0.000002569 -0.000001415 41 1 -0.000002331 -0.000002317 -0.000001145 42 1 -0.000000210 0.000001022 0.000000400 43 1 0.000002427 0.000004195 0.000001918 44 1 0.000004189 0.000002379 0.000001450 45 1 0.000003201 0.000000039 0.000000383 46 1 -0.000005138 0.000001794 0.000000081 47 1 -0.000005074 0.000005123 0.000001386 48 1 -0.000004304 0.000003527 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007644 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000042 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= -9.64D-11 DEPred=-1.73D-11 R= 5.57D+00 Trust test= 5.57D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00220 0.00229 0.00286 0.00349 0.00690 Eigenvalues --- 0.00842 0.01133 0.01352 0.01686 0.01759 Eigenvalues --- 0.01825 0.01890 0.01948 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02291 Eigenvalues --- 0.02302 0.02313 0.02318 0.02332 0.02546 Eigenvalues --- 0.02605 0.02681 0.03830 0.04719 0.04829 Eigenvalues --- 0.04961 0.05124 0.05376 0.05457 0.05592 Eigenvalues --- 0.05696 0.05932 0.05977 0.06555 0.06927 Eigenvalues --- 0.07560 0.08306 0.08469 0.09606 0.12751 Eigenvalues --- 0.14808 0.15532 0.15827 0.15898 0.15988 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16022 0.16084 0.16170 0.16460 0.17131 Eigenvalues --- 0.19207 0.19498 0.20839 0.22053 0.22242 Eigenvalues --- 0.22817 0.22886 0.23113 0.23626 0.24046 Eigenvalues --- 0.24273 0.24654 0.24958 0.25002 0.25064 Eigenvalues --- 0.25246 0.25732 0.25864 0.26411 0.26466 Eigenvalues --- 0.29545 0.30035 0.30524 0.31263 0.32509 Eigenvalues --- 0.33660 0.34143 0.34815 0.34942 0.34996 Eigenvalues --- 0.35053 0.35114 0.35354 0.35847 0.35950 Eigenvalues --- 0.35989 0.36001 0.36039 0.36069 0.36177 Eigenvalues --- 0.36411 0.36493 0.36629 0.37271 0.38572 Eigenvalues --- 0.39207 0.40286 0.41352 0.42375 0.42927 Eigenvalues --- 0.43176 0.43816 0.46108 0.46217 0.46910 Eigenvalues --- 0.47066 0.47359 0.47629 0.47978 0.48317 Eigenvalues --- 0.48845 0.49490 0.50614 0.52171 0.52751 Eigenvalues --- 0.53520 0.53822 0.54568 0.55821 0.60189 Eigenvalues --- 0.63636 0.67479 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.51911275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20438965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.085069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902622 8.103306 6.707142 2 9 0 -1.697558 11.031059 3.033306 3 9 0 2.321387 9.169081 -0.073988 4 8 0 1.177222 8.315221 4.492735 5 7 0 1.079573 11.286797 4.980647 6 7 0 2.365574 11.070347 5.324605 7 7 0 2.158121 13.025403 4.211694 8 7 0 -0.480595 7.326321 6.511783 9 7 0 3.577257 4.015119 12.028394 10 6 0 2.968199 12.140255 4.843216 11 6 0 0.976816 12.448666 4.315870 12 6 0 0.046912 10.313861 5.240959 13 6 0 0.063459 9.133615 4.239664 14 6 0 -1.258226 8.319400 4.395989 15 6 0 -1.262744 7.089746 3.487171 16 6 0 -1.428023 7.895496 5.824428 17 6 0 -2.170542 7.374886 8.072383 18 6 0 -0.877244 7.027821 7.795492 19 6 0 2.820835 4.525201 11.312920 20 6 0 0.069068 6.385243 8.712450 21 6 0 -0.209530 6.270326 10.078510 22 6 0 0.686245 5.659447 10.933963 23 6 0 1.889848 5.153181 10.432453 24 6 0 2.181533 5.265113 9.070319 25 6 0 1.275824 5.875737 8.223193 26 6 0 0.192922 9.629568 2.812041 27 6 0 1.221441 9.171290 1.995203 28 6 0 1.317946 9.627575 0.693818 29 6 0 0.424518 10.533176 0.153485 30 6 0 -0.603802 11.000350 0.960229 31 6 0 -0.697590 10.542466 2.259107 32 1 0 4.028962 12.289565 4.958860 33 1 0 0.036852 12.824710 3.947757 34 1 0 0.991241 7.853628 5.328411 35 1 0 -2.085159 8.975301 4.125423 36 1 0 -2.727353 7.232303 8.982131 37 1 0 -1.127872 6.671790 10.482424 38 1 0 0.464243 5.577298 11.987855 39 1 0 3.110943 4.872834 8.683908 40 1 0 1.495117 5.957156 7.169190 41 1 0 1.937589 8.464212 2.381896 42 1 0 0.535074 10.864562 -0.868058 43 1 0 -1.328211 11.713664 0.596305 44 1 0 -0.907556 10.831570 5.209647 45 1 0 0.199239 9.921161 6.243409 46 1 0 -0.412442 6.452169 3.721744 47 1 0 -2.178369 6.518440 3.627677 48 1 0 -1.197880 7.387575 2.442200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849843 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646894 4.215456 4.784679 0.000000 5 N 5.382683 3.401469 5.619266 3.012949 0.000000 6 N 6.202308 4.664830 5.723772 3.113665 1.348688 7 N 7.487684 4.498030 5.767577 4.819436 2.185705 8 N 2.551095 5.225503 7.390483 2.793355 4.523701 9 N 9.328335 12.568162 13.213939 9.002066 10.430075 10 C 7.364626 5.125951 5.781447 4.238080 2.077062 11 C 6.296854 3.287379 5.642198 4.142078 1.342544 12 C 3.966861 2.903667 5.893422 2.414953 1.442483 13 C 3.993447 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789324 2.437372 3.822640 15 C 3.752961 3.991115 5.463651 2.909705 5.033106 16 C 1.731130 4.206514 7.104322 2.955820 4.301270 17 C 1.711847 6.243686 9.474171 4.990554 5.951901 18 C 2.538372 6.275129 8.760419 4.097125 5.467300 19 C 8.171536 11.458362 12.307589 7.973747 9.425967 20 C 3.975418 7.547003 9.488108 4.770620 6.242813 21 C 4.688143 8.632132 10.857327 6.107828 7.267392 22 C 6.059574 9.846681 11.669028 6.984527 8.201449 23 C 6.748997 10.107735 11.256064 6.766579 8.246211 24 C 6.283994 9.205379 9.943786 5.591608 7.362093 25 C 4.971910 7.896409 8.987910 4.458376 6.311276 26 C 5.204198 2.363694 3.615463 2.349699 2.869741 27 C 6.352232 3.613441 2.343382 2.640544 3.661744 28 C 7.503110 4.066477 1.344111 4.021672 4.602906 29 C 7.741094 3.611711 2.347469 4.931022 4.929354 30 C 6.834064 2.344118 3.602760 4.781272 4.368015 31 C 5.531427 1.355745 4.055088 3.669419 3.334534 32 H 8.284208 6.171275 6.163018 4.913767 3.115272 33 H 6.208572 2.657364 5.895520 4.683261 2.125865 34 H 4.138286 4.753232 5.717133 0.972631 3.451868 35 H 2.844977 2.359893 6.090176 3.348694 4.011228 36 H 2.442324 7.132990 10.547710 6.047569 6.851532 37 H 4.410412 8.649689 11.382955 6.625005 7.512699 38 H 6.752957 10.705178 12.721554 8.011328 9.059689 39 H 7.106794 9.642340 9.786822 5.758058 7.679814 40 H 4.915237 7.283076 7.966355 3.581192 5.776459 41 H 6.501203 4.497481 2.583701 2.248555 3.931499 42 H 8.765041 4.498112 2.587686 5.970729 5.889152 43 H 7.270198 2.557605 4.499306 5.745326 5.020168 44 H 3.696783 2.323868 6.411454 3.345485 2.051427 45 H 3.625077 3.890305 6.706611 2.569115 2.057795 46 H 4.223724 4.805382 5.409530 2.567571 5.213883 47 H 3.538283 4.576918 6.401252 3.903427 5.931437 48 H 4.648456 3.724790 4.678697 3.272052 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850546 6.688255 0.000000 9 N 9.807405 12.012492 7.606788 0.000000 10 C 1.318938 1.355924 6.152419 10.863498 0.000000 11 C 2.201354 1.318696 5.760598 11.720496 2.082982 12 C 2.440382 3.587346 3.289171 9.909932 3.468117 13 C 3.198087 4.419775 2.953782 9.960426 4.223941 14 C 4.643486 5.818235 2.463229 10.008113 5.715034 15 C 5.690873 6.889069 3.133050 10.287441 6.726617 16 C 4.972009 6.463535 1.301552 8.865627 6.189307 17 C 6.463982 8.097567 2.300816 7.744369 7.716406 18 C 5.741356 7.617614 1.376351 6.843713 7.045591 19 C 8.882911 11.095946 6.465032 1.159422 9.993390 20 C 6.221064 8.289311 2.455747 5.377765 7.516389 21 C 7.229867 9.255073 3.729631 4.819518 8.483062 22 C 7.972634 10.080309 4.867820 3.501363 9.181797 23 C 7.831301 10.037016 5.070818 2.586418 9.012304 24 C 6.911222 9.155811 4.228666 3.501533 8.108935 25 C 6.047590 8.245502 2.849233 4.820586 7.316596 26 C 3.620668 4.165661 4.409836 11.310036 4.258096 27 C 4.000046 4.543610 5.167235 11.523926 4.469574 28 C 4.962187 4.962518 6.509933 12.848220 5.123905 29 C 5.549480 5.068100 7.178516 13.908209 5.571946 30 C 5.279192 4.722402 6.658334 13.739686 5.397792 31 C 4.365652 4.258247 5.336284 12.502781 4.761151 32 H 2.094546 2.144705 6.883419 10.892603 1.077444 33 H 3.224353 2.147027 6.088863 12.467560 3.140560 34 H 3.498011 5.418110 1.960797 8.143181 4.745413 35 H 5.063228 5.866532 3.314886 10.914362 6.005713 36 H 7.351598 8.954605 3.340567 7.705718 8.582420 37 H 7.625914 9.512528 4.075950 5.620156 8.859039 38 H 8.842372 10.900099 5.825733 3.483232 10.019385 39 H 7.088699 9.347350 4.861777 3.484065 8.221114 40 H 5.504989 7.690674 2.492034 5.631934 6.768371 41 H 3.954066 4.919477 4.919184 10.748853 4.542416 42 H 6.460817 5.753903 8.246986 14.916039 6.337676 43 H 6.034461 5.190974 7.413508 14.629554 6.056184 44 H 3.283841 3.899640 3.763591 10.633572 4.107116 45 H 2.618747 4.195403 2.695810 8.930755 3.814716 46 H 5.622642 7.074974 2.924568 9.531912 6.711241 47 H 6.651830 7.841352 3.442845 10.486463 7.718128 48 H 5.879564 6.795510 4.132766 11.228112 6.760847 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439417 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866889 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892119 2.503783 1.499654 2.477765 17 C 7.054112 4.644527 4.772171 3.903883 4.682902 18 C 6.703049 4.263538 4.238302 3.656493 4.325977 19 C 10.730349 8.835833 8.880965 8.881363 9.192109 20 C 7.544469 5.242688 5.249704 4.912689 5.438161 21 C 8.531548 6.310138 6.508845 6.131029 6.725063 22 C 9.485625 7.381234 7.567783 7.321299 7.829370 23 C 9.564011 7.548552 7.584866 7.508276 7.869312 24 C 8.698250 6.686588 6.541160 6.558199 6.809103 25 C 7.652449 5.486428 5.286974 5.200037 5.508907 26 C 3.289879 2.527691 1.516852 2.516200 3.004240 27 C 4.023249 3.635920 2.525856 3.555029 3.567908 28 C 4.603714 4.771060 3.793516 4.696175 4.572019 29 C 4.615147 5.106180 4.334281 5.072600 5.081094 30 C 3.981997 4.383987 3.832053 4.406837 4.702389 31 C 3.266116 3.081881 2.546893 3.134103 3.707939 32 H 3.123194 4.454179 5.118836 6.635766 7.563474 33 H 1.077242 2.824330 3.702715 4.709136 5.898381 34 H 4.705297 2.636693 1.919509 2.479205 3.009009 35 H 4.634245 2.753523 2.157469 1.089601 2.153845 36 H 7.918668 5.584704 5.821908 4.936884 5.688585 37 H 8.707949 6.489818 6.815563 6.306845 7.009026 38 H 10.312020 8.254077 8.534780 8.253632 8.805204 39 H 9.001526 7.130705 6.869695 7.025290 7.144923 40 H 7.109836 4.979583 4.552104 4.566370 4.737702 41 H 4.532020 3.894881 2.722456 3.780314 3.654165 42 H 5.438533 6.153184 5.413634 6.115879 6.037334 43 H 4.437177 5.042145 4.676266 5.095442 5.453623 44 H 2.639071 1.086283 2.183297 2.663833 4.134529 45 H 3.272356 1.087347 2.157234 2.846543 4.213212 46 H 6.183930 4.175126 2.772161 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818469 4.236237 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218343 0.000000 21 C 4.714141 3.014991 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195448 4.257304 1.426996 2.791349 24 C 5.521197 4.938378 3.753457 2.446515 2.417699 25 C 4.140566 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257945 6.734672 27 C 4.828071 7.187818 6.530106 10.533947 7.362841 28 C 6.071540 8.466840 7.874729 11.876793 8.739043 29 C 6.522948 8.911682 8.507782 12.898491 9.517750 30 C 5.829227 8.135195 7.910536 12.682030 9.047038 31 C 4.500166 6.782133 6.560226 11.426212 7.714655 32 H 7.059443 8.501879 7.733259 10.105394 8.039354 33 H 5.474020 7.182319 7.017447 11.440194 8.010623 34 H 2.469944 4.213722 3.203074 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718419 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876080 4.619403 2.667717 3.397234 40 H 3.756367 4.032713 2.677064 4.580232 2.144417 41 H 4.847866 7.102465 6.268455 9.800975 6.920216 42 H 7.580137 9.971444 9.579788 13.920791 10.586199 43 H 6.474692 8.684829 8.601674 13.554867 9.808989 44 H 3.044564 4.662516 4.599567 9.535257 5.743975 45 H 2.631890 3.929952 3.455314 7.854240 4.314606 46 H 2.745155 4.782299 4.140390 8.473089 5.014327 47 H 2.699078 4.526475 4.395802 9.382324 5.560903 48 H 3.427888 5.713597 5.374938 10.150513 6.475018 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015488 9.053776 8.999349 7.884737 6.674166 27 C 8.706499 9.618779 9.369053 8.138627 7.046381 28 C 10.083489 11.000258 10.732581 9.483809 8.412464 29 C 10.820353 11.833868 11.693961 10.504738 9.356102 30 C 10.279671 11.387047 11.407485 10.316230 9.085444 31 C 8.923702 10.050473 10.126343 9.084735 7.825794 32 H 8.966988 9.530692 9.244674 8.346257 7.705377 33 H 8.978129 10.028449 10.214560 9.380182 8.252432 34 H 5.148994 6.027410 5.843899 4.703093 3.517500 35 H 6.802509 8.064229 8.377823 7.511468 6.139643 36 H 2.909790 4.235112 5.267327 5.289118 4.294378 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286201 9.086827 8.704980 7.418136 6.423308 42 H 11.894907 12.899760 12.734082 11.525450 10.396535 43 H 10.990614 12.148200 12.253394 11.212093 9.951473 44 H 6.708056 7.877744 8.206538 7.445314 6.197491 45 H 5.310715 6.356153 6.568096 5.796524 4.630770 46 H 6.362603 7.338367 7.212595 6.061771 4.842061 47 H 6.749159 7.894663 8.044832 7.085332 5.784746 48 H 7.780637 8.868280 8.852724 7.736746 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138056 5.137030 5.711951 6.258478 6.254089 33 H 3.394576 4.308503 4.738248 4.449484 3.558658 34 H 3.181728 3.591587 4.973236 5.854998 5.614894 35 H 2.709740 3.938254 4.876730 4.949923 4.039021 36 H 7.234978 8.256501 9.528794 9.938564 9.113647 37 H 8.326327 9.154216 10.513586 11.135851 10.472978 38 H 10.034444 10.646276 12.028666 12.830222 12.335264 39 H 8.100629 8.172252 9.469105 10.584161 10.535701 40 H 5.845260 6.097187 7.445388 8.444303 8.269852 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899030 4.197834 5.176406 5.237197 4.263602 45 H 3.443741 4.433334 5.668832 6.124743 5.451744 46 H 3.360043 3.611667 4.716544 5.485216 5.324334 47 H 3.995923 4.610997 5.522542 5.912963 5.448124 48 H 2.664140 3.038842 3.795237 4.214878 3.949850 31 32 33 34 35 31 C 0.000000 32 H 5.716758 0.000000 33 H 2.932505 4.152789 0.000000 34 H 4.416178 5.389049 5.246782 0.000000 35 H 2.804370 7.004387 4.399141 3.488491 0.000000 36 H 7.763774 9.349354 8.016282 5.250111 5.199815 37 H 9.098913 9.416055 9.050794 5.696598 6.828911 38 H 10.984138 10.352223 10.832858 7.057450 8.936649 39 H 9.376978 8.350248 9.752615 4.963631 8.038003 40 H 7.066961 7.169751 7.724472 2.690532 5.584988 41 H 3.358331 5.064376 5.007860 3.154415 4.414023 42 H 3.376739 6.941964 5.223263 6.904350 5.947250 43 H 2.129389 6.932738 3.785505 6.532424 4.530593 44 H 2.972096 5.153431 2.541039 3.533790 2.451127 45 H 4.130979 4.682540 3.704995 2.395659 3.255609 46 H 4.353291 7.438529 6.392357 2.552605 3.054035 47 H 4.500942 8.579563 6.691689 3.836881 2.508507 48 H 3.199555 7.594930 5.775267 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263491 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304104 4.943526 4.291545 0.000000 40 H 4.768858 4.285824 4.942320 2.465973 0.000000 41 H 8.175720 8.844680 10.138020 7.347796 5.422111 42 H 10.993770 12.213852 13.900888 11.566156 9.465816 43 H 9.610530 11.099368 13.062744 11.485311 9.182122 44 H 5.522502 6.719708 8.685234 7.982816 5.776898 45 H 4.826541 5.503533 7.206804 6.318200 4.271967 46 H 5.799922 6.801975 8.358382 6.287417 3.970982 47 H 5.429656 6.936470 8.818261 7.500021 5.133406 48 H 6.718192 8.072326 9.856940 7.990544 5.625189 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371374 6.436870 6.187918 4.651682 4.332072 47 H 4.720076 6.816391 6.074729 4.766622 4.906484 48 H 3.315713 5.103958 4.705249 4.427658 4.777048 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630265535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231740744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000011 0.000020 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2574 499. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 5 cycles NFock= 5 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 0.000000139 0.000005738 0.000002236 2 9 0.000002972 0.000004335 0.000001994 3 9 -0.000002731 -0.000002525 -0.000001353 4 8 -0.000000980 -0.000001298 -0.000000730 5 7 0.000004969 -0.000001173 0.000000045 6 7 0.000004680 -0.000003875 -0.000000924 7 7 0.000007524 -0.000003107 -0.000000295 8 7 -0.000001507 0.000001287 0.000000330 9 7 -0.000003680 -0.000007520 -0.000003360 10 6 0.000006235 -0.000004738 -0.000001123 11 6 0.000006416 -0.000001070 0.000000447 12 6 0.000003190 0.000000569 0.000000621 13 6 0.000000139 0.000000719 0.000000276 14 6 -0.000001072 0.000003318 0.000001118 15 6 -0.000004161 0.000003411 0.000000825 16 6 -0.000000968 0.000003237 0.000001158 17 6 -0.000000237 0.000004069 0.000001526 18 6 -0.000001077 0.000001761 0.000000633 19 6 -0.000003123 -0.000005999 -0.000002618 20 6 -0.000001645 -0.000000230 -0.000000319 21 6 -0.000000871 -0.000000005 -0.000000118 22 6 -0.000001470 -0.000001857 -0.000000864 23 6 -0.000002732 -0.000004006 -0.000001906 24 6 -0.000003421 -0.000004257 -0.000002124 25 6 -0.000002992 -0.000002337 -0.000001285 26 6 0.000000140 0.000000880 0.000000347 27 6 -0.000001313 -0.000000896 -0.000000452 28 6 -0.000001480 -0.000000731 -0.000000407 29 6 -0.000000049 0.000000998 0.000000343 30 6 0.000001339 0.000002764 0.000001287 31 6 0.000001427 0.000002653 0.000001205 32 1 0.000006692 -0.000006815 -0.000001849 33 1 0.000006960 0.000000933 0.000001188 34 1 -0.000001387 -0.000001277 -0.000000543 35 1 -0.000000116 0.000004814 0.000001856 36 1 0.000000129 0.000004982 0.000001932 37 1 0.000000191 0.000001581 0.000000652 38 1 -0.000000776 -0.000001698 -0.000000737 39 1 -0.000004477 -0.000005908 -0.000002830 40 1 -0.000003537 -0.000002555 -0.000001405 41 1 -0.000002356 -0.000002317 -0.000001194 42 1 -0.000000225 0.000001040 0.000000367 43 1 0.000002442 0.000004191 0.000001910 44 1 0.000004137 0.000002376 0.000001400 45 1 0.000003177 0.000000115 0.000000410 46 1 -0.000005117 0.000001782 0.000000091 47 1 -0.000005069 0.000005106 0.000001378 48 1 -0.000004328 0.000003536 0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007524 RMS 0.000002833 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 0.000000030 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= 9.23D-11 DEPred=-3.09D-11 R=-2.99D+00 Trust test=-2.99D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00186 0.00234 0.00304 0.00346 0.00690 Eigenvalues --- 0.00844 0.01137 0.01359 0.01687 0.01760 Eigenvalues --- 0.01829 0.01895 0.01948 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02292 Eigenvalues --- 0.02302 0.02313 0.02318 0.02332 0.02555 Eigenvalues --- 0.02607 0.02686 0.03851 0.04721 0.04827 Eigenvalues --- 0.04968 0.05125 0.05380 0.05459 0.05591 Eigenvalues --- 0.05697 0.05953 0.05976 0.06560 0.06984 Eigenvalues --- 0.07566 0.08333 0.08487 0.09604 0.12763 Eigenvalues --- 0.14835 0.15565 0.15857 0.15897 0.15989 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16024 0.16085 0.16170 0.16479 0.17135 Eigenvalues --- 0.19219 0.19497 0.20836 0.22053 0.22248 Eigenvalues --- 0.22840 0.22898 0.23122 0.23630 0.24043 Eigenvalues --- 0.24274 0.24661 0.24958 0.25004 0.25066 Eigenvalues --- 0.25246 0.25732 0.25872 0.26460 0.26476 Eigenvalues --- 0.29592 0.30035 0.30534 0.31288 0.32517 Eigenvalues --- 0.33670 0.34130 0.34828 0.34947 0.34997 Eigenvalues --- 0.35058 0.35115 0.35358 0.35849 0.35950 Eigenvalues --- 0.35989 0.36000 0.36039 0.36071 0.36179 Eigenvalues --- 0.36411 0.36492 0.36629 0.37271 0.38573 Eigenvalues --- 0.39228 0.40277 0.41380 0.42369 0.42931 Eigenvalues --- 0.43201 0.43828 0.46110 0.46216 0.46924 Eigenvalues --- 0.47107 0.47363 0.47631 0.47978 0.48325 Eigenvalues --- 0.48846 0.49500 0.50621 0.52190 0.52756 Eigenvalues --- 0.53557 0.53852 0.54575 0.55827 0.60200 Eigenvalues --- 0.63652 0.67441 1.28957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.90448609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85824087D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000034 0.000004 NO Predicted change in Energy=-1.322506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103279 6.707131 2 9 0 -1.697541 11.031074 3.033325 3 9 0 2.321370 9.169075 -0.074000 4 8 0 1.177218 8.315198 4.492723 5 7 0 1.079591 11.286784 4.980640 6 7 0 2.365603 11.070318 5.324551 7 7 0 2.158124 13.025401 4.211693 8 7 0 -0.480596 7.326325 6.511785 9 7 0 3.577263 4.015162 12.028417 10 6 0 2.968217 12.140235 4.843167 11 6 0 0.976819 12.448667 4.315894 12 6 0 0.046933 10.313847 5.240963 13 6 0 0.063463 9.133605 4.239663 14 6 0 -1.258229 8.319402 4.395989 15 6 0 -1.262763 7.089753 3.487165 16 6 0 -1.428026 7.895493 5.824427 17 6 0 -2.170556 7.374859 8.072373 18 6 0 -0.877251 7.027811 7.795489 19 6 0 2.820839 4.525234 11.312938 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209557 6.270289 10.078505 22 6 0 0.686220 5.659420 10.933963 23 6 0 1.889849 5.153202 10.432466 24 6 0 2.181555 5.265169 9.070339 25 6 0 1.275843 5.875781 8.223208 26 6 0 0.192924 9.629565 2.812042 27 6 0 1.221434 9.171281 1.995196 28 6 0 1.317938 9.627574 0.693813 29 6 0 0.424516 10.533189 0.153491 30 6 0 -0.603795 11.000369 0.960243 31 6 0 -0.697581 10.542476 2.259118 32 1 0 4.028985 12.289535 4.958780 33 1 0 0.036845 12.824726 3.947819 34 1 0 0.991240 7.853609 5.328401 35 1 0 -2.085157 8.975312 4.125430 36 1 0 -2.727372 7.232266 8.982117 37 1 0 -1.127919 6.671715 10.482409 38 1 0 0.464200 5.577244 11.987848 39 1 0 3.110985 4.872926 8.683938 40 1 0 1.495155 5.957228 7.169211 41 1 0 1.937576 8.464193 2.381881 42 1 0 0.535071 10.864580 -0.868051 43 1 0 -1.328197 11.713692 0.596327 44 1 0 -0.907534 10.831559 5.209666 45 1 0 0.199272 9.921142 6.243410 46 1 0 -0.412466 6.452167 3.721731 47 1 0 -2.178393 6.518454 3.627674 48 1 0 -1.197902 7.387586 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849854 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646903 4.215455 4.784679 0.000000 5 N 5.382712 3.401453 5.619261 3.012958 0.000000 6 N 6.202352 4.664803 5.723726 3.113660 1.348688 7 N 7.487708 4.498004 5.767588 4.819457 2.185704 8 N 2.551095 5.225495 7.390488 2.793355 4.523696 9 N 9.328336 12.568144 13.213955 9.002067 10.430053 10 C 7.364663 5.125920 5.781413 4.238088 2.077062 11 C 6.296870 3.287362 5.642226 4.142101 1.342544 12 C 3.966888 2.903664 5.893421 2.414955 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752944 3.991117 5.463652 2.909703 5.033106 16 C 1.731130 4.206513 7.104324 2.955822 4.301275 17 C 1.711847 6.243689 9.474175 4.990563 5.951926 18 C 2.538372 6.275125 8.760426 4.097130 5.467308 19 C 8.171537 11.458346 12.307603 7.973747 9.425948 20 C 3.975418 7.546995 9.488117 4.770624 6.242812 21 C 4.688142 8.632133 10.857344 6.107844 7.267417 22 C 6.059573 9.846677 11.669046 6.984540 8.201464 23 C 6.748998 10.107721 11.256078 6.766580 8.246196 24 C 6.283996 9.205356 9.943791 5.591595 7.362052 25 C 4.971912 7.896388 8.987912 4.458363 6.311237 26 C 5.204205 2.363694 3.615463 2.349699 2.869734 27 C 6.352235 3.613440 2.343382 2.640544 3.661741 28 C 7.503112 4.066477 1.344111 4.021673 4.602898 29 C 7.741097 3.611712 2.347469 4.931022 4.929340 30 C 6.834070 2.344119 3.602761 4.781272 4.367998 31 C 5.531434 1.355745 4.055088 3.669419 3.334519 32 H 8.284251 6.171240 6.162963 4.913771 3.115271 33 H 6.208575 2.657363 5.895580 4.683291 2.125866 34 H 4.138295 4.753230 5.717136 0.972631 3.451874 35 H 2.844977 2.359893 6.090175 3.348693 4.011223 36 H 2.442323 7.132995 10.547714 6.047580 6.851561 37 H 4.410410 8.649701 11.382978 6.625031 7.512751 38 H 6.752955 10.705179 12.721577 8.011347 9.059719 39 H 7.106796 9.642309 9.786821 5.758035 7.679749 40 H 4.915242 7.283046 7.966348 3.581158 5.776392 41 H 6.501206 4.497480 2.583700 2.248555 3.931502 42 H 8.765044 4.498112 2.587686 5.970729 5.889138 43 H 7.270204 2.557605 4.499306 5.745326 5.020149 44 H 3.696801 2.323871 6.411459 3.345485 2.051426 45 H 3.625119 3.890307 6.706607 2.569112 2.057796 46 H 4.223709 4.805383 5.409531 2.567569 5.213885 47 H 3.538256 4.576921 6.401253 3.903425 5.931437 48 H 4.648440 3.724792 4.678699 3.272052 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850552 6.688254 0.000000 9 N 9.807403 12.012474 7.606790 0.000000 10 C 1.318938 1.355924 6.152424 10.863497 0.000000 11 C 2.201354 1.318697 5.760589 11.720467 2.082982 12 C 2.440383 3.587346 3.289158 9.909904 3.468117 13 C 3.198076 4.419781 2.953778 9.960419 4.223936 14 C 4.643481 5.818235 2.463231 10.008117 5.715030 15 C 5.690863 6.889073 3.133062 10.287466 6.726611 16 C 4.972022 6.463539 1.301552 8.865629 6.189317 17 C 6.464029 8.097589 2.300816 7.744370 7.716447 18 C 5.741385 7.617624 1.376351 6.843714 7.045616 19 C 8.882913 11.095932 6.465033 1.159422 9.993392 20 C 6.221085 8.289314 2.455748 5.377766 7.516409 21 C 7.229924 9.255104 3.729634 4.819519 8.483117 22 C 7.972681 10.080332 4.867822 3.501363 9.181844 23 C 7.831309 10.037007 5.070820 2.586418 9.012312 24 C 6.911190 9.155774 4.228666 3.501534 8.108905 25 C 6.047561 8.245468 2.849232 4.820586 7.316569 26 C 3.620637 4.165662 4.409835 11.310033 4.258073 27 C 4.000009 4.543620 5.167237 11.523932 4.469550 28 C 4.962141 4.962521 6.509936 12.848228 5.123868 29 C 5.549431 5.068088 7.178517 13.908212 5.571900 30 C 5.279148 4.722380 6.658332 13.739681 5.397746 31 C 4.365615 4.258229 5.336281 12.502773 4.761115 32 H 2.094546 2.144705 6.883430 10.892616 1.077444 33 H 3.224353 2.147027 6.088849 12.467520 3.140560 34 H 3.498015 5.418126 1.960797 8.143181 4.745424 35 H 5.063220 5.866523 3.314885 10.914362 6.005703 36 H 7.351654 8.954631 3.340567 7.705720 8.582470 37 H 7.626002 9.512586 4.075954 5.620156 8.859125 38 H 8.842438 10.900138 5.825735 3.483232 10.019452 39 H 7.088634 9.347286 4.861776 3.484066 8.221051 40 H 5.504920 7.690612 2.492033 5.631934 6.768306 41 H 3.954036 4.919499 4.919188 10.748866 4.542404 42 H 6.460766 5.753890 8.246988 14.916044 6.337626 43 H 6.034418 5.190943 7.413506 14.629545 6.056135 44 H 3.283843 3.899635 3.763569 10.633533 4.107116 45 H 2.618758 4.195402 2.695797 8.930719 3.814722 46 H 5.622634 7.074984 2.924584 9.531944 6.711240 47 H 6.651823 7.841353 3.442857 10.486493 7.718124 48 H 5.879546 6.795513 4.132776 11.228138 6.760834 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439428 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866897 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054122 4.644543 4.772179 3.903883 4.682894 18 C 6.703048 4.263537 4.238303 3.656495 4.325981 19 C 10.730323 8.835806 8.880959 8.881367 9.192132 20 C 7.544460 5.242677 5.249703 4.912691 5.438172 21 C 8.531562 6.310147 6.508856 6.131033 6.725067 22 C 9.485629 7.381234 7.567790 7.321303 7.829379 23 C 9.563990 7.548529 7.584861 7.508280 7.869333 24 C 8.698206 6.686545 6.541143 6.558201 6.809131 25 C 7.652408 5.486386 5.286957 5.200039 5.508934 26 C 3.289894 2.527690 1.516852 2.516200 3.004241 27 C 4.023274 3.635920 2.525855 3.555029 3.567908 28 C 4.603737 4.771058 3.793516 4.696174 4.572020 29 C 4.615159 5.106178 4.334281 5.072600 5.081097 30 C 3.981997 4.383985 3.832053 4.406837 4.702392 31 C 3.266115 3.081878 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118827 6.635761 7.563464 33 H 1.077242 2.824330 3.702736 4.709142 5.898398 34 H 4.705310 2.636690 1.919508 2.479206 3.009012 35 H 4.634238 2.753524 2.157469 1.089601 2.153844 36 H 7.918681 5.584723 5.821917 4.936883 5.688574 37 H 8.707986 6.489850 6.815584 6.306850 7.009021 38 H 10.312038 8.254088 8.534792 8.253636 8.805208 39 H 9.001462 7.130645 6.869669 7.025292 7.144959 40 H 7.109773 4.979519 4.552073 4.566371 4.737740 41 H 4.532052 3.894882 2.722456 3.780313 3.654164 42 H 5.438543 6.153182 5.413634 6.115879 6.037337 43 H 4.437169 5.042142 4.676266 5.095443 5.453627 44 H 2.639063 1.086283 2.183297 2.663829 4.134526 45 H 3.272351 1.087347 2.157234 2.846549 4.213217 46 H 6.183943 4.175127 2.772160 2.157894 1.088367 47 H 6.752513 4.686126 3.498494 2.163429 1.088348 48 H 5.818479 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191996 5.722687 10.257942 6.734673 27 C 4.828072 7.187823 6.530111 10.533953 7.362846 28 C 6.071541 8.466844 7.874734 11.876801 8.739049 29 C 6.522949 8.911685 8.507785 12.898494 9.517753 30 C 5.829227 8.135198 7.910536 12.682026 9.047037 31 C 4.500166 6.782137 6.560226 11.426204 7.714653 32 H 7.059456 8.501930 7.733293 10.105410 8.039385 33 H 5.474015 7.182313 7.017433 11.440156 8.010601 34 H 2.469947 4.213731 3.203080 7.088032 3.802408 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157543 5.876083 4.619404 2.667717 3.397234 40 H 3.756368 4.032718 2.677066 4.580232 2.144417 41 H 4.847867 7.102471 6.268461 9.800986 6.920225 42 H 7.580138 9.971447 9.579791 13.920795 10.586202 43 H 6.474692 8.684832 8.601673 13.554859 9.808986 44 H 3.044556 4.662519 4.599554 9.535220 5.743952 45 H 2.631900 3.929981 3.455318 7.854206 4.314593 46 H 2.745156 4.782293 4.140398 8.473120 5.014344 47 H 2.699076 4.526460 4.395805 9.382352 5.560915 48 H 3.427887 5.713590 5.374942 10.150537 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015499 9.053784 8.999347 7.884726 6.674154 27 C 8.706513 9.618793 9.369059 8.138624 7.046376 28 C 10.083504 11.000272 10.732588 9.483808 8.412461 29 C 10.820363 11.833878 11.693964 10.504732 9.356096 30 C 10.279678 11.387052 11.407481 10.316218 9.085433 31 C 8.923708 10.050477 10.126337 9.084720 7.825779 32 H 8.967059 9.530756 9.244696 8.346235 7.705357 33 H 8.978122 10.028435 10.214527 9.380133 8.252388 34 H 5.149010 6.027422 5.843901 4.703081 3.517486 35 H 6.802509 8.064229 8.377822 7.511466 6.139642 36 H 2.909786 4.235110 5.267328 5.289122 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286219 9.086845 8.704991 7.418137 6.423307 42 H 11.894918 12.899770 12.734086 11.525447 10.396531 43 H 10.990619 12.148202 12.253387 11.212078 9.951459 44 H 6.708051 7.877731 8.206505 7.445264 6.197443 45 H 5.310728 6.356153 6.568067 5.796470 4.630718 46 H 6.362611 7.338382 7.212623 6.061809 4.842097 47 H 6.749157 7.894670 8.044856 7.085371 5.784783 48 H 7.780642 8.868291 8.852745 7.736774 6.467230 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138025 5.136992 5.711896 6.258415 6.254031 33 H 3.394614 4.308555 4.738304 4.449534 3.558694 34 H 3.181728 3.591588 4.973238 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234984 8.256507 9.528799 9.938567 9.113651 37 H 8.326346 9.154238 10.513607 11.135869 10.472994 38 H 10.034457 10.646295 12.028685 12.830237 12.335273 39 H 8.100608 8.172241 9.469096 10.584149 10.535682 40 H 5.845236 6.097171 7.445376 8.444288 8.269833 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899034 4.197838 5.176411 5.237202 4.263607 45 H 3.443740 4.433331 5.668828 6.124740 5.451742 46 H 3.360043 3.611666 4.716545 5.485218 5.324336 47 H 3.995924 4.610997 5.522544 5.912967 5.448128 48 H 2.664142 3.038843 3.795239 4.214882 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716714 0.000000 33 H 2.932534 4.152789 0.000000 34 H 4.416178 5.389060 5.246798 0.000000 35 H 2.804369 7.004375 4.399139 3.488492 0.000000 36 H 7.763778 9.349415 8.016275 5.250121 5.199813 37 H 9.098929 9.416159 9.050806 5.696622 6.828913 38 H 10.984146 10.352311 10.832853 7.057467 8.936650 39 H 9.376955 8.350186 9.752552 4.963609 8.038001 40 H 7.066938 7.169688 7.724414 2.690496 5.584986 41 H 3.358331 5.064350 5.007912 3.154417 4.414021 42 H 3.376739 6.941894 5.223313 6.904351 5.947250 43 H 2.129389 6.932676 3.785530 6.532424 4.530594 44 H 2.972101 5.153432 2.541029 3.533783 2.451125 45 H 4.130978 4.682549 3.704986 2.395652 3.255618 46 H 4.353293 7.438524 6.392378 2.552610 3.054035 47 H 4.500945 8.579555 6.691699 3.836884 2.508507 48 H 3.199558 7.594910 5.775292 3.652355 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175726 8.844705 10.138043 7.347789 5.422097 42 H 10.993773 12.213870 13.900903 11.566146 9.465804 43 H 9.610533 11.099382 13.062750 11.485289 9.182102 44 H 5.522508 6.719724 8.685231 7.982754 5.776836 45 H 4.826574 5.503575 7.206817 6.318127 4.271889 46 H 5.799914 6.801973 8.358393 6.287464 3.971032 47 H 5.429638 6.936453 8.818259 7.500072 5.133460 48 H 6.718182 8.072323 9.856947 7.990580 5.625224 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657837 6.246667 4.715720 0.000000 45 H 4.478371 7.181623 6.118492 1.767061 0.000000 46 H 3.371371 6.436872 6.187921 4.651678 4.332075 47 H 4.720074 6.816395 6.074734 4.766619 4.906491 48 H 3.315712 5.103962 4.705253 4.427658 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631480194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232955371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 959. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 959. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000181 0.000005778 0.000002271 2 9 0.000002938 0.000004332 0.000002019 3 9 -0.000002818 -0.000002477 -0.000001296 4 8 -0.000001099 -0.000001416 -0.000000604 5 7 0.000004700 -0.000001357 0.000000110 6 7 0.000004569 -0.000003715 -0.000000882 7 7 0.000007582 -0.000003098 -0.000000367 8 7 -0.000001420 0.000001324 0.000000188 9 7 -0.000003607 -0.000007576 -0.000003329 10 6 0.000006375 -0.000004747 -0.000001098 11 6 0.000006512 -0.000001083 0.000000364 12 6 0.000003205 0.000000654 0.000000616 13 6 0.000000244 0.000000896 0.000000353 14 6 -0.000001139 0.000003200 0.000001137 15 6 -0.000004120 0.000003410 0.000000828 16 6 -0.000000985 0.000003222 0.000001118 17 6 -0.000000286 0.000004169 0.000001578 18 6 -0.000001211 0.000001706 0.000000616 19 6 -0.000003527 -0.000005761 -0.000002924 20 6 -0.000001623 -0.000000217 -0.000000294 21 6 -0.000000828 -0.000000042 0.000000021 22 6 -0.000001192 -0.000001928 -0.000000956 23 6 -0.000002625 -0.000004055 -0.000001827 24 6 -0.000003544 -0.000004290 -0.000001876 25 6 -0.000002811 -0.000002453 -0.000001259 26 6 0.000000153 0.000000848 0.000000297 27 6 -0.000001356 -0.000000874 -0.000000439 28 6 -0.000001363 -0.000000803 -0.000000510 29 6 -0.000000098 0.000001022 0.000000371 30 6 0.000001321 0.000002757 0.000001293 31 6 0.000001500 0.000002581 0.000001204 32 1 0.000006682 -0.000006791 -0.000001828 33 1 0.000006976 0.000000903 0.000001163 34 1 -0.000001335 -0.000001151 -0.000000694 35 1 -0.000000107 0.000004810 0.000001867 36 1 0.000000146 0.000004931 0.000001953 37 1 0.000000162 0.000001660 0.000000650 38 1 -0.000000780 -0.000001666 -0.000000790 39 1 -0.000004530 -0.000005913 -0.000002845 40 1 -0.000003578 -0.000002564 -0.000001441 41 1 -0.000002338 -0.000002302 -0.000001172 42 1 -0.000000207 0.000001032 0.000000364 43 1 0.000002427 0.000004196 0.000001906 44 1 0.000004191 0.000002361 0.000001445 45 1 0.000003185 0.000000053 0.000000381 46 1 -0.000005143 0.000001791 0.000000076 47 1 -0.000005072 0.000005118 0.000001381 48 1 -0.000004309 0.000003524 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007582 RMS 0.000002835 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 0.000000051 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= -8.50D-11 DEPred=-1.32D-11 R= 6.43D+00 Trust test= 6.43D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00239 0.00284 0.00344 0.00690 Eigenvalues --- 0.00841 0.01131 0.01351 0.01686 0.01757 Eigenvalues --- 0.01826 0.01890 0.01948 0.02113 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02292 Eigenvalues --- 0.02302 0.02313 0.02318 0.02332 0.02547 Eigenvalues --- 0.02604 0.02682 0.03831 0.04720 0.04829 Eigenvalues --- 0.04959 0.05126 0.05377 0.05455 0.05591 Eigenvalues --- 0.05696 0.05926 0.05975 0.06554 0.06926 Eigenvalues --- 0.07560 0.08314 0.08469 0.09601 0.12749 Eigenvalues --- 0.14800 0.15541 0.15837 0.15896 0.15988 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16022 0.16085 0.16170 0.16463 0.17140 Eigenvalues --- 0.19213 0.19493 0.20825 0.22052 0.22239 Eigenvalues --- 0.22829 0.22883 0.23114 0.23627 0.24046 Eigenvalues --- 0.24267 0.24658 0.24958 0.25003 0.25065 Eigenvalues --- 0.25246 0.25733 0.25864 0.26438 0.26471 Eigenvalues --- 0.29556 0.30035 0.30514 0.31254 0.32498 Eigenvalues --- 0.33663 0.34141 0.34815 0.34943 0.34995 Eigenvalues --- 0.35054 0.35114 0.35354 0.35848 0.35950 Eigenvalues --- 0.35989 0.36000 0.36037 0.36069 0.36178 Eigenvalues --- 0.36412 0.36493 0.36626 0.37271 0.38575 Eigenvalues --- 0.39194 0.40290 0.41358 0.42389 0.42930 Eigenvalues --- 0.43175 0.43800 0.46113 0.46213 0.46914 Eigenvalues --- 0.47064 0.47358 0.47630 0.47981 0.48326 Eigenvalues --- 0.48846 0.49491 0.50610 0.52168 0.52721 Eigenvalues --- 0.53516 0.53824 0.54571 0.55816 0.60193 Eigenvalues --- 0.63635 0.67451 1.28920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.52638774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29355596D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85418 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00001 0.00001 3.13290 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00001 0.00001 -3.12104 D5 1.24438 -0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 -0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34687 -0.00000 0.00000 -0.00003 -0.00003 -1.34690 D15 2.79771 -0.00000 0.00000 -0.00003 -0.00003 2.79768 D16 0.75077 -0.00000 0.00000 -0.00003 -0.00003 0.75074 D17 1.70848 -0.00000 0.00000 -0.00003 -0.00003 1.70846 D18 -0.43012 -0.00000 0.00000 -0.00003 -0.00003 -0.43015 D19 -2.47706 -0.00000 0.00000 -0.00003 -0.00003 -2.47709 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13424 D26 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 -0.00001 -0.00001 -3.13867 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D29 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-0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.126197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902617 8.103317 6.707145 2 9 0 -1.697563 11.031051 3.033299 3 9 0 2.321398 9.169086 -0.073981 4 8 0 1.177223 8.315227 4.492740 5 7 0 1.079564 11.286803 4.980648 6 7 0 2.365564 11.070358 5.324615 7 7 0 2.158112 13.025410 4.211697 8 7 0 -0.480594 7.326319 6.511781 9 7 0 3.577253 4.015102 12.028385 10 6 0 2.968188 12.140267 4.843227 11 6 0 0.976808 12.448669 4.315867 12 6 0 0.046905 10.313864 5.240958 13 6 0 0.063459 9.133617 4.239665 14 6 0 -1.258224 8.319398 4.395988 15 6 0 -1.262737 7.089743 3.487172 16 6 0 -1.428021 7.895497 5.824427 17 6 0 -2.170537 7.374898 8.072387 18 6 0 -0.877242 7.027824 7.795493 19 6 0 2.820833 4.525188 11.312913 20 6 0 0.069070 6.385243 8.712449 21 6 0 -0.209517 6.270346 10.078514 22 6 0 0.686257 5.659463 10.933965 23 6 0 1.889847 5.153173 10.432449 24 6 0 2.181520 5.265084 9.070310 25 6 0 1.275813 5.875712 8.223186 26 6 0 0.192923 9.629568 2.812041 27 6 0 1.221446 9.171293 1.995207 28 6 0 1.317953 9.627577 0.693821 29 6 0 0.424522 10.533173 0.153485 30 6 0 -0.603802 11.000344 0.960225 31 6 0 -0.697591 10.542461 2.259103 32 1 0 4.028950 12.289581 4.958878 33 1 0 0.036845 12.824708 3.947746 34 1 0 0.991243 7.853633 5.328415 35 1 0 -2.085158 8.975296 4.125419 36 1 0 -2.727346 7.232319 8.982137 37 1 0 -1.127848 6.671830 10.482431 38 1 0 0.464264 5.577330 11.987859 39 1 0 3.110920 4.872786 8.683895 40 1 0 1.495096 5.957117 7.169179 41 1 0 1.937597 8.464219 2.381903 42 1 0 0.535079 10.864558 -0.868060 43 1 0 -1.328213 11.713654 0.596298 44 1 0 -0.907564 10.831571 5.209641 45 1 0 0.199229 9.921167 6.243409 46 1 0 -0.412433 6.452169 3.721748 47 1 0 -2.178360 6.518433 3.627677 48 1 0 -1.197871 7.387570 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849838 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646891 4.215456 4.784679 0.000000 5 N 5.382670 3.401473 5.619266 3.012948 0.000000 6 N 6.202294 4.664835 5.723778 3.113666 1.348688 7 N 7.487672 4.498035 5.767576 4.819434 2.185705 8 N 2.551095 5.225504 7.390482 2.793354 4.523704 9 N 9.328334 12.568167 13.213932 9.002065 10.430086 10 C 7.364612 5.125957 5.781452 4.238080 2.077062 11 C 6.296842 3.287382 5.642194 4.142075 1.342544 12 C 3.966850 2.903667 5.893421 2.414953 1.442483 13 C 3.993442 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066432 5.789325 2.437372 3.822640 15 C 3.752968 3.991114 5.463652 2.909705 5.033106 16 C 1.731130 4.206513 7.104322 2.955819 4.301268 17 C 1.711847 6.243682 9.474170 4.990550 5.951891 18 C 2.538371 6.275129 8.760417 4.097122 5.467297 19 C 8.171535 11.458367 12.307582 7.973745 9.425977 20 C 3.975418 7.547005 9.488104 4.770618 6.242814 21 C 4.688144 8.632129 10.857319 6.107819 7.267379 22 C 6.059575 9.846679 11.669019 6.984520 8.201441 23 C 6.748996 10.107739 11.256059 6.766577 8.246218 24 C 6.283993 9.205388 9.943785 5.591613 7.362115 25 C 4.971909 7.896418 8.987911 4.458383 6.311297 26 C 5.204195 2.363694 3.615463 2.349699 2.869742 27 C 6.352230 3.613440 2.343382 2.640544 3.661744 28 C 7.503109 4.066477 1.344111 4.021672 4.602907 29 C 7.741093 3.611711 2.347469 4.931022 4.929356 30 C 6.834062 2.344118 3.602760 4.781272 4.368018 31 C 5.531423 1.355745 4.055088 3.669419 3.334537 32 H 8.284194 6.171281 6.163026 4.913768 3.115271 33 H 6.208562 2.657365 5.895511 4.683257 2.125865 34 H 4.138282 4.753233 5.717133 0.972631 3.451869 35 H 2.844977 2.359891 6.090177 3.348694 4.011228 36 H 2.442324 7.132987 10.547709 6.047565 6.851520 37 H 4.410413 8.649679 11.382944 6.624991 7.512673 38 H 6.752958 10.705173 12.721543 8.011317 9.059673 39 H 7.106793 9.642354 9.786825 5.758070 7.679848 40 H 4.915235 7.283090 7.966360 3.581209 5.776495 41 H 6.501203 4.497481 2.583701 2.248555 3.931498 42 H 8.765040 4.498112 2.587686 5.970729 5.889154 43 H 7.270195 2.557604 4.499306 5.745326 5.020171 44 H 3.696772 2.323867 6.411452 3.345485 2.051427 45 H 3.625062 3.890305 6.706612 2.569116 2.057794 46 H 4.223731 4.805381 5.409531 2.567572 5.213883 47 H 3.538294 4.576917 6.401254 3.903427 5.931437 48 H 4.648462 3.724788 4.678699 3.272053 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850548 6.688258 0.000000 9 N 9.807414 12.012503 7.606787 0.000000 10 C 1.318938 1.355924 6.152420 10.863507 0.000000 11 C 2.201353 1.318696 5.760601 11.720508 2.082982 12 C 2.440382 3.587346 3.289175 9.909942 3.468117 13 C 3.198089 4.419774 2.953783 9.960427 4.223942 14 C 4.643487 5.818236 2.463229 10.008111 5.715035 15 C 5.690876 6.889070 3.133046 10.287431 6.726619 16 C 4.972007 6.463533 1.301552 8.865627 6.189304 17 C 6.463969 8.097556 2.300816 7.744369 7.716393 18 C 5.741351 7.617611 1.376351 6.843713 7.045586 19 C 8.882918 11.095956 6.465031 1.159422 9.993397 20 C 6.221062 8.289311 2.455747 5.377764 7.516387 21 C 7.229848 9.255057 3.729630 4.819518 8.483043 22 C 7.972620 10.080299 4.867819 3.501363 9.181782 23 C 7.831306 10.037023 5.070818 2.586418 9.012309 24 C 6.911245 9.155836 4.228666 3.501533 8.108959 25 C 6.047612 8.245524 2.849233 4.820585 7.316619 26 C 3.620673 4.165663 4.409837 11.310036 4.258101 27 C 4.000052 4.543609 5.167235 11.523923 4.469578 28 C 4.962194 4.962519 6.509933 12.848216 5.123911 29 C 5.549487 5.068103 7.178516 13.908207 5.571954 30 C 5.279199 4.722407 6.658334 13.739687 5.397799 31 C 4.365657 4.258251 5.336284 12.502783 4.761157 32 H 2.094546 2.144705 6.883420 10.892611 1.077444 33 H 3.224353 2.147027 6.088867 12.467573 3.140560 34 H 3.498013 5.418110 1.960796 8.143180 4.745414 35 H 5.063229 5.866533 3.314887 10.914362 6.005714 36 H 7.351581 8.954591 3.340567 7.705718 8.582403 37 H 7.625879 9.512498 4.075948 5.620157 8.859003 38 H 8.842348 10.900078 5.825731 3.483232 10.019359 39 H 7.088739 9.347389 4.861777 3.484064 8.221155 40 H 5.505031 7.690713 2.492035 5.631934 6.768413 41 H 3.954070 4.919475 4.919183 10.748848 4.542418 42 H 6.460824 5.753907 8.246986 14.916037 6.337684 43 H 6.034468 5.190980 7.413509 14.629557 6.056192 44 H 3.283840 3.899640 3.763597 10.633584 4.107116 45 H 2.618746 4.195402 2.695815 8.930767 3.814715 46 H 5.622644 7.074973 2.924563 9.531900 6.711243 47 H 6.651832 7.841353 3.442839 10.486451 7.718130 48 H 5.879568 6.795512 4.132762 11.228102 6.760851 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439416 1.547852 0.000000 14 C 4.696027 2.528880 1.560204 0.000000 15 C 5.866889 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892118 2.503782 1.499654 2.477765 17 C 7.054103 4.644519 4.772168 3.903883 4.682906 18 C 6.703048 4.263538 4.238300 3.656493 4.325976 19 C 10.730360 8.835841 8.880967 8.881362 9.192100 20 C 7.544472 5.242691 5.249704 4.912688 5.438157 21 C 8.531537 6.310130 6.508839 6.131027 6.725063 22 C 9.485618 7.381230 7.567779 7.321298 7.829368 23 C 9.564020 7.548560 7.584867 7.508275 7.869305 24 C 8.698273 6.686606 6.541167 6.558198 6.809091 25 C 7.652470 5.486446 5.286982 5.200037 5.508896 26 C 3.289878 2.527691 1.516852 2.516200 3.004240 27 C 4.023245 3.635920 2.525856 3.555030 3.567909 28 C 4.603712 4.771060 3.793516 4.696175 4.572020 29 C 4.615146 5.106180 4.334281 5.072600 5.081095 30 C 3.981998 4.383987 3.832053 4.406836 4.702388 31 C 3.266117 3.081881 2.546893 3.134102 3.707938 32 H 3.123195 4.454179 5.118838 6.635768 7.563477 33 H 1.077242 2.824329 3.702712 4.709134 5.898378 34 H 4.705296 2.636695 1.919510 2.479205 3.009007 35 H 4.634245 2.753522 2.157469 1.089601 2.153845 36 H 7.918658 5.584694 5.821904 4.936884 5.688590 37 H 8.707924 6.489799 6.815551 6.306843 7.009030 38 H 10.312005 8.254067 8.534772 8.253630 8.805203 39 H 9.001561 7.130732 6.869708 7.025290 7.144907 40 H 7.109871 4.979613 4.552120 4.566370 4.737685 41 H 4.532016 3.894881 2.722456 3.780315 3.654167 42 H 5.438532 6.153184 5.413634 6.115879 6.037335 43 H 4.437180 5.042145 4.676266 5.095441 5.453622 44 H 2.639071 1.086283 2.183297 2.663834 4.134529 45 H 3.272356 1.087347 2.157234 2.846541 4.213211 46 H 6.183929 4.175126 2.772161 2.157894 1.088367 47 H 6.752509 4.686125 3.498495 2.163429 1.088348 48 H 5.818469 4.236237 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715907 6.598154 5.684293 0.000000 20 C 3.586477 2.530798 1.466024 4.218343 0.000000 21 C 4.714140 3.014992 2.496360 3.708415 1.398908 22 C 5.964679 4.392336 3.763901 2.446752 2.417190 23 C 6.305748 5.195447 4.257304 1.426996 2.791348 24 C 5.521197 4.938377 3.753457 2.446514 2.417699 25 C 4.140566 3.761333 2.479098 3.709099 1.398295 26 C 3.835223 6.191988 5.722684 10.257945 6.734672 27 C 4.828070 7.187816 6.530104 10.533944 7.362838 28 C 6.071540 8.466839 7.874727 11.876790 8.739041 29 C 6.522947 8.911680 8.507781 12.898489 9.517749 30 C 5.829226 8.135193 7.910535 12.682031 9.047038 31 C 4.500165 6.782131 6.560225 11.426214 7.714656 32 H 7.059440 8.501864 7.733252 10.105400 8.039351 33 H 5.474020 7.182314 7.017448 11.440206 8.010627 34 H 2.469943 4.213718 3.203072 7.088030 3.802402 35 H 2.117646 4.259943 4.326794 9.774061 5.691214 36 H 3.478388 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718422 2.721980 4.570542 2.155825 38 H 6.851462 5.050183 4.634599 2.667578 3.396647 39 H 6.157542 5.876078 4.619403 2.667716 3.397233 40 H 3.756367 4.032710 2.677064 4.580232 2.144417 41 H 4.847866 7.102464 6.268453 9.800970 6.920213 42 H 7.580136 9.971443 9.579787 13.920789 10.586197 43 H 6.474691 8.684827 8.601673 13.554869 9.808990 44 H 3.044564 4.662510 4.599569 9.535268 5.743981 45 H 2.631887 3.929941 3.455312 7.854251 4.314610 46 H 2.745155 4.782302 4.140389 8.473078 5.014322 47 H 2.699078 4.526482 4.395802 9.382313 5.560898 48 H 3.427888 5.713600 5.374937 10.150505 6.475015 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398741 0.000000 24 C 2.782820 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015482 9.053770 8.999349 7.884743 6.674172 27 C 8.706491 9.618772 9.369050 8.138630 7.046384 28 C 10.083482 11.000251 10.732578 9.483811 8.412467 29 C 10.820346 11.833863 11.693959 10.504741 9.356106 30 C 10.279665 11.387043 11.407485 10.316235 9.085450 31 C 8.923697 10.050469 10.126344 9.084742 7.825800 32 H 8.966965 9.530673 9.244678 8.346282 7.705400 33 H 8.978122 10.028446 10.214570 9.380203 8.252452 34 H 5.148987 6.027403 5.843898 4.703098 3.517506 35 H 6.802508 8.064228 8.377823 7.511469 6.139644 36 H 2.909793 4.235114 5.267326 5.289117 4.294376 37 H 1.080588 2.125970 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383945 2.136442 1.079649 41 H 8.286193 9.086818 8.704975 7.418137 6.423310 42 H 11.894901 12.899754 12.734080 11.525453 10.396538 43 H 10.990609 12.148196 12.253395 11.212099 9.951479 44 H 6.708052 7.877744 8.206548 7.445333 6.197509 45 H 5.310705 6.356149 6.568105 5.796547 4.630793 46 H 6.362602 7.338363 7.212586 6.061756 4.842047 47 H 6.749162 7.894663 8.044822 7.085316 5.784730 48 H 7.780636 8.868277 8.852717 7.736735 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138062 5.137036 5.711960 6.258488 6.254098 33 H 3.394570 4.308495 4.738240 4.449477 3.558653 34 H 3.181728 3.591586 4.973236 5.854998 5.614894 35 H 2.709740 3.938255 4.876731 4.949923 4.039021 36 H 7.234975 8.256499 9.528793 9.938562 9.113645 37 H 8.326316 9.154205 10.513575 11.135841 10.472968 38 H 10.034435 10.646266 12.028657 12.830213 12.335256 39 H 8.100639 8.172259 9.469110 10.584168 10.535711 40 H 5.845272 6.097196 7.445396 8.444311 8.269863 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899029 4.197832 5.176404 5.237195 4.263601 45 H 3.443742 4.433335 5.668833 6.124744 5.451744 46 H 3.360043 3.611667 4.716545 5.485216 5.324333 47 H 3.995924 4.610998 5.522544 5.912964 5.448124 48 H 2.664141 3.038844 3.795239 4.214879 3.949849 31 32 33 34 35 31 C 0.000000 32 H 5.716765 0.000000 33 H 2.932501 4.152789 0.000000 34 H 4.416178 5.389050 5.246781 0.000000 35 H 2.804369 7.004389 4.399141 3.488491 0.000000 36 H 7.763771 9.349335 8.016275 5.250107 5.199815 37 H 9.098902 9.416015 9.050775 5.696586 6.828909 38 H 10.984131 10.352192 10.832848 7.057440 8.936648 39 H 9.376989 8.350292 9.752647 4.963641 8.038005 40 H 7.066973 7.169795 7.724503 2.690550 5.584989 41 H 3.358331 5.064380 5.007852 3.154415 4.414024 42 H 3.376739 6.941975 5.223257 6.904350 5.947251 43 H 2.129389 6.932748 3.785502 6.532424 4.530593 44 H 2.972095 5.153431 2.541040 3.533792 2.451127 45 H 4.130979 4.682539 3.704995 2.395662 3.255607 46 H 4.353290 7.438532 6.392353 2.552604 3.054035 47 H 4.500941 8.579565 6.691687 3.836880 2.508507 48 H 3.199554 7.594935 5.775263 3.652350 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263498 0.000000 38 H 4.686121 2.449299 0.000000 39 H 6.304102 4.943526 4.291544 0.000000 40 H 4.768855 4.285824 4.942320 2.465973 0.000000 41 H 8.175718 8.844669 10.138009 7.347801 5.422120 42 H 10.993769 12.213842 13.900879 11.566163 9.465824 43 H 9.610527 11.099359 13.062737 11.485321 9.182133 44 H 5.522495 6.719694 8.685229 7.982843 5.776926 45 H 4.826528 5.503510 7.206793 6.318233 4.272004 46 H 5.799927 6.801978 8.358381 6.287398 3.970961 47 H 5.429665 6.936480 8.818264 7.499999 5.133380 48 H 6.718196 8.072328 9.856939 7.990530 5.625175 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246659 4.715713 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371375 6.436869 6.187917 4.651682 4.332072 47 H 4.720078 6.816392 6.074728 4.766622 4.906483 48 H 3.315716 5.103958 4.705247 4.427657 4.777048 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630533533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232008746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000003 0.000019 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1268 224. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000016 0.000005761 0.000002277 2 9 0.000002910 0.000004379 0.000002049 3 9 -0.000002799 -0.000002501 -0.000001302 4 8 -0.000000892 -0.000001289 -0.000000747 5 7 0.000005023 -0.000001089 0.000000059 6 7 0.000004921 -0.000003930 -0.000000905 7 7 0.000007381 -0.000003182 -0.000000256 8 7 -0.000001530 0.000001266 0.000000427 9 7 -0.000003701 -0.000007505 -0.000003373 10 6 0.000006120 -0.000004809 -0.000001103 11 6 0.000006507 -0.000000862 0.000000296 12 6 0.000003127 0.000000473 0.000000627 13 6 0.000000029 0.000000589 0.000000335 14 6 -0.000001039 0.000003338 0.000001085 15 6 -0.000004159 0.000003451 0.000000862 16 6 -0.000000817 0.000003148 0.000001299 17 6 -0.000000251 0.000004061 0.000001523 18 6 -0.000000980 0.000001796 0.000000451 19 6 -0.000003082 -0.000006016 -0.000002588 20 6 -0.000001652 -0.000000242 -0.000000299 21 6 -0.000000929 0.000000025 -0.000000194 22 6 -0.000001550 -0.000001841 -0.000000858 23 6 -0.000002632 -0.000004063 -0.000001875 24 6 -0.000003427 -0.000004221 -0.000002178 25 6 -0.000003039 -0.000002299 -0.000001310 26 6 0.000000263 0.000000772 0.000000441 27 6 -0.000001147 -0.000000966 -0.000000612 28 6 -0.000001520 -0.000000699 -0.000000418 29 6 -0.000000009 0.000000954 0.000000392 30 6 0.000001418 0.000002773 0.000001138 31 6 0.000001227 0.000002850 0.000001110 32 1 0.000006685 -0.000006819 -0.000001857 33 1 0.000006955 0.000000941 0.000001212 34 1 -0.000001438 -0.000001289 -0.000000525 35 1 -0.000000143 0.000004845 0.000001835 36 1 0.000000129 0.000004983 0.000001930 37 1 0.000000204 0.000001551 0.000000652 38 1 -0.000000790 -0.000001716 -0.000000700 39 1 -0.000004458 -0.000005895 -0.000002831 40 1 -0.000003531 -0.000002541 -0.000001376 41 1 -0.000002377 -0.000002310 -0.000001178 42 1 -0.000000231 0.000001033 0.000000399 43 1 0.000002452 0.000004178 0.000001939 44 1 0.000004046 0.000002419 0.000001392 45 1 0.000003206 0.000000073 0.000000453 46 1 -0.000005099 0.000001775 0.000000099 47 1 -0.000005075 0.000005110 0.000001382 48 1 -0.000004319 0.000003542 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007505 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000068 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= 8.32D-11 DEPred=-3.13D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00234 0.00318 0.00354 0.00690 Eigenvalues --- 0.00844 0.01142 0.01364 0.01687 0.01762 Eigenvalues --- 0.01830 0.01899 0.01950 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02292 Eigenvalues --- 0.02303 0.02313 0.02318 0.02333 0.02558 Eigenvalues --- 0.02608 0.02691 0.03858 0.04722 0.04828 Eigenvalues --- 0.04967 0.05124 0.05380 0.05463 0.05591 Eigenvalues --- 0.05697 0.05956 0.05979 0.06563 0.07014 Eigenvalues --- 0.07573 0.08342 0.08492 0.09606 0.12766 Eigenvalues --- 0.14824 0.15565 0.15863 0.15896 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16025 0.16087 0.16171 0.16484 0.17129 Eigenvalues --- 0.19212 0.19509 0.20837 0.22052 0.22245 Eigenvalues --- 0.22837 0.22906 0.23117 0.23633 0.24043 Eigenvalues --- 0.24279 0.24658 0.24957 0.25005 0.25059 Eigenvalues --- 0.25245 0.25734 0.25869 0.26461 0.26492 Eigenvalues --- 0.29602 0.30033 0.30559 0.31309 0.32517 Eigenvalues --- 0.33676 0.34141 0.34840 0.34949 0.35000 Eigenvalues --- 0.35058 0.35117 0.35359 0.35849 0.35951 Eigenvalues --- 0.35989 0.36000 0.36041 0.36069 0.36182 Eigenvalues --- 0.36412 0.36493 0.36638 0.37272 0.38589 Eigenvalues --- 0.39209 0.40273 0.41430 0.42387 0.42929 Eigenvalues --- 0.43214 0.43856 0.46106 0.46210 0.46936 Eigenvalues --- 0.47099 0.47359 0.47632 0.47979 0.48321 Eigenvalues --- 0.48845 0.49509 0.50653 0.52192 0.52827 Eigenvalues --- 0.53592 0.53847 0.54562 0.55814 0.60204 Eigenvalues --- 0.63658 0.67418 1.28972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-8.99085991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46821 0.53179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 -0.00000 0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 -0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 0.00000 2.49243 R11 2.56233 0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 0.00000 2.49198 R13 2.45958 -0.00000 -0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 -0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 -0.00000 0.00000 -0.00000 2.64239 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 -0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.537866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902626 8.103298 6.707139 2 9 0 -1.697551 11.031064 3.033312 3 9 0 2.321381 9.169077 -0.073992 4 8 0 1.177220 8.315213 4.492732 5 7 0 1.079579 11.286793 4.980644 6 7 0 2.365585 11.070337 5.324584 7 7 0 2.158121 13.025403 4.211692 8 7 0 -0.480596 7.326323 6.511784 9 7 0 3.577259 4.015133 12.028401 10 6 0 2.968205 12.140249 4.843197 11 6 0 0.976817 12.448667 4.315878 12 6 0 0.046919 10.313856 5.240960 13 6 0 0.063460 9.133612 4.239664 14 6 0 -1.258227 8.319402 4.395990 15 6 0 -1.262752 7.089749 3.487170 16 6 0 -1.428024 7.895496 5.824428 17 6 0 -2.170547 7.374877 8.072380 18 6 0 -0.877247 7.027818 7.795491 19 6 0 2.820837 4.525212 11.312925 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209541 6.270309 10.078508 22 6 0 0.686235 5.659433 10.933962 23 6 0 1.889848 5.153188 10.432458 24 6 0 2.181542 5.265135 9.070327 25 6 0 1.275832 5.875755 8.223199 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221439 9.171286 1.995201 28 6 0 1.317944 9.627573 0.693816 29 6 0 0.424518 10.533179 0.153487 30 6 0 -0.603799 11.000356 0.960234 31 6 0 -0.697586 10.542469 2.259110 32 1 0 4.028970 12.289556 4.958829 33 1 0 0.036849 12.824716 3.947779 34 1 0 0.991240 7.853621 5.328408 35 1 0 -2.085158 8.975306 4.125426 36 1 0 -2.727360 7.232291 8.982127 37 1 0 -1.127891 6.671757 10.482418 38 1 0 0.464225 5.577273 11.987851 39 1 0 3.110960 4.872871 8.683919 40 1 0 1.495132 5.957186 7.169198 41 1 0 1.937585 8.464204 2.381892 42 1 0 0.535074 10.864567 -0.868056 43 1 0 -1.328205 11.713673 0.596312 44 1 0 -0.907548 10.831567 5.209654 45 1 0 0.199251 9.921155 6.243409 46 1 0 -0.412451 6.452169 3.721740 47 1 0 -2.178378 6.518445 3.627678 48 1 0 -1.197890 7.387579 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849848 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646897 4.215456 4.784679 0.000000 5 N 5.382694 3.401463 5.619264 3.012952 0.000000 6 N 6.202325 4.664820 5.723755 3.113663 1.348688 7 N 7.487693 4.498020 5.767581 4.819444 2.185704 8 N 2.551095 5.225501 7.390484 2.793355 4.523700 9 N 9.328335 12.568156 13.213943 9.002066 10.430069 10 C 7.364640 5.125939 5.781435 4.238084 2.077062 11 C 6.296859 3.287372 5.642209 4.142086 1.342544 12 C 3.966871 2.903666 5.893421 2.414954 1.442483 13 C 3.993451 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437372 3.822639 15 C 3.752955 3.991115 5.463651 2.909705 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301272 17 C 1.711847 6.243688 9.474173 4.990557 5.951911 18 C 2.538372 6.275128 8.760421 4.097127 5.467304 19 C 8.171536 11.458357 12.307592 7.973746 9.425962 20 C 3.975418 7.547001 9.488110 4.770621 6.242814 21 C 4.688143 8.632135 10.857333 6.107834 7.267404 22 C 6.059574 9.846681 11.669034 6.984532 8.201458 23 C 6.748997 10.107731 11.256068 6.766579 8.246207 24 C 6.283995 9.205371 9.943786 5.591602 7.362078 25 C 4.971911 7.896401 8.987909 4.458370 6.311261 26 C 5.204201 2.363694 3.615463 2.349699 2.869738 27 C 6.352233 3.613441 2.343382 2.640544 3.661743 28 C 7.503111 4.066477 1.344111 4.021672 4.602903 29 C 7.741096 3.611711 2.347469 4.931022 4.929349 30 C 6.834067 2.344118 3.602760 4.781272 4.368009 31 C 5.531430 1.355745 4.055088 3.669419 3.334528 32 H 8.284224 6.171261 6.162997 4.913769 3.115271 33 H 6.208573 2.657363 5.895543 4.683273 2.125866 34 H 4.138289 4.753232 5.717134 0.972631 3.451871 35 H 2.844977 2.359893 6.090176 3.348693 4.011226 36 H 2.442323 7.132993 10.547711 6.047573 6.851543 37 H 4.410411 8.649697 11.382964 6.625016 7.512723 38 H 6.752956 10.705181 12.721562 8.011336 9.059704 39 H 7.106795 9.642328 9.786819 5.758048 7.679789 40 H 4.915239 7.283064 7.966350 3.581177 5.776432 41 H 6.501204 4.497481 2.583700 2.248555 3.931500 42 H 8.765042 4.498112 2.587686 5.970729 5.889147 43 H 7.270201 2.557605 4.499306 5.745326 5.020161 44 H 3.696789 2.323869 6.411456 3.345485 2.051426 45 H 3.625093 3.890306 6.706610 2.569114 2.057795 46 H 4.223719 4.805382 5.409529 2.567570 5.213883 47 H 3.538273 4.576920 6.401253 3.903426 5.931437 48 H 4.648450 3.724790 4.678699 3.272054 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688256 0.000000 9 N 9.807406 12.012487 7.606788 0.000000 10 C 1.318938 1.355924 6.152422 10.863500 0.000000 11 C 2.201354 1.318697 5.760595 11.720487 2.082982 12 C 2.440382 3.587346 3.289167 9.909922 3.468117 13 C 3.198083 4.419777 2.953780 9.960423 4.223939 14 C 4.643484 5.818235 2.463230 10.008114 5.715033 15 C 5.690870 6.889071 3.133054 10.287449 6.726615 16 C 4.972015 6.463536 1.301552 8.865628 6.189311 17 C 6.464000 8.097575 2.300816 7.744369 7.716422 18 C 5.741368 7.617619 1.376351 6.843714 7.045602 19 C 8.882914 11.095943 6.465032 1.159422 9.993393 20 C 6.221073 8.289313 2.455748 5.377765 7.516398 21 C 7.229892 9.255088 3.729632 4.819518 8.483086 22 C 7.972655 10.080321 4.867821 3.501363 9.181819 23 C 7.831306 10.037015 5.070819 2.586418 9.012309 24 C 6.911210 9.155798 4.228666 3.501533 8.108925 25 C 6.047579 8.245489 2.849232 4.820586 7.316586 26 C 3.620656 4.165662 4.409836 11.310035 4.258088 27 C 4.000032 4.543614 5.167236 11.523927 4.469565 28 C 4.962170 4.962519 6.509934 12.848222 5.123891 29 C 5.549462 5.068095 7.178516 13.908209 5.571929 30 C 5.279175 4.722394 6.658334 13.739684 5.397774 31 C 4.365638 4.258240 5.336283 12.502778 4.761137 32 H 2.094545 2.144705 6.883424 10.892610 1.077444 33 H 3.224353 2.147027 6.088859 12.467547 3.140560 34 H 3.498014 5.418118 1.960796 8.143181 4.745419 35 H 5.063225 5.866528 3.314886 10.914362 6.005708 36 H 7.351619 8.954615 3.340567 7.705719 8.582439 37 H 7.625951 9.512555 4.075952 5.620156 8.859076 38 H 8.842401 10.900118 5.825734 3.483232 10.019414 39 H 7.088674 9.347325 4.861776 3.484065 8.221090 40 H 5.504962 7.690649 2.492033 5.631934 6.768345 41 H 3.954055 4.919486 4.919185 10.748856 4.542412 42 H 6.460798 5.753898 8.246987 14.916040 6.337657 43 H 6.034445 5.190962 7.413508 14.629551 6.056165 44 H 3.283842 3.899638 3.763584 10.633559 4.107116 45 H 2.618752 4.195402 2.695806 8.930743 3.814718 46 H 5.622639 7.074977 2.924574 9.531923 6.711241 47 H 6.651828 7.841352 3.442848 10.486472 7.718127 48 H 5.879558 6.795512 4.132769 11.228121 6.760844 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439421 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892120 2.503784 1.499654 2.477765 17 C 7.054116 4.644534 4.772174 3.903883 4.682899 18 C 6.703049 4.263539 4.238302 3.656494 4.325978 19 C 10.730341 8.835824 8.880963 8.881365 9.192116 20 C 7.544467 5.242685 5.249704 4.912689 5.438165 21 C 8.531557 6.310144 6.508850 6.131031 6.725064 22 C 9.485630 7.381236 7.567787 7.321301 7.829373 23 C 9.564005 7.548545 7.584864 7.508278 7.869319 24 C 8.698234 6.686572 6.541153 6.558199 6.809113 25 C 7.652433 5.486412 5.286967 5.200038 5.508916 26 C 3.289885 2.527690 1.516852 2.516200 3.004240 27 C 4.023258 3.635920 2.525856 3.555029 3.567908 28 C 4.603723 4.771059 3.793516 4.696175 4.572019 29 C 4.615151 5.106179 4.334281 5.072600 5.081095 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118833 6.635764 7.563471 33 H 1.077242 2.824330 3.702723 4.709137 5.898387 34 H 4.705303 2.636692 1.919509 2.479205 3.009009 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918673 5.584711 5.821911 4.936883 5.688581 37 H 8.707968 6.489834 6.815572 6.306848 7.009023 38 H 10.312031 8.254084 8.534785 8.253634 8.805204 39 H 9.001502 7.130682 6.869684 7.025290 7.144936 40 H 7.109811 4.979558 4.552091 4.566370 4.737716 41 H 4.532033 3.894882 2.722456 3.780313 3.654165 42 H 5.438537 6.153183 5.413634 6.115879 6.037335 43 H 4.437174 5.042144 4.676266 5.095442 5.453624 44 H 2.639067 1.086283 2.183297 2.663832 4.134528 45 H 3.272354 1.087347 2.157234 2.846545 4.213214 46 H 6.183934 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818473 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218343 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446752 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257943 6.734673 27 C 4.828071 7.187820 6.530107 10.533948 7.362842 28 C 6.071541 8.466842 7.874731 11.876795 8.739045 29 C 6.522948 8.911683 8.507784 12.898491 9.517751 30 C 5.829227 8.135196 7.910536 12.682028 9.047038 31 C 4.500166 6.782135 6.560227 11.426209 7.714655 32 H 7.059448 8.501898 7.733273 10.105403 8.039368 33 H 5.474018 7.182317 7.017443 11.440181 8.010616 34 H 2.469945 4.213725 3.203076 7.088031 3.802406 35 H 2.117646 4.259943 4.326793 9.774061 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718417 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032715 2.677065 4.580232 2.144417 41 H 4.847866 7.102467 6.268457 9.800978 6.920219 42 H 7.580137 9.971445 9.579789 13.920792 10.586200 43 H 6.474692 8.684831 8.601674 13.554864 9.808989 44 H 3.044561 4.662518 4.599563 9.535245 5.743968 45 H 2.631894 3.929963 3.455316 7.854229 4.314603 46 H 2.745156 4.782297 4.140394 8.473100 5.014333 47 H 2.699076 4.526469 4.395802 9.382333 5.560906 48 H 3.427887 5.713594 5.374940 10.150522 6.475022 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015493 9.053779 8.999348 7.884732 6.674160 27 C 8.706504 9.618784 9.369054 8.138625 7.046377 28 C 10.083495 11.000263 10.732583 9.483807 8.412462 29 C 10.820357 11.833873 11.693961 10.504734 9.356098 30 C 10.279675 11.387050 11.407483 10.316224 9.085439 31 C 8.923706 10.050476 10.126341 9.084729 7.825788 32 H 8.967019 9.530720 9.244685 8.346250 7.705370 33 H 8.978129 10.028447 10.214549 9.380164 8.252415 34 H 5.149000 6.027415 5.843899 4.703088 3.517493 35 H 6.802509 8.064230 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286207 9.086833 8.704983 7.418135 6.423306 42 H 11.894912 12.899764 12.734083 11.525448 10.396532 43 H 10.990617 12.148202 12.253391 11.212087 9.951467 44 H 6.708057 7.877742 8.206527 7.445296 6.197473 45 H 5.310722 6.356156 6.568086 5.796504 4.630751 46 H 6.362606 7.338372 7.212605 6.061785 4.842075 47 H 6.749156 7.894663 8.044839 7.085345 5.784758 48 H 7.780639 8.868284 8.852732 7.736756 6.467214 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138044 5.137016 5.711931 6.258454 6.254067 33 H 3.394590 4.308523 4.738270 4.449503 3.558672 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234980 8.256503 9.528796 9.938565 9.113649 37 H 8.326336 9.154225 10.513595 11.135860 10.472986 38 H 10.034450 10.646284 12.028674 12.830228 12.335269 39 H 8.100620 8.172246 9.469099 10.584154 10.535692 40 H 5.845249 6.097178 7.445381 8.444295 8.269843 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176408 5.237199 4.263604 45 H 3.443741 4.433333 5.668831 6.124742 5.451743 46 H 3.360042 3.611665 4.716543 5.485215 5.324334 47 H 3.995924 4.610997 5.522543 5.912965 5.448126 48 H 2.664142 3.038843 3.795239 4.214880 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716741 0.000000 33 H 2.932515 4.152789 0.000000 34 H 4.416178 5.389055 5.246789 0.000000 35 H 2.804370 7.004382 4.399139 3.488491 0.000000 36 H 7.763776 9.349377 8.016279 5.250114 5.199814 37 H 9.098921 9.416099 9.050803 5.696608 6.828913 38 H 10.984142 10.352261 10.832860 7.057457 8.936650 39 H 9.376968 8.350224 9.752591 4.963621 8.038002 40 H 7.066951 7.169726 7.724448 2.690517 5.584986 41 H 3.358331 5.064367 5.007880 3.154416 4.414022 42 H 3.376739 6.941938 5.223282 6.904350 5.947250 43 H 2.129389 6.932714 3.785514 6.532424 4.530594 44 H 2.972098 5.153431 2.541035 3.533788 2.451126 45 H 4.130979 4.682543 3.704991 2.395657 3.255612 46 H 4.353291 7.438528 6.392364 2.552606 3.054035 47 H 4.500943 8.579560 6.691692 3.836881 2.508507 48 H 3.199556 7.594924 5.775276 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285825 4.942320 2.465972 0.000000 41 H 8.175722 8.844690 10.138029 7.347791 5.422103 42 H 10.993771 12.213860 13.900894 11.566150 9.465810 43 H 9.610532 11.099376 13.062748 11.485301 9.182113 44 H 5.522504 6.719718 8.685236 7.982792 5.776874 45 H 4.826554 5.503553 7.206812 6.318173 4.271937 46 H 5.799920 6.801974 8.358385 6.287434 3.971001 47 H 5.429649 6.936461 8.818257 7.500039 5.133425 48 H 6.718188 8.072324 9.856942 7.990557 5.625203 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371371 6.436869 6.187918 4.651680 4.332074 47 H 4.720075 6.816393 6.074732 4.766621 4.906486 48 H 3.315714 5.103959 4.705250 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630436087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231911285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000003 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3142 1761. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000101 0.000005791 0.000002246 2 9 0.000002936 0.000004341 0.000002027 3 9 -0.000002794 -0.000002494 -0.000001311 4 8 -0.000001099 -0.000001377 -0.000000643 5 7 0.000004720 -0.000001339 0.000000089 6 7 0.000004677 -0.000003772 -0.000000900 7 7 0.000007568 -0.000003165 -0.000000297 8 7 -0.000001500 0.000001274 0.000000378 9 7 -0.000003666 -0.000007530 -0.000003359 10 6 0.000006316 -0.000004702 -0.000001155 11 6 0.000006553 -0.000000953 0.000000410 12 6 0.000003176 0.000000575 0.000000601 13 6 0.000000276 0.000000835 0.000000328 14 6 -0.000001145 0.000003218 0.000001099 15 6 -0.000004117 0.000003416 0.000000834 16 6 -0.000000913 0.000003213 0.000001126 17 6 -0.000000183 0.000004083 0.000001564 18 6 -0.000001101 0.000001739 0.000000569 19 6 -0.000003167 -0.000005993 -0.000002634 20 6 -0.000001664 -0.000000207 -0.000000314 21 6 -0.000000842 -0.000000009 -0.000000127 22 6 -0.000001419 -0.000001852 -0.000000882 23 6 -0.000002742 -0.000003991 -0.000001885 24 6 -0.000003480 -0.000004254 -0.000002124 25 6 -0.000002976 -0.000002369 -0.000001266 26 6 0.000000101 0.000000885 0.000000334 27 6 -0.000001320 -0.000000884 -0.000000477 28 6 -0.000001426 -0.000000749 -0.000000486 29 6 -0.000000087 0.000001008 0.000000383 30 6 0.000001373 0.000002738 0.000001263 31 6 0.000001496 0.000002604 0.000001185 32 1 0.000006667 -0.000006806 -0.000001843 33 1 0.000006943 0.000000895 0.000001174 34 1 -0.000001340 -0.000001197 -0.000000634 35 1 -0.000000128 0.000004822 0.000001860 36 1 0.000000142 0.000004947 0.000001934 37 1 0.000000182 0.000001627 0.000000655 38 1 -0.000000766 -0.000001690 -0.000000750 39 1 -0.000004479 -0.000005923 -0.000002830 40 1 -0.000003558 -0.000002559 -0.000001410 41 1 -0.000002339 -0.000002319 -0.000001174 42 1 -0.000000216 0.000001031 0.000000381 43 1 0.000002431 0.000004196 0.000001913 44 1 0.000004157 0.000002372 0.000001417 45 1 0.000003190 0.000000086 0.000000402 46 1 -0.000005139 0.000001788 0.000000082 47 1 -0.000005082 0.000005108 0.000001379 48 1 -0.000004316 0.000003537 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007568 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000016 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= -1.31D-10 DEPred=-3.54D-11 R= 3.70D+00 Trust test= 3.70D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00230 0.00287 0.00345 0.00690 Eigenvalues --- 0.00842 0.01134 0.01355 0.01686 0.01757 Eigenvalues --- 0.01827 0.01893 0.01949 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02240 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02292 Eigenvalues --- 0.02303 0.02313 0.02318 0.02333 0.02549 Eigenvalues --- 0.02608 0.02685 0.03827 0.04721 0.04826 Eigenvalues --- 0.04963 0.05126 0.05379 0.05459 0.05591 Eigenvalues --- 0.05697 0.05946 0.05981 0.06553 0.06930 Eigenvalues --- 0.07559 0.08298 0.08468 0.09606 0.12753 Eigenvalues --- 0.14805 0.15536 0.15844 0.15897 0.15989 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16023 0.16084 0.16171 0.16468 0.17131 Eigenvalues --- 0.19209 0.19493 0.20872 0.22052 0.22243 Eigenvalues --- 0.22822 0.22882 0.23110 0.23626 0.24049 Eigenvalues --- 0.24289 0.24658 0.24957 0.25003 0.25067 Eigenvalues --- 0.25257 0.25736 0.25859 0.26452 0.26491 Eigenvalues --- 0.29550 0.30036 0.30523 0.31263 0.32505 Eigenvalues --- 0.33661 0.34141 0.34813 0.34941 0.34997 Eigenvalues --- 0.35052 0.35113 0.35352 0.35848 0.35950 Eigenvalues --- 0.35990 0.36001 0.36040 0.36066 0.36177 Eigenvalues --- 0.36412 0.36493 0.36629 0.37286 0.38577 Eigenvalues --- 0.39229 0.40293 0.41369 0.42409 0.42931 Eigenvalues --- 0.43191 0.43829 0.46110 0.46210 0.46909 Eigenvalues --- 0.47085 0.47360 0.47630 0.47995 0.48322 Eigenvalues --- 0.48847 0.49490 0.50638 0.52184 0.52781 Eigenvalues --- 0.53544 0.53828 0.54576 0.55829 0.60188 Eigenvalues --- 0.63631 0.67507 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.99845983D-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= 2.14490597D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 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D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.923678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902622 8.103306 6.707141 2 9 0 -1.697555 11.031059 3.033308 3 9 0 2.321389 9.169083 -0.073988 4 8 0 1.177222 8.315217 4.492734 5 7 0 1.079573 11.286796 4.980645 6 7 0 2.365577 11.070345 5.324591 7 7 0 2.158113 13.025409 4.211696 8 7 0 -0.480595 7.326320 6.511782 9 7 0 3.577256 4.015121 12.028396 10 6 0 2.968196 12.140258 4.843205 11 6 0 0.976809 12.448669 4.315878 12 6 0 0.046914 10.313857 5.240960 13 6 0 0.063461 9.133612 4.239664 14 6 0 -1.258225 8.319399 4.395988 15 6 0 -1.262745 7.089745 3.487170 16 6 0 -1.428023 7.895495 5.824427 17 6 0 -2.170543 7.374886 8.072382 18 6 0 -0.877245 7.027820 7.795491 19 6 0 2.820834 4.525203 11.312921 20 6 0 0.069068 6.385242 8.712450 21 6 0 -0.209530 6.270328 10.078511 22 6 0 0.686245 5.659450 10.933964 23 6 0 1.889847 5.153182 10.432455 24 6 0 2.181531 5.265111 9.070320 25 6 0 1.275822 5.875733 8.223193 26 6 0 0.192924 9.629567 2.812041 27 6 0 1.221442 9.171289 1.995203 28 6 0 1.317948 9.627576 0.693818 29 6 0 0.424521 10.533179 0.153487 30 6 0 -0.603799 11.000353 0.960232 31 6 0 -0.697587 10.542467 2.259108 32 1 0 4.028961 12.289568 4.958841 33 1 0 0.036842 12.824715 3.947774 34 1 0 0.991242 7.853623 5.328409 35 1 0 -2.085157 8.975301 4.125422 36 1 0 -2.727354 7.232304 8.982131 37 1 0 -1.127871 6.671794 10.482424 38 1 0 0.464243 5.577304 11.987856 39 1 0 3.110940 4.872829 8.683909 40 1 0 1.495114 5.957150 7.169189 41 1 0 1.937590 8.464210 2.381895 42 1 0 0.535077 10.864567 -0.868056 43 1 0 -1.328207 11.713668 0.596308 44 1 0 -0.907554 10.831565 5.209651 45 1 0 0.199245 9.921157 6.243409 46 1 0 -0.412443 6.452168 3.721743 47 1 0 -2.178370 6.518440 3.627676 48 1 0 -1.197880 7.387574 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849842 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646895 4.215456 4.784679 0.000000 5 N 5.382682 3.401465 5.619265 3.012952 0.000000 6 N 6.202313 4.664822 5.723758 3.113664 1.348688 7 N 7.487681 4.498022 5.767581 4.819443 2.185705 8 N 2.551095 5.225502 7.390484 2.793355 4.523702 9 N 9.328335 12.568159 13.213940 9.002066 10.430076 10 C 7.364628 5.125942 5.781438 4.238084 2.077062 11 C 6.296849 3.287374 5.642207 4.142085 1.342544 12 C 3.966861 2.903666 5.893421 2.414954 1.442483 13 C 3.993447 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789325 2.437372 3.822639 15 C 3.752961 3.991116 5.463653 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955820 4.301270 17 C 1.711847 6.243684 9.474172 4.990555 5.951901 18 C 2.538372 6.275127 8.760421 4.097125 5.467301 19 C 8.171536 11.458360 12.307590 7.973746 9.425968 20 C 3.975418 7.547001 9.488109 4.770620 6.242814 21 C 4.688144 8.632129 10.857327 6.107827 7.267391 22 C 6.059574 9.846677 11.669029 6.984526 8.201448 23 C 6.748997 10.107733 11.256066 6.766578 8.246211 24 C 6.283994 9.205378 9.943788 5.591608 7.362096 25 C 4.971910 7.896408 8.987912 4.458377 6.311278 26 C 5.204198 2.363694 3.615463 2.349699 2.869739 27 C 6.352232 3.613441 2.343382 2.640544 3.661743 28 C 7.503110 4.066477 1.344111 4.021673 4.602904 29 C 7.741094 3.611711 2.347469 4.931022 4.929350 30 C 6.834064 2.344118 3.602760 4.781272 4.368010 31 C 5.531426 1.355745 4.055088 3.669419 3.334530 32 H 8.284212 6.171264 6.163002 4.913770 3.115271 33 H 6.208563 2.657364 5.895538 4.683270 2.125866 34 H 4.138286 4.753232 5.717134 0.972631 3.451872 35 H 2.844977 2.359892 6.090176 3.348694 4.011226 36 H 2.442324 7.132988 10.547711 6.047570 6.851532 37 H 4.410412 8.649685 11.382955 6.625004 7.512697 38 H 6.752957 10.705174 12.721554 8.011327 9.059687 39 H 7.106794 9.642339 9.786825 5.758059 7.679817 40 H 4.915237 7.283076 7.966358 3.581194 5.776463 41 H 6.501204 4.497481 2.583701 2.248555 3.931500 42 H 8.765041 4.498112 2.587686 5.970729 5.889148 43 H 7.270197 2.557605 4.499306 5.745326 5.020163 44 H 3.696778 2.323869 6.411455 3.345485 2.051426 45 H 3.625080 3.890306 6.706610 2.569114 2.057795 46 H 4.223724 4.805383 5.409532 2.567570 5.213884 47 H 3.538283 4.576919 6.401254 3.903426 5.931437 48 H 4.648456 3.724791 4.678699 3.272052 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688258 0.000000 9 N 9.807413 12.012496 7.606788 0.000000 10 C 1.318938 1.355924 6.152424 10.863507 0.000000 11 C 2.201354 1.318697 5.760598 11.720495 2.082982 12 C 2.440382 3.587346 3.289170 9.909928 3.468117 13 C 3.198084 4.419777 2.953781 9.960425 4.223940 14 C 4.643485 5.818235 2.463229 10.008113 5.715033 15 C 5.690871 6.889071 3.133051 10.287442 6.726617 16 C 4.972013 6.463535 1.301552 8.865627 6.189309 17 C 6.463989 8.097565 2.300816 7.744369 7.716411 18 C 5.741363 7.617615 1.376351 6.843713 7.045597 19 C 8.882919 11.095950 6.465032 1.159422 9.993399 20 C 6.221072 8.289313 2.455747 5.377765 7.516396 21 C 7.229875 9.255072 3.729631 4.819518 8.483068 22 C 7.972641 10.080309 4.867819 3.501363 9.181804 23 C 7.831309 10.037019 5.070818 2.586418 9.012313 24 C 6.911230 9.155818 4.228666 3.501533 8.108946 25 C 6.047598 8.245508 2.849233 4.820586 7.316606 26 C 3.620659 4.165662 4.409837 11.310035 4.258090 27 C 4.000036 4.543614 5.167236 11.523927 4.469568 28 C 4.962174 4.962520 6.509934 12.848221 5.123894 29 C 5.549466 5.068097 7.178516 13.908209 5.571933 30 C 5.279179 4.722396 6.658334 13.739685 5.397778 31 C 4.365641 4.258242 5.336284 12.502780 4.761141 32 H 2.094546 2.144705 6.883426 10.892617 1.077444 33 H 3.224353 2.147027 6.088861 12.467555 3.140560 34 H 3.498015 5.418118 1.960797 8.143181 4.745420 35 H 5.063226 5.866529 3.314886 10.914362 6.005710 36 H 7.351605 8.954602 3.340567 7.705719 8.582425 37 H 7.625921 9.512525 4.075950 5.620156 8.859044 38 H 8.842379 10.900097 5.825733 3.483232 10.019390 39 H 7.088708 9.347359 4.861777 3.484065 8.221125 40 H 5.504998 7.690683 2.492035 5.631934 6.768382 41 H 3.954058 4.919485 4.919185 10.748855 4.542413 42 H 6.460802 5.753900 8.246987 14.916040 6.337662 43 H 6.034448 5.190965 7.413508 14.629553 6.056169 44 H 3.283842 3.899638 3.763587 10.633565 4.107116 45 H 2.618751 4.195402 2.695809 8.930750 3.814718 46 H 5.622640 7.074978 2.924569 9.531914 6.711242 47 H 6.651829 7.841353 3.442845 10.486464 7.718128 48 H 5.879559 6.795513 4.132766 11.228114 6.760845 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439421 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892118 2.503783 1.499654 2.477765 17 C 7.054107 4.644526 4.772171 3.903883 4.682903 18 C 6.703047 4.263537 4.238301 3.656493 4.325977 19 C 10.730348 8.835829 8.880964 8.881363 9.192110 20 C 7.544467 5.242685 5.249703 4.912689 5.438162 21 C 8.531544 6.310134 6.508844 6.131029 6.725064 22 C 9.485621 7.381230 7.567782 7.321299 7.829371 23 C 9.564010 7.548549 7.584865 7.508276 7.869314 24 C 8.698252 6.686586 6.541159 6.558199 6.809104 25 C 7.652451 5.486426 5.286974 5.200037 5.508907 26 C 3.289884 2.527690 1.516852 2.516200 3.004241 27 C 4.023257 3.635920 2.525856 3.555030 3.567909 28 C 4.603722 4.771059 3.793516 4.696175 4.572021 29 C 4.615151 5.106179 4.334281 5.072600 5.081096 30 C 3.981997 4.383987 3.832053 4.406837 4.702391 31 C 3.266116 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118834 6.635765 7.563472 33 H 1.077242 2.824330 3.702721 4.709137 5.898386 34 H 4.705303 2.636693 1.919509 2.479205 3.009008 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918662 5.584702 5.821908 4.936884 5.688585 37 H 8.707942 6.489814 6.815561 6.306845 7.009027 38 H 10.312014 8.254072 8.534778 8.253632 8.805205 39 H 9.001531 7.130704 6.869695 7.025290 7.144924 40 H 7.109841 4.979583 4.552105 4.566370 4.737703 41 H 4.532030 3.894881 2.722456 3.780314 3.654166 42 H 5.438536 6.153183 5.413634 6.115879 6.037337 43 H 4.437175 5.042144 4.676266 5.095442 5.453625 44 H 2.639068 1.086283 2.183297 2.663832 4.134527 45 H 3.272354 1.087347 2.157234 2.846544 4.213213 46 H 6.183935 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498495 2.163429 1.088348 48 H 5.818473 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218343 0.000000 21 C 4.714141 3.014991 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195448 4.257304 1.426996 2.791349 24 C 5.521197 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257944 6.734672 27 C 4.828071 7.187818 6.530107 10.533947 7.362841 28 C 6.071541 8.466841 7.874730 11.876794 8.739044 29 C 6.522948 8.911682 8.507783 12.898491 9.517750 30 C 5.829227 8.135194 7.910535 12.682029 9.047037 31 C 4.500166 6.782132 6.560225 11.426211 7.714655 32 H 7.059446 8.501886 7.733268 10.105408 8.039365 33 H 5.474017 7.182310 7.017441 11.440189 8.010617 34 H 2.469945 4.213723 3.203075 7.088031 3.802405 35 H 2.117646 4.259943 4.326793 9.774061 5.691214 36 H 3.478387 1.076109 2.207449 6.598740 2.934317 37 H 4.825399 2.718419 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876080 4.619403 2.667717 3.397234 40 H 3.756367 4.032713 2.677065 4.580232 2.144417 41 H 4.847867 7.102466 6.268456 9.800976 6.920217 42 H 7.580137 9.971444 9.579788 13.920792 10.586199 43 H 6.474692 8.684828 8.601673 13.554865 9.808988 44 H 3.044560 4.662510 4.599562 9.535250 5.743969 45 H 2.631892 3.929953 3.455313 7.854235 4.314603 46 H 2.745155 4.782299 4.140392 8.473091 5.014329 47 H 2.699077 4.526475 4.395803 9.382326 5.560904 48 H 3.427888 5.713597 5.374939 10.150515 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015487 9.053774 8.999348 7.884738 6.674166 27 C 8.706499 9.618779 9.369053 8.138629 7.046382 28 C 10.083489 11.000258 10.732582 9.483811 8.412466 29 C 10.820352 11.833868 11.693961 10.504739 9.356103 30 C 10.279669 11.387045 11.407484 10.316230 9.085445 31 C 8.923700 10.050471 10.126342 9.084735 7.825794 32 H 8.966999 9.530704 9.244688 8.346272 7.705390 33 H 8.978119 10.028440 10.214555 9.380181 8.252431 34 H 5.148994 6.027410 5.843899 4.703093 3.517500 35 H 6.802508 8.064229 8.377823 7.511468 6.139643 36 H 2.909791 4.235113 5.267327 5.289119 4.294378 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286201 9.086827 8.704981 7.418138 6.423310 42 H 11.894906 12.899759 12.734083 11.525452 10.396536 43 H 10.990612 12.148198 12.253392 11.212093 9.951473 44 H 6.708049 7.877737 8.206532 7.445309 6.197486 45 H 5.310711 6.356149 6.568091 5.796520 4.630768 46 H 6.362605 7.338369 7.212597 6.061772 4.842062 47 H 6.749160 7.894665 8.044833 7.085333 5.784746 48 H 7.780638 8.868281 8.852726 7.736747 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138048 5.137020 5.711935 6.258460 6.254072 33 H 3.394587 4.308519 4.738265 4.449499 3.558669 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234977 8.256501 9.528794 9.938563 9.113646 37 H 8.326325 9.154216 10.513585 11.135850 10.472975 38 H 10.034442 10.646276 12.028666 12.830221 12.335261 39 H 8.100630 8.172254 9.469107 10.584163 10.535702 40 H 5.845261 6.097189 7.445391 8.444305 8.269854 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176407 5.237199 4.263604 45 H 3.443741 4.433333 5.668831 6.124743 5.451744 46 H 3.360044 3.611668 4.716546 5.485218 5.324336 47 H 3.995924 4.610998 5.522544 5.912966 5.448126 48 H 2.664142 3.038843 3.795239 4.214881 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716745 0.000000 33 H 2.932514 4.152789 0.000000 34 H 4.416178 5.389056 5.246788 0.000000 35 H 2.804369 7.004384 4.399140 3.488491 0.000000 36 H 7.763772 9.349361 8.016270 5.250112 5.199815 37 H 9.098910 9.416064 9.050781 5.696598 6.828910 38 H 10.984135 10.352234 10.832846 7.057449 8.936649 39 H 9.376979 8.350263 9.752617 4.963631 8.038003 40 H 7.066963 7.169765 7.724475 2.690533 5.584988 41 H 3.358331 5.064370 5.007876 3.154415 4.414023 42 H 3.376739 6.941944 5.223279 6.904350 5.947250 43 H 2.129389 6.932719 3.785513 6.532424 4.530593 44 H 2.972098 5.153431 2.541036 3.533789 2.451126 45 H 4.130979 4.682543 3.704992 2.395658 3.255612 46 H 4.353292 7.438530 6.392363 2.552604 3.054035 47 H 4.500943 8.579562 6.691692 3.836880 2.508507 48 H 3.199557 7.594926 5.775275 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263492 0.000000 38 H 4.686118 2.449298 0.000000 39 H 6.304104 4.943526 4.291545 0.000000 40 H 4.768858 4.285824 4.942320 2.465972 0.000000 41 H 8.175720 8.844680 10.138020 7.347798 5.422114 42 H 10.993770 12.213850 13.900886 11.566158 9.465819 43 H 9.610528 11.099365 13.062741 11.485311 9.182124 44 H 5.522496 6.719700 8.685226 7.982812 5.776896 45 H 4.826542 5.503530 7.206799 6.318197 4.271966 46 H 5.799923 6.801976 8.358385 6.287418 3.970983 47 H 5.429657 6.936472 8.818263 7.500022 5.133405 48 H 6.718192 8.072327 9.856942 7.990545 5.625190 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478373 7.181626 6.118493 1.767061 0.000000 46 H 3.371374 6.436872 6.187920 4.651680 4.332072 47 H 4.720077 6.816394 6.074732 4.766621 4.906486 48 H 3.315714 5.103961 4.705251 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631067483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232542678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2206. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000109 0.000005759 0.000002278 2 9 0.000002930 0.000004341 0.000002039 3 9 -0.000002822 -0.000002485 -0.000001287 4 8 -0.000001029 -0.000001333 -0.000000703 5 7 0.000004950 -0.000001175 0.000000053 6 7 0.000004709 -0.000003809 -0.000000914 7 7 0.000007443 -0.000003115 -0.000000335 8 7 -0.000001470 0.000001314 0.000000280 9 7 -0.000003694 -0.000007505 -0.000003383 10 6 0.000006277 -0.000004863 -0.000001065 11 6 0.000006458 -0.000000954 0.000000379 12 6 0.000003196 0.000000591 0.000000620 13 6 0.000000150 0.000000684 0.000000340 14 6 -0.000001136 0.000003243 0.000001106 15 6 -0.000004119 0.000003437 0.000000842 16 6 -0.000000864 0.000003214 0.000001187 17 6 -0.000000315 0.000004116 0.000001566 18 6 -0.000001081 0.000001766 0.000000512 19 6 -0.000003154 -0.000005998 -0.000002625 20 6 -0.000001617 -0.000000255 -0.000000255 21 6 -0.000000899 0.000000008 -0.000000124 22 6 -0.000001462 -0.000001862 -0.000000868 23 6 -0.000002666 -0.000004028 -0.000001911 24 6 -0.000003441 -0.000004244 -0.000002106 25 6 -0.000002968 -0.000002354 -0.000001287 26 6 0.000000222 0.000000803 0.000000382 27 6 -0.000001265 -0.000000906 -0.000000536 28 6 -0.000001388 -0.000000792 -0.000000452 29 6 -0.000000079 0.000000999 0.000000386 30 6 0.000001362 0.000002782 0.000001190 31 6 0.000001356 0.000002724 0.000001197 32 1 0.000006702 -0.000006804 -0.000001847 33 1 0.000006959 0.000000910 0.000001184 34 1 -0.000001379 -0.000001228 -0.000000588 35 1 -0.000000120 0.000004825 0.000001851 36 1 0.000000134 0.000004951 0.000001932 37 1 0.000000193 0.000001586 0.000000647 38 1 -0.000000779 -0.000001709 -0.000000726 39 1 -0.000004479 -0.000005902 -0.000002822 40 1 -0.000003550 -0.000002543 -0.000001404 41 1 -0.000002360 -0.000002311 -0.000001180 42 1 -0.000000218 0.000001036 0.000000370 43 1 0.000002446 0.000004186 0.000001924 44 1 0.000004110 0.000002393 0.000001413 45 1 0.000003180 0.000000072 0.000000425 46 1 -0.000005127 0.000001780 0.000000085 47 1 -0.000005079 0.000005113 0.000001381 48 1 -0.000004319 0.000003541 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007505 RMS 0.000002833 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 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= 1.34D-10 DEPred=-1.92D-12 R=-6.95D+01 Trust test=-6.95D+01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00187 0.00233 0.00306 0.00346 0.00691 Eigenvalues --- 0.00843 0.01136 0.01358 0.01687 0.01760 Eigenvalues --- 0.01828 0.01894 0.01949 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02240 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02293 Eigenvalues --- 0.02303 0.02313 0.02318 0.02332 0.02557 Eigenvalues --- 0.02608 0.02684 0.03845 0.04722 0.04828 Eigenvalues --- 0.04964 0.05126 0.05380 0.05460 0.05590 Eigenvalues --- 0.05697 0.05947 0.05977 0.06558 0.06968 Eigenvalues --- 0.07570 0.08336 0.08479 0.09602 0.12761 Eigenvalues --- 0.14818 0.15562 0.15862 0.15896 0.15989 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16025 0.16086 0.16171 0.16482 0.17139 Eigenvalues --- 0.19213 0.19494 0.20852 0.22052 0.22238 Eigenvalues --- 0.22834 0.22892 0.23123 0.23631 0.24041 Eigenvalues --- 0.24270 0.24659 0.24958 0.25005 0.25059 Eigenvalues --- 0.25248 0.25726 0.25865 0.26481 0.26492 Eigenvalues --- 0.29596 0.30035 0.30539 0.31265 0.32518 Eigenvalues --- 0.33666 0.34123 0.34824 0.34947 0.34998 Eigenvalues --- 0.35056 0.35114 0.35357 0.35849 0.35951 Eigenvalues --- 0.35989 0.36001 0.36039 0.36068 0.36180 Eigenvalues --- 0.36412 0.36493 0.36630 0.37279 0.38577 Eigenvalues --- 0.39207 0.40289 0.41398 0.42398 0.42930 Eigenvalues --- 0.43206 0.43834 0.46105 0.46207 0.46922 Eigenvalues --- 0.47095 0.47359 0.47632 0.47978 0.48329 Eigenvalues --- 0.48845 0.49503 0.50638 0.52184 0.52765 Eigenvalues --- 0.53557 0.53828 0.54580 0.55812 0.60203 Eigenvalues --- 0.63649 0.67430 1.28958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.85447744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87491442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14625 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 -0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 D12 -3.07198 0.00000 0.00000 0.00000 0.00000 -3.07198 D13 0.08215 0.00000 0.00000 0.00000 0.00000 0.08215 D14 -1.34689 0.00000 0.00000 0.00001 0.00001 -1.34687 D15 2.79769 0.00000 0.00000 0.00002 0.00002 2.79771 D16 0.75075 0.00000 0.00000 0.00002 0.00002 0.75077 D17 1.70847 0.00000 0.00000 0.00001 0.00001 1.70848 D18 -0.43014 0.00000 0.00000 0.00001 0.00001 -0.43013 D19 -2.47708 0.00000 0.00000 0.00001 0.00001 -2.47707 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13499 -0.00000 0.00000 -0.00000 -0.00000 -3.13499 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D26 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D27 -3.13867 0.00000 0.00000 0.00001 0.00001 -3.13866 D28 0.01064 0.00000 0.00000 0.00000 0.00000 0.01064 D29 -3.13833 0.00000 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-0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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=-1.156806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103280 6.707133 2 9 0 -1.697542 11.031074 3.033323 3 9 0 2.321370 9.169072 -0.073999 4 8 0 1.177218 8.315201 4.492725 5 7 0 1.079591 11.286785 4.980640 6 7 0 2.365601 11.070321 5.324558 7 7 0 2.158128 13.025399 4.211690 8 7 0 -0.480596 7.326327 6.511786 9 7 0 3.577263 4.015158 12.028415 10 6 0 2.968218 12.140235 4.843172 11 6 0 0.976822 12.448666 4.315888 12 6 0 0.046931 10.313850 5.240963 13 6 0 0.063462 9.133607 4.239663 14 6 0 -1.258229 8.319404 4.395991 15 6 0 -1.262763 7.089754 3.487167 16 6 0 -1.428025 7.895495 5.824428 17 6 0 -2.170555 7.374860 8.072374 18 6 0 -0.877251 7.027812 7.795490 19 6 0 2.820840 4.525231 11.312936 20 6 0 0.069064 6.385242 8.712452 21 6 0 -0.209558 6.270284 10.078505 22 6 0 0.686219 5.659415 10.933962 23 6 0 1.889849 5.153200 10.432465 24 6 0 2.181557 5.265172 9.070339 25 6 0 1.275845 5.875785 8.223208 26 6 0 0.192923 9.629565 2.812042 27 6 0 1.221433 9.171281 1.995197 28 6 0 1.317937 9.627572 0.693813 29 6 0 0.424516 10.533185 0.153490 30 6 0 -0.603796 11.000366 0.960241 31 6 0 -0.697583 10.542476 2.259116 32 1 0 4.028986 12.289536 4.958788 33 1 0 0.036850 12.824724 3.947807 34 1 0 0.991239 7.853612 5.328403 35 1 0 -2.085157 8.975314 4.125431 36 1 0 -2.727371 7.232266 8.982118 37 1 0 -1.127922 6.671707 10.482409 38 1 0 0.464198 5.577235 11.987847 39 1 0 3.110988 4.872932 8.683938 40 1 0 1.495158 5.957235 7.169212 41 1 0 1.937576 8.464194 2.381883 42 1 0 0.535070 10.864576 -0.868053 43 1 0 -1.328199 11.713689 0.596324 44 1 0 -0.907535 10.831563 5.209663 45 1 0 0.199269 9.921146 6.243410 46 1 0 -0.412465 6.452170 3.721732 47 1 0 -2.178392 6.518455 3.627676 48 1 0 -1.197904 7.387587 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849855 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646903 4.215455 4.784678 0.000000 5 N 5.382713 3.401456 5.619261 3.012956 0.000000 6 N 6.202350 4.664808 5.723733 3.113661 1.348688 7 N 7.487710 4.498008 5.767585 4.819453 2.185704 8 N 2.551095 5.225496 7.390486 2.793354 4.523696 9 N 9.328336 12.568147 13.213952 9.002067 10.430056 10 C 7.364662 5.125925 5.781418 4.238087 2.077062 11 C 6.296873 3.287365 5.642220 4.142097 1.342544 12 C 3.966889 2.903665 5.893421 2.414955 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752944 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955822 4.301275 17 C 1.711847 6.243691 9.474175 4.990563 5.951927 18 C 2.538372 6.275127 8.760424 4.097130 5.467309 19 C 8.171537 11.458349 12.307601 7.973748 9.425950 20 C 3.975418 7.546997 9.488115 4.770624 6.242813 21 C 4.688142 8.632137 10.857343 6.107845 7.267422 22 C 6.059573 9.846681 11.669046 6.984541 8.201469 23 C 6.748998 10.107724 11.256076 6.766580 8.246198 24 C 6.283996 9.205357 9.943788 5.591595 7.362051 25 C 4.971912 7.896388 8.987909 4.458361 6.311235 26 C 5.204205 2.363694 3.615463 2.349699 2.869735 27 C 6.352235 3.613441 2.343382 2.640544 3.661741 28 C 7.503112 4.066477 1.344111 4.021672 4.602899 29 C 7.741098 3.611712 2.347469 4.931022 4.929342 30 C 6.834071 2.344119 3.602761 4.781272 4.368001 31 C 5.531435 1.355745 4.055088 3.669419 3.334521 32 H 8.284250 6.171245 6.162970 4.913769 3.115271 33 H 6.208580 2.657363 5.895570 4.683286 2.125866 34 H 4.138294 4.753231 5.717135 0.972631 3.451873 35 H 2.844977 2.359893 6.090175 3.348693 4.011223 36 H 2.442323 7.132997 10.547713 6.047579 6.851563 37 H 4.410410 8.649707 11.382979 6.625033 7.512757 38 H 6.752955 10.705184 12.721577 8.011349 9.059725 39 H 7.106796 9.642309 9.786817 5.758033 7.679746 40 H 4.915242 7.283045 7.966344 3.581155 5.776388 41 H 6.501206 4.497481 2.583700 2.248554 3.931501 42 H 8.765044 4.498112 2.587686 5.970729 5.889140 43 H 7.270205 2.557605 4.499306 5.745326 5.020152 44 H 3.696804 2.323870 6.411458 3.345485 2.051426 45 H 3.625117 3.890307 6.706607 2.569113 2.057796 46 H 4.223710 4.805382 5.409528 2.567569 5.213884 47 H 3.538255 4.576921 6.401253 3.903425 5.931437 48 H 4.648440 3.724790 4.678699 3.272054 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688253 0.000000 9 N 9.807402 12.012476 7.606790 0.000000 10 C 1.318938 1.355924 6.152423 10.863495 0.000000 11 C 2.201354 1.318697 5.760590 11.720470 2.082982 12 C 2.440383 3.587346 3.289160 9.909907 3.468117 13 C 3.198077 4.419779 2.953778 9.960420 4.223936 14 C 4.643482 5.818234 2.463231 10.008117 5.715030 15 C 5.690865 6.889072 3.133061 10.287464 6.726612 16 C 4.972021 6.463539 1.301552 8.865629 6.189316 17 C 6.464027 8.097591 2.300816 7.744370 7.716446 18 C 5.741383 7.617624 1.376351 6.843714 7.045615 19 C 8.882912 11.095934 6.465033 1.159422 9.993391 20 C 6.221083 8.289315 2.455748 5.377766 7.516407 21 C 7.229925 9.255109 3.729634 4.819519 8.483118 22 C 7.972681 10.080337 4.867822 3.501363 9.181845 23 C 7.831307 10.037009 5.070820 2.586418 9.012310 24 C 6.911187 9.155771 4.228666 3.501534 8.108901 25 C 6.047557 8.245465 2.849232 4.820586 7.316564 26 C 3.620641 4.165661 4.409835 11.310034 4.258076 27 C 4.000014 4.543618 5.167237 11.523931 4.469553 28 C 4.962148 4.962519 6.509935 12.848227 5.123873 29 C 5.549439 5.068089 7.178516 13.908211 5.571907 30 C 5.279154 4.722383 6.658333 13.739682 5.397752 31 C 4.365621 4.258231 5.336281 12.502774 4.761120 32 H 2.094545 2.144705 6.883427 10.892612 1.077444 33 H 3.224353 2.147027 6.088851 12.467525 3.140560 34 H 3.498014 5.418123 1.960797 8.143182 4.745422 35 H 5.063221 5.866524 3.314885 10.914362 6.005704 36 H 7.351651 8.954634 3.340567 7.705720 8.582469 37 H 7.626004 9.512594 4.075954 5.620156 8.859128 38 H 8.842440 10.900145 5.825736 3.483232 10.019455 39 H 7.088629 9.347281 4.861776 3.484066 8.221044 40 H 5.504913 7.690606 2.492032 5.631934 6.768298 41 H 3.954041 4.919495 4.919187 10.748864 4.542405 42 H 6.460774 5.753890 8.246988 14.916043 6.337633 43 H 6.034425 5.190947 7.413506 14.629547 6.056142 44 H 3.283843 3.899636 3.763573 10.633539 4.107116 45 H 2.618757 4.195402 2.695799 8.930724 3.814721 46 H 5.622635 7.074981 2.924584 9.531943 6.711239 47 H 6.651824 7.841352 3.442856 10.486490 7.718124 48 H 5.879549 6.795511 4.132776 11.228137 6.760836 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439426 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866895 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892122 2.503784 1.499654 2.477765 17 C 7.054126 4.644545 4.772180 3.903883 4.682894 18 C 6.703050 4.263539 4.238304 3.656495 4.325981 19 C 10.730327 8.835810 8.880960 8.881367 9.192130 20 C 7.544463 5.242680 5.249703 4.912691 5.438172 21 C 8.531568 6.310152 6.508858 6.131033 6.725065 22 C 9.485636 7.381239 7.567792 7.321304 7.829378 23 C 9.563993 7.548533 7.584862 7.508280 7.869332 24 C 8.698206 6.686546 6.541143 6.558201 6.809131 25 C 7.652407 5.486387 5.286957 5.200039 5.508933 26 C 3.289891 2.527690 1.516852 2.516199 3.004240 27 C 4.023269 3.635920 2.525856 3.555029 3.567907 28 C 4.603732 4.771059 3.793516 4.696174 4.572019 29 C 4.615156 5.106178 4.334281 5.072600 5.081095 30 C 3.981996 4.383985 3.832053 4.406837 4.702390 31 C 3.266114 3.081879 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118828 6.635761 7.563465 33 H 1.077242 2.824330 3.702733 4.709141 5.898395 34 H 4.705308 2.636690 1.919508 2.479206 3.009012 35 H 4.634239 2.753523 2.157469 1.089601 2.153844 36 H 7.918685 5.584725 5.821917 4.936883 5.688574 37 H 8.707996 6.489857 6.815587 6.306851 7.009020 38 H 10.312047 8.254095 8.534795 8.253637 8.805207 39 H 9.001460 7.130646 6.869668 7.025291 7.144958 40 H 7.109769 4.979518 4.552071 4.566370 4.737740 41 H 4.532046 3.894882 2.722456 3.780313 3.654164 42 H 5.438541 6.153182 5.413634 6.115879 6.037336 43 H 4.437169 5.042143 4.676266 5.095442 5.453625 44 H 2.639064 1.086283 2.183297 2.663830 4.134527 45 H 3.272352 1.087347 2.157234 2.846548 4.213216 46 H 6.183940 4.175126 2.772159 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818477 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305750 5.195449 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835224 6.191997 5.722688 10.257943 6.734673 27 C 4.828071 7.187823 6.530110 10.533952 7.362845 28 C 6.071541 8.466844 7.874733 11.876800 8.739048 29 C 6.522949 8.911686 8.507785 12.898493 9.517753 30 C 5.829227 8.135199 7.910537 12.682027 9.047038 31 C 4.500167 6.782139 6.560227 11.426206 7.714654 32 H 7.059454 8.501927 7.733290 10.105406 8.039382 33 H 5.474017 7.182319 7.017438 11.440162 8.010606 34 H 2.469947 4.213731 3.203080 7.088032 3.802408 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718414 2.721981 4.570542 2.155825 38 H 6.851465 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876083 4.619404 2.667717 3.397234 40 H 3.756367 4.032718 2.677066 4.580232 2.144417 41 H 4.847867 7.102470 6.268460 9.800985 6.920223 42 H 7.580138 9.971447 9.579791 13.920795 10.586202 43 H 6.474693 8.684834 8.601674 13.554860 9.808987 44 H 3.044559 4.662524 4.599558 9.535226 5.743957 45 H 2.631900 3.929981 3.455320 7.854211 4.314597 46 H 2.745156 4.782293 4.140398 8.473118 5.014343 47 H 2.699075 4.526459 4.395803 9.382349 5.560913 48 H 3.427887 5.713589 5.374942 10.150536 6.475029 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015500 9.053785 8.999348 7.884725 6.674153 27 C 8.706514 9.618793 9.369058 8.138622 7.046374 28 C 10.083504 11.000272 10.732587 9.483805 8.412459 29 C 10.820365 11.833880 11.693963 10.504731 9.356094 30 C 10.279680 11.387054 11.407482 10.316217 9.085432 31 C 8.923711 10.050479 10.126338 9.084720 7.825779 32 H 8.967059 9.530755 9.244692 8.346228 7.705350 33 H 8.978132 10.028444 10.214532 9.380135 8.252388 34 H 5.149010 6.027423 5.843901 4.703081 3.517485 35 H 6.802510 8.064230 8.377823 7.511466 6.139641 36 H 2.909786 4.235110 5.267329 5.289123 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286218 9.086844 8.704989 7.418135 6.423304 42 H 11.894919 12.899771 12.734086 11.525445 10.396529 43 H 10.990622 12.148205 12.253388 11.212078 9.951459 44 H 6.708058 7.877738 8.206511 7.445268 6.197446 45 H 5.310733 6.356159 6.568071 5.796473 4.630720 46 H 6.362610 7.338380 7.212622 6.061808 4.842097 47 H 6.749154 7.894666 8.044853 7.085369 5.784781 48 H 7.780641 8.868290 8.852745 7.736774 6.467230 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138029 5.136997 5.711904 6.258424 6.254039 33 H 3.394608 4.308546 4.738295 4.449526 3.558688 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234985 8.256506 9.528799 9.938568 9.113652 37 H 8.326349 9.154240 10.513609 11.135872 10.472997 38 H 10.034459 10.646296 12.028686 12.830239 12.335276 39 H 8.100607 8.172238 9.469093 10.584146 10.535680 40 H 5.845234 6.097167 7.445372 8.444285 8.269830 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899034 4.197837 5.176410 5.237201 4.263607 45 H 3.443740 4.433332 5.668829 6.124741 5.451743 46 H 3.360041 3.611664 4.716542 5.485215 5.324334 47 H 3.995924 4.610997 5.522543 5.912966 5.448127 48 H 2.664142 3.038843 3.795239 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716721 0.000000 33 H 2.932529 4.152789 0.000000 34 H 4.416178 5.389057 5.246795 0.000000 35 H 2.804370 7.004377 4.399139 3.488491 0.000000 36 H 7.763780 9.349412 8.016282 5.250121 5.199813 37 H 9.098933 9.416160 9.050819 5.696624 6.828914 38 H 10.984149 10.352312 10.832864 7.057468 8.936651 39 H 9.376954 8.350178 9.752551 4.963608 8.038000 40 H 7.066936 7.169679 7.724410 2.690494 5.584985 41 H 3.358331 5.064353 5.007904 3.154417 4.414022 42 H 3.376739 6.941904 5.223305 6.904351 5.947250 43 H 2.129389 6.932685 3.785525 6.532424 4.530594 44 H 2.972100 5.153432 2.541030 3.533784 2.451125 45 H 4.130979 4.682547 3.704987 2.395653 3.255616 46 H 4.353291 7.438524 6.392374 2.552610 3.054035 47 H 4.500944 8.579556 6.691697 3.836884 2.508507 48 H 3.199556 7.594913 5.775287 3.652357 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263479 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768866 4.285825 4.942320 2.465971 0.000000 41 H 8.175725 8.844705 10.138043 7.347786 5.422093 42 H 10.993774 12.213872 13.900905 11.566143 9.465801 43 H 9.610535 11.099386 13.062754 11.485288 9.182100 44 H 5.522513 6.719733 8.685239 7.982756 5.776836 45 H 4.826574 5.503581 7.206824 6.318129 4.271889 46 H 5.799914 6.801972 8.358391 6.287464 3.971033 47 H 5.429636 6.936449 8.818255 7.500071 5.133460 48 H 6.718181 8.072322 9.856946 7.990580 5.625225 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657836 6.246666 4.715719 0.000000 45 H 4.478372 7.181624 6.118492 1.767061 0.000000 46 H 3.371369 6.436869 6.187918 4.651679 4.332075 47 H 4.720074 6.816394 6.074733 4.766619 4.906490 48 H 3.315714 5.103960 4.705250 4.427657 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630543760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232018943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000003 -0.000013 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3088 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3446 3298. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000227 0.000005782 0.000002239 2 9 0.000002947 0.000004338 0.000002005 3 9 -0.000002760 -0.000002498 -0.000001353 4 8 -0.000001167 -0.000001392 -0.000000545 5 7 0.000004536 -0.000001341 0.000000086 6 7 0.000004592 -0.000003786 -0.000000874 7 7 0.000007504 -0.000003197 -0.000000299 8 7 -0.000001421 0.000001264 0.000000302 9 7 -0.000003693 -0.000007513 -0.000003399 10 6 0.000006417 -0.000004604 -0.000001178 11 6 0.000006670 -0.000001019 0.000000403 12 6 0.000003230 0.000000599 0.000000596 13 6 0.000000336 0.000000941 0.000000223 14 6 -0.000001127 0.000003225 0.000001158 15 6 -0.000004136 0.000003420 0.000000837 16 6 -0.000001136 0.000003261 0.000000983 17 6 -0.000000172 0.000004125 0.000001553 18 6 -0.000001197 0.000001656 0.000000776 19 6 -0.000003058 -0.000006080 -0.000002503 20 6 -0.000001673 -0.000000184 -0.000000289 21 6 -0.000000803 -0.000000021 -0.000000150 22 6 -0.000001484 -0.000001786 -0.000000882 23 6 -0.000002828 -0.000003939 -0.000001920 24 6 -0.000003493 -0.000004266 -0.000002219 25 6 -0.000002967 -0.000002382 -0.000001256 26 6 0.000000049 0.000000949 0.000000222 27 6 -0.000001455 -0.000000845 -0.000000325 28 6 -0.000001377 -0.000000797 -0.000000482 29 6 -0.000000133 0.000001069 0.000000340 30 6 0.000001295 0.000002729 0.000001407 31 6 0.000001673 0.000002442 0.000001190 32 1 0.000006668 -0.000006798 -0.000001827 33 1 0.000006985 0.000000869 0.000001180 34 1 -0.000001303 -0.000001157 -0.000000700 35 1 -0.000000104 0.000004791 0.000001881 36 1 0.000000169 0.000004936 0.000001937 37 1 0.000000196 0.000001665 0.000000661 38 1 -0.000000737 -0.000001681 -0.000000746 39 1 -0.000004468 -0.000005957 -0.000002825 40 1 -0.000003563 -0.000002582 -0.000001428 41 1 -0.000002326 -0.000002305 -0.000001180 42 1 -0.000000199 0.000001031 0.000000353 43 1 0.000002425 0.000004203 0.000001894 44 1 0.000004187 0.000002357 0.000001439 45 1 0.000003199 0.000000070 0.000000387 46 1 -0.000005143 0.000001784 0.000000074 47 1 -0.000005075 0.000005105 0.000001376 48 1 -0.000004306 0.000003517 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007513 RMS 0.000002835 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 0.000000063 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= -1.44D-10 DEPred=-1.16D-11 R= 1.24D+01 Trust test= 1.24D+01 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00236 0.00293 0.00349 0.00695 Eigenvalues --- 0.00839 0.01131 0.01352 0.01687 0.01756 Eigenvalues --- 0.01826 0.01891 0.01948 0.02113 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02293 Eigenvalues --- 0.02304 0.02313 0.02318 0.02332 0.02546 Eigenvalues --- 0.02606 0.02684 0.03831 0.04721 0.04833 Eigenvalues --- 0.04964 0.05130 0.05378 0.05455 0.05590 Eigenvalues --- 0.05696 0.05930 0.05980 0.06551 0.06937 Eigenvalues --- 0.07562 0.08312 0.08470 0.09600 0.12750 Eigenvalues --- 0.14769 0.15547 0.15842 0.15897 0.15989 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16022 0.16084 0.16170 0.16467 0.17145 Eigenvalues --- 0.19222 0.19488 0.20840 0.22052 0.22242 Eigenvalues --- 0.22835 0.22885 0.23125 0.23631 0.24049 Eigenvalues --- 0.24288 0.24659 0.24959 0.25004 0.25070 Eigenvalues --- 0.25253 0.25728 0.25859 0.26464 0.26487 Eigenvalues --- 0.29560 0.30034 0.30506 0.31228 0.32496 Eigenvalues --- 0.33662 0.34135 0.34816 0.34943 0.34995 Eigenvalues --- 0.35052 0.35114 0.35353 0.35848 0.35950 Eigenvalues --- 0.35990 0.36003 0.36039 0.36066 0.36177 Eigenvalues --- 0.36412 0.36493 0.36632 0.37291 0.38578 Eigenvalues --- 0.39197 0.40272 0.41386 0.42408 0.42932 Eigenvalues --- 0.43171 0.43802 0.46108 0.46208 0.46913 Eigenvalues --- 0.47074 0.47361 0.47629 0.47983 0.48328 Eigenvalues --- 0.48848 0.49493 0.50622 0.52188 0.52743 Eigenvalues --- 0.53517 0.53819 0.54578 0.55827 0.60194 Eigenvalues --- 0.63623 0.67483 1.28939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-8.65589985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19369993D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49197 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 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0.00000 0.00000 0.00000 1.85418 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 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0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.541144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902613 8.103322 6.707144 2 9 0 -1.697563 11.031046 3.033301 3 9 0 2.321406 9.169098 -0.073979 4 8 0 1.177226 8.315223 4.492738 5 7 0 1.079559 11.286803 4.980648 6 7 0 2.365563 11.070360 5.324600 7 7 0 2.158092 13.025422 4.211703 8 7 0 -0.480594 7.326313 6.511779 9 7 0 3.577248 4.015097 12.028388 10 6 0 2.968178 12.140276 4.843216 11 6 0 0.976791 12.448675 4.315879 12 6 0 0.046905 10.313858 5.240959 13 6 0 0.063461 9.133612 4.239664 14 6 0 -1.258221 8.319392 4.395985 15 6 0 -1.262731 7.089737 3.487169 16 6 0 -1.428020 7.895492 5.824424 17 6 0 -2.170534 7.374904 8.072387 18 6 0 -0.877241 7.027824 7.795491 19 6 0 2.820829 4.525183 11.312914 20 6 0 0.069070 6.385242 8.712449 21 6 0 -0.209506 6.270371 10.078517 22 6 0 0.686266 5.659486 10.933969 23 6 0 1.889844 5.153169 10.432449 24 6 0 2.181506 5.265056 9.070306 25 6 0 1.275800 5.875686 8.223181 26 6 0 0.192927 9.629567 2.812042 27 6 0 1.221452 9.171296 1.995208 28 6 0 1.317960 9.627584 0.693823 29 6 0 0.424528 10.533180 0.153488 30 6 0 -0.603798 11.000347 0.960229 31 6 0 -0.697588 10.542460 2.259105 32 1 0 4.028941 12.289593 4.958857 33 1 0 0.036823 12.824713 3.947770 34 1 0 0.991246 7.853628 5.328413 35 1 0 -2.085156 8.975289 4.125415 36 1 0 -2.727342 7.232328 8.982138 37 1 0 -1.127826 6.671877 10.482437 38 1 0 0.464283 5.577373 11.987867 39 1 0 3.110897 4.872737 8.683888 40 1 0 1.495074 5.957071 7.169172 41 1 0 1.937603 8.464223 2.381903 42 1 0 0.535086 10.864569 -0.868055 43 1 0 -1.328210 11.713657 0.596302 44 1 0 -0.907566 10.831560 5.209645 45 1 0 0.199234 9.921160 6.243409 46 1 0 -0.412429 6.452163 3.721748 47 1 0 -2.178355 6.518428 3.627671 48 1 0 -1.197863 7.387564 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849829 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646889 4.215455 4.784680 0.000000 5 N 5.382660 3.401466 5.619263 3.012953 0.000000 6 N 6.202292 4.664825 5.723758 3.113667 1.348688 7 N 7.487658 4.498026 5.767579 4.819445 2.185705 8 N 2.551095 5.225502 7.390485 2.793355 4.523707 9 N 9.328334 12.568165 13.213937 9.002067 10.430091 10 C 7.364605 5.125946 5.781437 4.238086 2.077062 11 C 6.296826 3.287377 5.642204 4.142086 1.342544 12 C 3.966841 2.903667 5.893420 2.414954 1.442483 13 C 3.993439 2.856006 4.868993 1.405090 2.493540 14 C 2.844673 3.066431 5.789327 2.437372 3.822640 15 C 3.752972 3.991114 5.463658 2.909704 5.033107 16 C 1.731130 4.206509 7.104325 2.955819 4.301267 17 C 1.711847 6.243674 9.474172 4.990549 5.951883 18 C 2.538371 6.275123 8.760420 4.097122 5.467295 19 C 8.171535 11.458365 12.307587 7.973746 9.425982 20 C 3.975418 7.547000 9.488107 4.770617 6.242814 21 C 4.688144 8.632116 10.857316 6.107812 7.267362 22 C 6.059574 9.846667 11.669018 6.984514 8.201428 23 C 6.748996 10.107736 11.256063 6.766578 8.246221 24 C 6.283992 9.205392 9.943795 5.591621 7.362135 25 C 4.971908 7.896422 8.987921 4.458392 6.311317 26 C 5.204192 2.363694 3.615463 2.349699 2.869739 27 C 6.352229 3.613440 2.343382 2.640545 3.661742 28 C 7.503108 4.066477 1.344111 4.021673 4.602902 29 C 7.741090 3.611711 2.347469 4.931022 4.929349 30 C 6.834057 2.344118 3.602760 4.781272 4.368010 31 C 5.531417 1.355745 4.055088 3.669419 3.334530 32 H 8.284190 6.171268 6.163003 4.913773 3.115271 33 H 6.208540 2.657365 5.895533 4.683269 2.125865 34 H 4.138282 4.753232 5.717134 0.972631 3.451874 35 H 2.844976 2.359889 6.090177 3.348693 4.011226 36 H 2.442325 7.132977 10.547710 6.047563 6.851510 37 H 4.410413 8.649658 11.382936 6.624979 7.512641 38 H 6.752958 10.705157 12.721538 8.011308 9.059651 39 H 7.106792 9.642364 9.786840 5.758083 7.679880 40 H 4.915233 7.283102 7.966377 3.581229 5.776533 41 H 6.501204 4.497481 2.583701 2.248555 3.931498 42 H 8.765038 4.498112 2.587686 5.970729 5.889147 43 H 7.270189 2.557604 4.499306 5.745326 5.020163 44 H 3.696755 2.323868 6.411453 3.345485 2.051426 45 H 3.625057 3.890306 6.706609 2.569115 2.057795 46 H 4.223734 4.805382 5.409541 2.567571 5.213886 47 H 3.538303 4.576916 6.401259 3.903427 5.931437 48 H 4.648466 3.724790 4.678703 3.272050 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850556 6.688262 0.000000 9 N 9.807430 12.012515 7.606787 0.000000 10 C 1.318938 1.355924 6.152428 10.863526 0.000000 11 C 2.201353 1.318696 5.760602 11.720512 2.082982 12 C 2.440382 3.587346 3.289174 9.909940 3.468117 13 C 3.198085 4.419778 2.953783 9.960427 4.223941 14 C 4.643486 5.818236 2.463228 10.008111 5.715035 15 C 5.690873 6.889073 3.133045 10.287431 6.726619 16 C 4.972010 6.463532 1.301552 8.865627 6.189307 17 C 6.463970 8.097545 2.300816 7.744368 7.716390 18 C 5.741357 7.617609 1.376351 6.843713 7.045590 19 C 8.882934 11.095967 6.465031 1.159422 9.993416 20 C 6.221071 8.289313 2.455747 5.377765 7.516396 21 C 7.229841 9.255039 3.729628 4.819519 8.483033 22 C 7.972617 10.080285 4.867817 3.501363 9.181778 23 C 7.831320 10.037031 5.070817 2.586419 9.012325 24 C 6.911276 9.155864 4.228666 3.501534 8.108995 25 C 6.047643 8.245551 2.849234 4.820586 7.316652 26 C 3.620661 4.165664 4.409837 11.310037 4.258092 27 C 4.000036 4.543614 5.167237 11.523926 4.469568 28 C 4.962174 4.962519 6.509935 12.848220 5.123895 29 C 5.549466 5.068098 7.178517 13.908210 5.571935 30 C 5.279180 4.722398 6.658334 13.739687 5.397781 31 C 4.365643 4.258244 5.336284 12.502783 4.761143 32 H 2.094546 2.144705 6.883431 10.892638 1.077444 33 H 3.224352 2.147027 6.088865 12.467572 3.140560 34 H 3.498018 5.418120 1.960798 8.143181 4.745422 35 H 5.063227 5.866529 3.314887 10.914362 6.005711 36 H 7.351582 8.954577 3.340567 7.705717 8.582399 37 H 7.625858 9.512460 4.075945 5.620157 8.858976 38 H 8.842335 10.900053 5.825730 3.483232 10.019343 39 H 7.088784 9.347435 4.861779 3.484065 8.221208 40 H 5.505081 7.690760 2.492038 5.631935 6.768465 41 H 3.954057 4.919484 4.919186 10.748852 4.542413 42 H 6.460803 5.753900 8.246987 14.916040 6.337663 43 H 6.034450 5.190968 7.413508 14.629556 6.056172 44 H 3.283841 3.899638 3.763591 10.633578 4.107115 45 H 2.618750 4.195402 2.695815 8.930764 3.814718 46 H 5.622644 7.074982 2.924561 9.531898 6.711246 47 H 6.651830 7.841354 3.442840 10.486452 7.718130 48 H 5.879560 6.795514 4.132760 11.228101 6.760847 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439421 1.547852 0.000000 14 C 4.696028 2.528880 1.560204 0.000000 15 C 5.866893 3.896907 2.549993 1.529058 0.000000 16 C 5.365659 2.892115 2.503782 1.499654 2.477766 17 C 7.054088 4.644510 4.772164 3.903883 4.682910 18 C 6.703041 4.263532 4.238298 3.656493 4.325977 19 C 10.730363 8.835839 8.880966 8.881362 9.192099 20 C 7.544468 5.242686 5.249702 4.912687 5.438158 21 C 8.531515 6.310112 6.508830 6.131025 6.725066 22 C 9.485600 7.381215 7.567771 7.321296 7.829371 23 C 9.564021 7.548556 7.584866 7.508274 7.869304 24 C 8.698292 6.686615 6.541173 6.558199 6.809086 25 C 7.652490 5.486456 5.286989 5.200038 5.508890 26 C 3.289885 2.527690 1.516851 2.516201 3.004242 27 C 4.023255 3.635919 2.525856 3.555032 3.567913 28 C 4.603720 4.771058 3.793516 4.696177 4.572025 29 C 4.615150 5.106178 4.334281 5.072601 5.081099 30 C 3.981998 4.383986 3.832053 4.406837 4.702392 31 C 3.266117 3.081880 2.546893 3.134102 3.707941 32 H 3.123194 4.454180 5.118836 6.635767 7.563475 33 H 1.077242 2.824329 3.702720 4.709135 5.898385 34 H 4.705304 2.636695 1.919510 2.479206 3.009007 35 H 4.634242 2.753523 2.157470 1.089601 2.153845 36 H 7.918639 5.584684 5.821900 4.936884 5.688594 37 H 8.707884 6.489770 6.815535 6.306838 7.009036 38 H 10.311976 8.254045 8.534761 8.253627 8.805208 39 H 9.001596 7.130750 6.869719 7.025292 7.144900 40 H 7.109909 4.979637 4.552136 4.566373 4.737675 41 H 4.532028 3.894880 2.722456 3.780317 3.654171 42 H 5.438535 6.153182 5.413634 6.115880 6.037340 43 H 4.437176 5.042143 4.676266 5.095441 5.453625 44 H 2.639068 1.086283 2.183297 2.663831 4.134526 45 H 3.272354 1.087347 2.157234 2.846544 4.213212 46 H 6.183937 4.175127 2.772162 2.157894 1.088367 47 H 6.752511 4.686125 3.498495 2.163429 1.088349 48 H 5.818474 4.236237 2.805442 2.165462 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715907 6.598153 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218343 0.000000 21 C 4.714139 3.014993 2.496360 3.708415 1.398908 22 C 5.964678 4.392336 3.763900 2.446753 2.417190 23 C 6.305747 5.195447 4.257304 1.426996 2.791348 24 C 5.521198 4.938375 3.753457 2.446515 2.417698 25 C 4.140567 3.761331 2.479098 3.709100 1.398295 26 C 3.835223 6.191985 5.722683 10.257945 6.734671 27 C 4.828072 7.187816 6.530105 10.533947 7.362840 28 C 6.071541 8.466839 7.874728 11.876793 8.739042 29 C 6.522948 8.911678 8.507781 12.898491 9.517749 30 C 5.829225 8.135188 7.910532 12.682031 9.047036 31 C 4.500163 6.782125 6.560222 11.426213 7.714653 32 H 7.059444 8.501866 7.733260 10.105426 8.039364 33 H 5.474013 7.182292 7.017435 11.440203 8.010618 34 H 2.469944 4.213718 3.203072 7.088031 3.802402 35 H 2.117645 4.259943 4.326793 9.774062 5.691214 36 H 3.478388 1.076109 2.207448 6.598739 2.934315 37 H 4.825395 2.718424 2.721979 4.570543 2.155824 38 H 6.851461 5.050184 4.634599 2.667579 3.396647 39 H 6.157544 5.876077 4.619403 2.667717 3.397234 40 H 3.756368 4.032707 2.677063 4.580233 2.144417 41 H 4.847868 7.102465 6.268455 9.800974 6.920216 42 H 7.580137 9.971441 9.579786 13.920791 10.586198 43 H 6.474689 8.684821 8.601670 13.554868 9.808987 44 H 3.044556 4.662494 4.599558 9.535262 5.743970 45 H 2.631888 3.929933 3.455307 7.854248 4.314604 46 H 2.745155 4.782305 4.140389 8.473076 5.014321 47 H 2.699080 4.526490 4.395806 9.382315 5.560901 48 H 3.427888 5.713604 5.374938 10.150503 6.475014 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782820 2.421685 1.397505 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015474 9.053764 8.999349 7.884750 6.674179 27 C 8.706486 9.618768 9.369052 8.138638 7.046393 28 C 10.083477 11.000247 10.732580 9.483819 8.412476 29 C 10.820339 11.833857 11.693960 10.504749 9.356114 30 C 10.279656 11.387035 11.407484 10.316241 9.085456 31 C 8.923686 10.050461 10.126343 9.084748 7.825807 32 H 8.966961 9.530674 9.244700 8.346325 7.705439 33 H 8.978093 10.028422 10.214565 9.380216 8.252466 34 H 5.148980 6.027398 5.843898 4.703104 3.517515 35 H 6.802505 8.064226 8.377822 7.511470 6.139646 36 H 2.909795 4.235115 5.267325 5.289114 4.294373 37 H 1.080588 2.125970 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383945 2.136443 1.079649 41 H 8.286190 9.086816 8.704979 7.418146 6.423320 42 H 11.894894 12.899748 12.734082 11.525461 10.396546 43 H 10.990599 12.148187 12.253393 11.212105 9.951485 44 H 6.708029 7.877724 8.206541 7.445337 6.197514 45 H 5.310686 6.356132 6.568101 5.796555 4.630805 46 H 6.362605 7.338366 7.212584 6.061749 4.842040 47 H 6.749172 7.894671 8.044823 7.085310 5.784723 48 H 7.780639 8.868279 8.852715 7.736730 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138050 5.137021 5.711937 6.258462 6.254075 33 H 3.394585 4.308515 4.738261 4.449495 3.558666 34 H 3.181729 3.591588 4.973237 5.854999 5.614894 35 H 2.709740 3.938255 4.876731 4.949923 4.039020 36 H 7.234972 8.256498 9.528792 9.938559 9.113640 37 H 8.326301 9.154194 10.513564 11.135827 10.472951 38 H 10.034425 10.646259 12.028649 12.830204 12.335244 39 H 8.100651 8.172273 9.469125 10.584182 10.535723 40 H 5.845288 6.097213 7.445412 8.444327 8.269877 41 H 2.141715 1.078127 2.141724 3.396441 3.861580 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159096 1.079826 44 H 2.899030 4.197833 5.176405 5.237197 4.263602 45 H 3.443741 4.433333 5.668831 6.124742 5.451743 46 H 3.360047 3.611674 4.716553 5.485223 5.324339 47 H 3.995925 4.611002 5.522548 5.912967 5.448126 48 H 2.664142 3.038846 3.795243 4.214884 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716748 0.000000 33 H 2.932512 4.152789 0.000000 34 H 4.416178 5.389058 5.246788 0.000000 35 H 2.804368 7.004385 4.399138 3.488492 0.000000 36 H 7.763765 9.349335 8.016249 5.250106 5.199815 37 H 9.098885 9.415992 9.050728 5.696575 6.828903 38 H 10.984118 10.352181 10.832812 7.057433 8.936645 39 H 9.377001 8.350354 9.752675 4.963652 8.038008 40 H 7.066987 7.169853 7.724534 2.690569 5.584993 41 H 3.358331 5.064370 5.007872 3.154416 4.414025 42 H 3.376739 6.941946 5.223275 6.904351 5.947250 43 H 2.129389 6.932723 3.785511 6.532424 4.530591 44 H 2.972096 5.153431 2.541035 3.533790 2.451125 45 H 4.130979 4.682542 3.704991 2.395661 3.255612 46 H 4.353294 7.438534 6.392364 2.552603 3.054035 47 H 4.500942 8.579564 6.691690 3.836881 2.508506 48 H 3.199557 7.594928 5.775273 3.652348 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263504 0.000000 38 H 4.686123 2.449300 0.000000 39 H 6.304098 4.943526 4.291545 0.000000 40 H 4.768850 4.285824 4.942320 2.465974 0.000000 41 H 8.175719 8.844660 10.138004 7.347816 5.422138 42 H 10.993767 12.213828 13.900870 11.566177 9.465839 43 H 9.610521 11.099340 13.062724 11.485333 9.182146 44 H 5.522478 6.719659 8.685203 7.982855 5.776943 45 H 4.826520 5.503479 7.206770 6.318250 4.272029 46 H 5.799930 6.801984 8.358386 6.287388 3.970946 47 H 5.429674 6.936496 8.818276 7.499987 5.133365 48 H 6.718200 8.072332 9.856942 7.990522 5.625166 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246661 4.715715 0.000000 45 H 4.478373 7.181625 6.118492 1.767061 0.000000 46 H 3.371382 6.436878 6.187922 4.651680 4.332072 47 H 4.720082 6.816396 6.074730 4.766619 4.906486 48 H 3.315716 5.103964 4.705252 4.427657 4.777048 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704147 0.0657453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632951897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234427058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000018 0.000023 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3023 764. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 5 cycles NFock= 5 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 0.000000072 0.000005721 0.000002294 2 9 0.000002951 0.000004367 0.000002024 3 9 -0.000002754 -0.000002524 -0.000001333 4 8 -0.000000754 -0.000001321 -0.000000782 5 7 0.000004915 -0.000001140 0.000000113 6 7 0.000004793 -0.000003889 -0.000000900 7 7 0.000007577 -0.000003112 -0.000000294 8 7 -0.000001517 0.000001294 0.000000268 9 7 -0.000003646 -0.000007571 -0.000003328 10 6 0.000006168 -0.000004721 -0.000001099 11 6 0.000006380 -0.000001188 0.000000286 12 6 0.000003150 0.000000581 0.000000622 13 6 -0.000000139 0.000000747 0.000000338 14 6 -0.000000959 0.000003363 0.000001075 15 6 -0.000004183 0.000003428 0.000000838 16 6 -0.000000867 0.000003179 0.000001340 17 6 -0.000000291 0.000004109 0.000001531 18 6 -0.000001059 0.000001793 0.000000546 19 6 -0.000003369 -0.000005778 -0.000002862 20 6 -0.000001638 -0.000000245 -0.000000362 21 6 -0.000000874 -0.000000020 -0.000000046 22 6 -0.000001362 -0.000001932 -0.000000911 23 6 -0.000002601 -0.000004098 -0.000001842 24 6 -0.000003456 -0.000004245 -0.000001959 25 6 -0.000002935 -0.000002361 -0.000001274 26 6 0.000000272 0.000000739 0.000000435 27 6 -0.000001191 -0.000000965 -0.000000523 28 6 -0.000001577 -0.000000655 -0.000000444 29 6 0.000000045 0.000000922 0.000000363 30 6 0.000001353 0.000002783 0.000001234 31 6 0.000001246 0.000002807 0.000001118 32 1 0.000006691 -0.000006826 -0.000001848 33 1 0.000006965 0.000001011 0.000001212 34 1 -0.000001465 -0.000001302 -0.000000535 35 1 -0.000000129 0.000004810 0.000001847 36 1 0.000000113 0.000004986 0.000001943 37 1 0.000000177 0.000001548 0.000000656 38 1 -0.000000800 -0.000001700 -0.000000756 39 1 -0.000004500 -0.000005878 -0.000002838 40 1 -0.000003523 -0.000002541 -0.000001413 41 1 -0.000002369 -0.000002312 -0.000001180 42 1 -0.000000229 0.000001033 0.000000393 43 1 0.000002446 0.000004186 0.000001921 44 1 0.000004126 0.000002411 0.000001430 45 1 0.000003216 0.000000065 0.000000387 46 1 -0.000005095 0.000001786 0.000000101 47 1 -0.000005059 0.000005127 0.000001390 48 1 -0.000004315 0.000003527 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007577 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000062 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= 1.74D-10 DEPred=-4.54D-11 R=-3.84D+00 Trust test=-3.84D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00192 0.00232 0.00305 0.00333 0.00690 Eigenvalues --- 0.00844 0.01137 0.01363 0.01687 0.01759 Eigenvalues --- 0.01827 0.01895 0.01949 0.02113 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02305 0.02313 0.02318 0.02332 0.02560 Eigenvalues --- 0.02609 0.02686 0.03854 0.04725 0.04829 Eigenvalues --- 0.04960 0.05128 0.05374 0.05460 0.05590 Eigenvalues --- 0.05697 0.05935 0.05976 0.06562 0.06968 Eigenvalues --- 0.07578 0.08353 0.08479 0.09598 0.12764 Eigenvalues --- 0.14814 0.15551 0.15878 0.15895 0.15989 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16026 0.16087 0.16170 0.16491 0.17143 Eigenvalues --- 0.19211 0.19501 0.20805 0.22052 0.22225 Eigenvalues --- 0.22833 0.22890 0.23119 0.23638 0.24039 Eigenvalues --- 0.24262 0.24654 0.24958 0.25005 0.25056 Eigenvalues --- 0.25247 0.25721 0.25876 0.26485 0.26518 Eigenvalues --- 0.29601 0.30036 0.30542 0.31264 0.32498 Eigenvalues --- 0.33684 0.34144 0.34831 0.34948 0.34997 Eigenvalues --- 0.35058 0.35115 0.35357 0.35850 0.35951 Eigenvalues --- 0.35990 0.36002 0.36039 0.36069 0.36181 Eigenvalues --- 0.36411 0.36492 0.36630 0.37296 0.38571 Eigenvalues --- 0.39214 0.40302 0.41368 0.42413 0.42932 Eigenvalues --- 0.43208 0.43829 0.46106 0.46206 0.46944 Eigenvalues --- 0.47120 0.47365 0.47635 0.47977 0.48335 Eigenvalues --- 0.48845 0.49528 0.50642 0.52190 0.52770 Eigenvalues --- 0.53558 0.53843 0.54579 0.55794 0.60201 Eigenvalues --- 0.63635 0.67409 1.28955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.90316933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56196 0.43804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49197 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 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0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D102 -0.00905 0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 -0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 -0.00000 0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000029 0.000004 NO Predicted change in Energy=-2.967081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902622 8.103308 6.707141 2 9 0 -1.697555 11.031059 3.033308 3 9 0 2.321388 9.169082 -0.073988 4 8 0 1.177222 8.315217 4.492734 5 7 0 1.079573 11.286797 4.980645 6 7 0 2.365578 11.070345 5.324592 7 7 0 2.158113 13.025409 4.211695 8 7 0 -0.480595 7.326320 6.511782 9 7 0 3.577256 4.015120 12.028396 10 6 0 2.968197 12.140258 4.843205 11 6 0 0.976810 12.448669 4.315877 12 6 0 0.046914 10.313858 5.240960 13 6 0 0.063460 9.133613 4.239664 14 6 0 -1.258225 8.319399 4.395988 15 6 0 -1.262745 7.089745 3.487170 16 6 0 -1.428023 7.895496 5.824427 17 6 0 -2.170543 7.374888 8.072383 18 6 0 -0.877245 7.027820 7.795492 19 6 0 2.820835 4.525202 11.312921 20 6 0 0.069067 6.385242 8.712450 21 6 0 -0.209531 6.270325 10.078511 22 6 0 0.686243 5.659447 10.933964 23 6 0 1.889847 5.153181 10.432454 24 6 0 2.181532 5.265113 9.070320 25 6 0 1.275823 5.875736 8.223193 26 6 0 0.192924 9.629567 2.812041 27 6 0 1.221442 9.171288 1.995203 28 6 0 1.317948 9.627575 0.693818 29 6 0 0.424521 10.533178 0.153487 30 6 0 -0.603799 11.000352 0.960232 31 6 0 -0.697587 10.542466 2.259108 32 1 0 4.028961 12.289568 4.958842 33 1 0 0.036842 12.824715 3.947773 34 1 0 0.991241 7.853623 5.328409 35 1 0 -2.085157 8.975301 4.125422 36 1 0 -2.727354 7.232306 8.982132 37 1 0 -1.127873 6.671789 10.482424 38 1 0 0.464241 5.577299 11.987855 39 1 0 3.110942 4.872834 8.683909 40 1 0 1.495116 5.957155 7.169190 41 1 0 1.937590 8.464210 2.381895 42 1 0 0.535077 10.864566 -0.868057 43 1 0 -1.328207 11.713667 0.596308 44 1 0 -0.907554 10.831566 5.209651 45 1 0 0.199245 9.921158 6.243409 46 1 0 -0.412443 6.452168 3.721743 47 1 0 -2.178370 6.518440 3.627677 48 1 0 -1.197881 7.387574 2.442200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849842 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646895 4.215455 4.784679 0.000000 5 N 5.382682 3.401465 5.619265 3.012952 0.000000 6 N 6.202312 4.664823 5.723759 3.113665 1.348688 7 N 7.487681 4.498022 5.767581 4.819443 2.185704 8 N 2.551095 5.225502 7.390484 2.793355 4.523702 9 N 9.328335 12.568159 13.213940 9.002066 10.430076 10 C 7.364627 5.125942 5.781439 4.238084 2.077062 11 C 6.296848 3.287374 5.642206 4.142085 1.342544 12 C 3.966861 2.903666 5.893421 2.414954 1.442483 13 C 3.993446 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789325 2.437372 3.822639 15 C 3.752961 3.991116 5.463653 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955820 4.301270 17 C 1.711847 6.243684 9.474172 4.990555 5.951901 18 C 2.538372 6.275128 8.760421 4.097125 5.467301 19 C 8.171536 11.458360 12.307589 7.973746 9.425968 20 C 3.975418 7.547001 9.488109 4.770620 6.242814 21 C 4.688144 8.632131 10.857328 6.107828 7.267394 22 C 6.059574 9.846679 11.669029 6.984527 8.201450 23 C 6.748997 10.107733 11.256065 6.766578 8.246212 24 C 6.283994 9.205377 9.943787 5.591607 7.362094 25 C 4.971910 7.896407 8.987911 4.458376 6.311277 26 C 5.204198 2.363694 3.615463 2.349699 2.869739 27 C 6.352231 3.613440 2.343382 2.640544 3.661743 28 C 7.503110 4.066477 1.344111 4.021672 4.602904 29 C 7.741094 3.611711 2.347469 4.931022 4.929350 30 C 6.834064 2.344118 3.602760 4.781272 4.368010 31 C 5.531426 1.355745 4.055088 3.669419 3.334530 32 H 8.284212 6.171265 6.163003 4.913770 3.115271 33 H 6.208562 2.657363 5.895538 4.683270 2.125865 34 H 4.138286 4.753232 5.717134 0.972631 3.451872 35 H 2.844977 2.359892 6.090176 3.348694 4.011226 36 H 2.442323 7.132988 10.547710 6.047570 6.851531 37 H 4.410412 8.649688 11.382957 6.625006 7.512702 38 H 6.752957 10.705176 12.721555 8.011328 9.059691 39 H 7.106794 9.642338 9.786823 5.758057 7.679814 40 H 4.915237 7.283074 7.966356 3.581191 5.776460 41 H 6.501204 4.497480 2.583700 2.248555 3.931500 42 H 8.765041 4.498112 2.587686 5.970729 5.889148 43 H 7.270197 2.557605 4.499306 5.745326 5.020163 44 H 3.696778 2.323869 6.411455 3.345485 2.051426 45 H 3.625080 3.890306 6.706610 2.569114 2.057795 46 H 4.223725 4.805382 5.409532 2.567570 5.213884 47 H 3.538283 4.576920 6.401254 3.903426 5.931437 48 H 4.648456 3.724791 4.678700 3.272053 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688258 0.000000 9 N 9.807413 12.012496 7.606788 0.000000 10 C 1.318938 1.355924 6.152424 10.863507 0.000000 11 C 2.201354 1.318696 5.760598 11.720495 2.082982 12 C 2.440382 3.587346 3.289170 9.909929 3.468117 13 C 3.198085 4.419777 2.953782 9.960425 4.223940 14 C 4.643485 5.818235 2.463229 10.008113 5.715033 15 C 5.690871 6.889071 3.133050 10.287442 6.726617 16 C 4.972013 6.463535 1.301552 8.865628 6.189309 17 C 6.463989 8.097565 2.300816 7.744370 7.716410 18 C 5.741364 7.617615 1.376351 6.843714 7.045597 19 C 8.882919 11.095951 6.465032 1.159422 9.993399 20 C 6.221072 8.289313 2.455747 5.377765 7.516397 21 C 7.229877 9.255075 3.729631 4.819519 8.483071 22 C 7.972644 10.080312 4.867820 3.501363 9.181807 23 C 7.831310 10.037020 5.070818 2.586418 9.012313 24 C 6.911228 9.155816 4.228665 3.501534 8.108944 25 C 6.047597 8.245506 2.849233 4.820586 7.316604 26 C 3.620660 4.165662 4.409837 11.310035 4.258091 27 C 4.000036 4.543614 5.167236 11.523926 4.469569 28 C 4.962174 4.962520 6.509934 12.848220 5.123895 29 C 5.549466 5.068097 7.178516 13.908209 5.571934 30 C 5.279179 4.722396 6.658334 13.739685 5.397779 31 C 4.365641 4.258242 5.336284 12.502780 4.761141 32 H 2.094546 2.144705 6.883426 10.892617 1.077444 33 H 3.224353 2.147027 6.088861 12.467556 3.140560 34 H 3.498016 5.418118 1.960797 8.143181 4.745420 35 H 5.063226 5.866529 3.314886 10.914362 6.005710 36 H 7.351605 8.954601 3.340567 7.705720 8.582424 37 H 7.625925 9.512530 4.075950 5.620157 8.859048 38 H 8.842382 10.900101 5.825733 3.483232 10.019394 39 H 7.088705 9.347356 4.861776 3.484065 8.221122 40 H 5.504994 7.690679 2.492034 5.631934 6.768378 41 H 3.954059 4.919485 4.919185 10.748854 4.542414 42 H 6.460802 5.753900 8.246987 14.916039 6.337662 43 H 6.034449 5.190965 7.413508 14.629553 6.056170 44 H 3.283842 3.899638 3.763587 10.633566 4.107116 45 H 2.618750 4.195402 2.695810 8.930750 3.814718 46 H 5.622641 7.074978 2.924569 9.531913 6.711242 47 H 6.651829 7.841353 3.442844 10.486463 7.718128 48 H 5.879560 6.795513 4.132766 11.228113 6.760846 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439420 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892118 2.503783 1.499654 2.477765 17 C 7.054107 4.644526 4.772171 3.903883 4.682903 18 C 6.703047 4.263537 4.238301 3.656494 4.325977 19 C 10.730349 8.835830 8.880964 8.881363 9.192110 20 C 7.544468 5.242686 5.249703 4.912689 5.438161 21 C 8.531546 6.310136 6.508845 6.131029 6.725063 22 C 9.485623 7.381232 7.567783 7.321300 7.829371 23 C 9.564011 7.548549 7.584865 7.508276 7.869313 24 C 8.698251 6.686585 6.541158 6.558198 6.809103 25 C 7.652449 5.486425 5.286973 5.200037 5.508907 26 C 3.289884 2.527690 1.516852 2.516200 3.004241 27 C 4.023256 3.635920 2.525855 3.555030 3.567909 28 C 4.603721 4.771059 3.793516 4.696175 4.572021 29 C 4.615151 5.106179 4.334281 5.072600 5.081096 30 C 3.981997 4.383986 3.832053 4.406837 4.702391 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118834 6.635765 7.563473 33 H 1.077242 2.824330 3.702721 4.709137 5.898386 34 H 4.705303 2.636694 1.919509 2.479204 3.009007 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918662 5.584701 5.821908 4.936884 5.688585 37 H 8.707947 6.489818 6.815563 6.306846 7.009026 38 H 10.312018 8.254075 8.534779 8.253632 8.805204 39 H 9.001528 7.130702 6.869694 7.025290 7.144923 40 H 7.109837 4.979580 4.552103 4.566369 4.737703 41 H 4.532030 3.894881 2.722456 3.780314 3.654166 42 H 5.438536 6.153183 5.413634 6.115879 6.037337 43 H 4.437175 5.042144 4.676266 5.095442 5.453625 44 H 2.639068 1.086283 2.183297 2.663832 4.134528 45 H 3.272354 1.087347 2.157234 2.846544 4.213213 46 H 6.183934 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818473 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714141 3.014991 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938378 3.753457 2.446515 2.417699 25 C 4.140566 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257944 6.734672 27 C 4.828071 7.187818 6.530107 10.533947 7.362841 28 C 6.071541 8.466840 7.874730 11.876794 8.739044 29 C 6.522948 8.911682 8.507783 12.898491 9.517750 30 C 5.829226 8.135194 7.910535 12.682029 9.047037 31 C 4.500166 6.782132 6.560226 11.426211 7.714655 32 H 7.059446 8.501886 7.733268 10.105408 8.039365 33 H 5.474017 7.182310 7.017441 11.440190 8.010618 34 H 2.469944 4.213722 3.203075 7.088031 3.802405 35 H 2.117645 4.259943 4.326794 9.774061 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825399 2.718419 2.721980 4.570542 2.155825 38 H 6.851463 5.050182 4.634599 2.667579 3.396647 39 H 6.157542 5.876080 4.619404 2.667717 3.397234 40 H 3.756367 4.032713 2.677065 4.580232 2.144417 41 H 4.847867 7.102466 6.268456 9.800976 6.920217 42 H 7.580137 9.971444 9.579788 13.920791 10.586199 43 H 6.474691 8.684828 8.601673 13.554865 9.808989 44 H 3.044560 4.662510 4.599562 9.535251 5.743969 45 H 2.631891 3.929953 3.455314 7.854236 4.314604 46 H 2.745155 4.782300 4.140392 8.473091 5.014328 47 H 2.699077 4.526475 4.395802 9.382325 5.560902 48 H 3.427888 5.713597 5.374939 10.150514 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015488 9.053775 8.999348 7.884737 6.674165 27 C 8.706499 9.618779 9.369053 8.138627 7.046381 28 C 10.083490 11.000258 10.732581 9.483809 8.412465 29 C 10.820353 11.833868 11.693961 10.504738 9.356102 30 C 10.279670 11.387046 11.407484 10.316229 9.085444 31 C 8.923701 10.050472 10.126342 9.084734 7.825793 32 H 8.967001 9.530706 9.244688 8.346270 7.705388 33 H 8.978122 10.028443 10.214556 9.380179 8.252430 34 H 5.148995 6.027411 5.843899 4.703092 3.517499 35 H 6.802509 8.064229 8.377823 7.511467 6.139643 36 H 2.909791 4.235113 5.267328 5.289119 4.294379 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286202 9.086828 8.704981 7.418137 6.423308 42 H 11.894907 12.899760 12.734082 11.525451 10.396535 43 H 10.990613 12.148199 12.253392 11.212092 9.951472 44 H 6.708051 7.877739 8.206533 7.445308 6.197485 45 H 5.310714 6.356151 6.568092 5.796519 4.630767 46 H 6.362604 7.338368 7.212597 6.061772 4.842062 47 H 6.749158 7.894663 8.044832 7.085332 5.784746 48 H 7.780638 8.868281 8.852725 7.736747 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138048 5.137021 5.711936 6.258460 6.254072 33 H 3.394587 4.308518 4.738265 4.449499 3.558668 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234977 8.256501 9.528794 9.938563 9.113646 37 H 8.326327 9.154217 10.513587 11.135852 10.472978 38 H 10.034443 10.646277 12.028667 12.830222 12.335263 39 H 8.100628 8.172252 9.469105 10.584161 10.535700 40 H 5.845259 6.097187 7.445389 8.444303 8.269852 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176407 5.237199 4.263604 45 H 3.443741 4.433333 5.668831 6.124742 5.451743 46 H 3.360043 3.611667 4.716545 5.485217 5.324335 47 H 3.995924 4.610998 5.522544 5.912966 5.448127 48 H 2.664142 3.038844 3.795240 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716746 0.000000 33 H 2.932513 4.152789 0.000000 34 H 4.416178 5.389056 5.246788 0.000000 35 H 2.804369 7.004384 4.399139 3.488490 0.000000 36 H 7.763772 9.349361 8.016270 5.250111 5.199815 37 H 9.098912 9.416068 9.050786 5.696599 6.828911 38 H 10.984137 10.352237 10.832850 7.057450 8.936649 39 H 9.376977 8.350260 9.752615 4.963629 8.038003 40 H 7.066961 7.169760 7.724472 2.690531 5.584987 41 H 3.358331 5.064371 5.007876 3.154415 4.414023 42 H 3.376739 6.941945 5.223278 6.904350 5.947250 43 H 2.129389 6.932720 3.785512 6.532424 4.530593 44 H 2.972098 5.153431 2.541036 3.533789 2.451126 45 H 4.130979 4.682542 3.704992 2.395659 3.255612 46 H 4.353292 7.438530 6.392363 2.552603 3.054035 47 H 4.500943 8.579562 6.691692 3.836879 2.508507 48 H 3.199557 7.594927 5.775275 3.652350 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263492 0.000000 38 H 4.686118 2.449298 0.000000 39 H 6.304105 4.943526 4.291545 0.000000 40 H 4.768859 4.285824 4.942320 2.465972 0.000000 41 H 8.175720 8.844682 10.138021 7.347796 5.422112 42 H 10.993770 12.213852 13.900888 11.566156 9.465817 43 H 9.610528 11.099367 13.062742 11.485310 9.182122 44 H 5.522495 6.719704 8.685229 7.982811 5.776893 45 H 4.826542 5.503534 7.206802 6.318195 4.271963 46 H 5.799923 6.801976 8.358384 6.287418 3.970983 47 H 5.429657 6.936470 8.818260 7.500022 5.133406 48 H 6.718192 8.072326 9.856941 7.990545 5.625190 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478373 7.181626 6.118493 1.767061 0.000000 46 H 3.371374 6.436871 6.187919 4.651680 4.332072 47 H 4.720076 6.816394 6.074732 4.766621 4.906486 48 H 3.315714 5.103961 4.705251 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631054936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232530128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000018 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1364 31. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000029 0.000005815 0.000002261 2 9 0.000002869 0.000004365 0.000002075 3 9 -0.000002868 -0.000002462 -0.000001242 4 8 -0.000001065 -0.000001371 -0.000000663 5 7 0.000004892 -0.000001298 0.000000087 6 7 0.000004837 -0.000003771 -0.000000896 7 7 0.000007462 -0.000003124 -0.000000321 8 7 -0.000001489 0.000001239 0.000000477 9 7 -0.000003698 -0.000007509 -0.000003386 10 6 0.000006220 -0.000004907 -0.000001066 11 6 0.000006502 -0.000000789 0.000000315 12 6 0.000003126 0.000000537 0.000000618 13 6 0.000000303 0.000000714 0.000000442 14 6 -0.000001160 0.000003195 0.000001078 15 6 -0.000004111 0.000003408 0.000000833 16 6 -0.000000861 0.000003186 0.000001210 17 6 -0.000000155 0.000004073 0.000001559 18 6 -0.000001058 0.000001768 0.000000440 19 6 -0.000003024 -0.000006090 -0.000002498 20 6 -0.000001658 -0.000000214 -0.000000304 21 6 -0.000000862 0.000000026 -0.000000202 22 6 -0.000001522 -0.000001801 -0.000000829 23 6 -0.000002761 -0.000003969 -0.000001961 24 6 -0.000003470 -0.000004244 -0.000002246 25 6 -0.000003023 -0.000002357 -0.000001251 26 6 0.000000182 0.000000803 0.000000420 27 6 -0.000001172 -0.000000931 -0.000000642 28 6 -0.000001428 -0.000000738 -0.000000509 29 6 -0.000000057 0.000000963 0.000000437 30 6 0.000001439 0.000002751 0.000001106 31 6 0.000001341 0.000002763 0.000001130 32 1 0.000006680 -0.000006798 -0.000001847 33 1 0.000006935 0.000000894 0.000001172 34 1 -0.000001372 -0.000001186 -0.000000634 35 1 -0.000000155 0.000004861 0.000001838 36 1 0.000000134 0.000004954 0.000001929 37 1 0.000000200 0.000001626 0.000000661 38 1 -0.000000752 -0.000001692 -0.000000715 39 1 -0.000004476 -0.000005941 -0.000002815 40 1 -0.000003562 -0.000002574 -0.000001384 41 1 -0.000002358 -0.000002311 -0.000001160 42 1 -0.000000225 0.000001027 0.000000408 43 1 0.000002434 0.000004185 0.000001933 44 1 0.000004098 0.000002394 0.000001405 45 1 0.000003188 0.000000070 0.000000422 46 1 -0.000005130 0.000001790 0.000000090 47 1 -0.000005083 0.000005118 0.000001384 48 1 -0.000004316 0.000003552 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007509 RMS 0.000002834 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 0.000000044 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= -1.68D-11 DEPred=-2.97D-11 R= 5.67D-01 Trust test= 5.67D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00237 0.00282 0.00340 0.00696 Eigenvalues --- 0.00842 0.01132 0.01356 0.01687 0.01758 Eigenvalues --- 0.01827 0.01893 0.01949 0.02113 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02293 Eigenvalues --- 0.02304 0.02312 0.02318 0.02333 0.02552 Eigenvalues --- 0.02609 0.02687 0.03828 0.04723 0.04829 Eigenvalues --- 0.04965 0.05130 0.05381 0.05460 0.05590 Eigenvalues --- 0.05697 0.05943 0.05991 0.06550 0.06945 Eigenvalues --- 0.07563 0.08313 0.08472 0.09602 0.12756 Eigenvalues --- 0.14792 0.15562 0.15855 0.15899 0.15989 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16023 0.16084 0.16170 0.16487 0.17143 Eigenvalues --- 0.19221 0.19480 0.20850 0.22052 0.22245 Eigenvalues --- 0.22826 0.22895 0.23116 0.23631 0.24053 Eigenvalues --- 0.24293 0.24664 0.24956 0.25004 0.25064 Eigenvalues --- 0.25255 0.25738 0.25861 0.26464 0.26501 Eigenvalues --- 0.29574 0.30034 0.30536 0.31246 0.32508 Eigenvalues --- 0.33664 0.34139 0.34819 0.34944 0.34998 Eigenvalues --- 0.35052 0.35113 0.35351 0.35849 0.35951 Eigenvalues --- 0.35990 0.36002 0.36042 0.36066 0.36176 Eigenvalues --- 0.36412 0.36493 0.36636 0.37303 0.38609 Eigenvalues --- 0.39188 0.40285 0.41388 0.42413 0.42929 Eigenvalues --- 0.43211 0.43868 0.46097 0.46202 0.46929 Eigenvalues --- 0.47097 0.47360 0.47631 0.47993 0.48322 Eigenvalues --- 0.48847 0.49507 0.50661 0.52198 0.52803 Eigenvalues --- 0.53545 0.53812 0.54567 0.55825 0.60205 Eigenvalues --- 0.63633 0.67472 1.28938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.51407542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08637376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85418 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14625 0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00001 0.00001 3.13290 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 0.00000 0.00000 1.24439 D6 -0.85038 0.00000 0.00000 0.00000 0.00000 -0.85037 D7 -2.93369 -0.00000 0.00000 0.00000 0.00000 -2.93369 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 0.00000 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3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000032 0.000004 NO Predicted change in Energy=-1.152451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902613 8.103323 6.707144 2 9 0 -1.697559 11.031047 3.033302 3 9 0 2.321410 9.169098 -0.073977 4 8 0 1.177227 8.315220 4.492739 5 7 0 1.079557 11.286803 4.980646 6 7 0 2.365565 11.070360 5.324585 7 7 0 2.158080 13.025429 4.211702 8 7 0 -0.480595 7.326310 6.511779 9 7 0 3.577247 4.015096 12.028389 10 6 0 2.968173 12.140280 4.843201 11 6 0 0.976782 12.448679 4.315885 12 6 0 0.046907 10.313856 5.240960 13 6 0 0.063463 9.133610 4.239665 14 6 0 -1.258220 8.319391 4.395985 15 6 0 -1.262731 7.089736 3.487169 16 6 0 -1.428020 7.895491 5.824424 17 6 0 -2.170534 7.374905 8.072387 18 6 0 -0.877241 7.027823 7.795491 19 6 0 2.820828 4.525182 11.312915 20 6 0 0.069069 6.385241 8.712449 21 6 0 -0.209505 6.270373 10.078518 22 6 0 0.686267 5.659489 10.933970 23 6 0 1.889843 5.153168 10.432450 24 6 0 2.181503 5.265051 9.070306 25 6 0 1.275797 5.875681 8.223181 26 6 0 0.192929 9.629566 2.812043 27 6 0 1.221454 9.171295 1.995209 28 6 0 1.317963 9.627584 0.693825 29 6 0 0.424533 10.533182 0.153491 30 6 0 -0.603793 11.000350 0.960231 31 6 0 -0.697585 10.542461 2.259107 32 1 0 4.028937 12.289598 4.958834 33 1 0 0.036809 12.824719 3.947787 34 1 0 0.991245 7.853623 5.328412 35 1 0 -2.085154 8.975289 4.125415 36 1 0 -2.727342 7.232331 8.982139 37 1 0 -1.127825 6.671882 10.482438 38 1 0 0.464285 5.577379 11.987869 39 1 0 3.110892 4.872729 8.683887 40 1 0 1.495071 5.957064 7.169171 41 1 0 1.937604 8.464220 2.381903 42 1 0 0.535092 10.864572 -0.868052 43 1 0 -1.328204 11.713661 0.596305 44 1 0 -0.907565 10.831556 5.209650 45 1 0 0.199240 9.921157 6.243410 46 1 0 -0.412429 6.452161 3.721748 47 1 0 -2.178355 6.518428 3.627671 48 1 0 -1.197862 7.387563 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849828 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646889 4.215456 4.784679 0.000000 5 N 5.382659 3.401460 5.619260 3.012956 0.000000 6 N 6.202296 4.664815 5.723742 3.113666 1.348688 7 N 7.487654 4.498015 5.767583 4.819453 2.185704 8 N 2.551095 5.225502 7.390485 2.793356 4.523709 9 N 9.328335 12.568163 13.213937 9.002066 10.430094 10 C 7.364607 5.125933 5.781425 4.238090 2.077062 11 C 6.296820 3.287370 5.642214 4.142094 1.342544 12 C 3.966839 2.903667 5.893419 2.414954 1.442483 13 C 3.993438 2.856007 4.868993 1.405091 2.493540 14 C 2.844673 3.066431 5.789328 2.437372 3.822639 15 C 3.752973 3.991116 5.463659 2.909704 5.033107 16 C 1.731130 4.206510 7.104325 2.955819 4.301268 17 C 1.711847 6.243673 9.474172 4.990549 5.951883 18 C 2.538371 6.275123 8.760420 4.097121 5.467296 19 C 8.171535 11.458363 12.307587 7.973746 9.425985 20 C 3.975418 7.546999 9.488107 4.770617 6.242816 21 C 4.688144 8.632114 10.857315 6.107811 7.267363 22 C 6.059574 9.846665 11.669017 6.984512 8.201428 23 C 6.748996 10.107735 11.256063 6.766577 8.246224 24 C 6.283992 9.205392 9.943796 5.591621 7.362140 25 C 4.971908 7.896423 8.987921 4.458393 6.311322 26 C 5.204192 2.363694 3.615463 2.349700 2.869736 27 C 6.352230 3.613441 2.343382 2.640545 3.661741 28 C 7.503109 4.066477 1.344111 4.021673 4.602899 29 C 7.741091 3.611712 2.347469 4.931022 4.929344 30 C 6.834058 2.344118 3.602760 4.781272 4.368004 31 C 5.531417 1.355745 4.055088 3.669419 3.334524 32 H 8.284194 6.171255 6.162983 4.913774 3.115271 33 H 6.208529 2.657363 5.895554 4.683280 2.125866 34 H 4.138282 4.753232 5.717134 0.972631 3.451879 35 H 2.844976 2.359890 6.090177 3.348694 4.011224 36 H 2.442324 7.132976 10.547710 6.047563 6.851509 37 H 4.410413 8.649656 11.382935 6.624977 7.512640 38 H 6.752958 10.705154 12.721536 8.011307 9.059650 39 H 7.106792 9.642365 9.786841 5.758084 7.679887 40 H 4.915233 7.283104 7.966379 3.581231 5.776541 41 H 6.501204 4.497481 2.583700 2.248555 3.931499 42 H 8.765039 4.498112 2.587686 5.970729 5.889141 43 H 7.270189 2.557605 4.499306 5.745327 5.020156 44 H 3.696749 2.323871 6.411455 3.345485 2.051426 45 H 3.625060 3.890308 6.706607 2.569113 2.057796 46 H 4.223735 4.805384 5.409542 2.567571 5.213886 47 H 3.538304 4.576918 6.401261 3.903426 5.931437 48 H 4.648467 3.724793 4.678705 3.272050 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850563 6.688266 0.000000 9 N 9.807442 12.012524 7.606787 0.000000 10 C 1.318938 1.355924 6.152435 10.863540 0.000000 11 C 2.201354 1.318696 5.760604 11.720514 2.082982 12 C 2.440383 3.587346 3.289174 9.909937 3.468117 13 C 3.198082 4.419780 2.953783 9.960426 4.223939 14 C 4.643485 5.818235 2.463228 10.008111 5.715033 15 C 5.690870 6.889074 3.133044 10.287431 6.726617 16 C 4.972014 6.463532 1.301552 8.865627 6.189309 17 C 6.463977 8.097543 2.300816 7.744369 7.716395 18 C 5.741365 7.617611 1.376351 6.843713 7.045598 19 C 8.882945 11.095975 6.465031 1.159422 9.993429 20 C 6.221082 8.289317 2.455747 5.377765 7.516406 21 C 7.229851 9.255040 3.729628 4.819519 8.483041 22 C 7.972627 10.080288 4.867817 3.501363 9.181788 23 C 7.831332 10.037038 5.070817 2.586419 9.012338 24 C 6.911289 9.155875 4.228666 3.501534 8.109010 25 C 6.047656 8.245561 2.849234 4.820586 7.316666 26 C 3.620650 4.165663 4.409837 11.310036 4.258084 27 C 4.000023 4.543617 5.167237 11.523925 4.469560 28 C 4.962158 4.962520 6.509935 12.848219 5.123882 29 C 5.549449 5.068092 7.178517 13.908209 5.571917 30 C 5.279164 4.722388 6.658335 13.739686 5.397763 31 C 4.365630 4.258236 5.336284 12.502782 4.761130 32 H 2.094545 2.144705 6.883439 10.892659 1.077444 33 H 3.224353 2.147027 6.088863 12.467569 3.140560 34 H 3.498023 5.418129 1.960797 8.143180 4.745430 35 H 5.063224 5.866525 3.314887 10.914362 6.005706 36 H 7.351589 8.954574 3.340567 7.705717 8.582404 37 H 7.625866 9.512458 4.075944 5.620158 8.858983 38 H 8.842345 10.900053 5.825729 3.483232 10.019352 39 H 7.088798 9.347449 4.861779 3.484065 8.221225 40 H 5.505094 7.690773 2.492038 5.631935 6.768481 41 H 3.954047 4.919492 4.919186 10.748852 4.542409 42 H 6.460784 5.753894 8.246988 14.916039 6.337644 43 H 6.034434 5.190954 7.413509 14.629555 6.056153 44 H 3.283843 3.899636 3.763587 10.633573 4.107115 45 H 2.618754 4.195402 2.695816 8.930760 3.814720 46 H 5.622641 7.074985 2.924560 9.531898 6.711246 47 H 6.651828 7.841354 3.442839 10.486452 7.718128 48 H 5.879554 6.795515 4.132760 11.228101 6.760842 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439425 1.547852 0.000000 14 C 4.696027 2.528879 1.560204 0.000000 15 C 5.866895 3.896907 2.549993 1.529058 0.000000 16 C 5.365658 2.892114 2.503782 1.499654 2.477766 17 C 7.054083 4.644508 4.772164 3.903883 4.682911 18 C 6.703039 4.263530 4.238297 3.656492 4.325977 19 C 10.730365 8.835837 8.880965 8.881361 9.192100 20 C 7.544468 5.242684 5.249701 4.912687 5.438157 21 C 8.531511 6.310108 6.508828 6.131024 6.725067 22 C 9.485597 7.381211 7.567769 7.321295 7.829371 23 C 9.564022 7.548554 7.584864 7.508274 7.869304 24 C 8.698298 6.686615 6.541173 6.558199 6.809085 25 C 7.652495 5.486456 5.286990 5.200038 5.508890 26 C 3.289889 2.527690 1.516852 2.516201 3.004243 27 C 4.023264 3.635919 2.525856 3.555032 3.567914 28 C 4.603727 4.771058 3.793516 4.696177 4.572027 29 C 4.615153 5.106178 4.334281 5.072602 5.081102 30 C 3.981996 4.383985 3.832053 4.406838 4.702394 31 C 3.266115 3.081879 2.546893 3.134103 3.707943 32 H 3.123194 4.454180 5.118833 6.635765 7.563472 33 H 1.077242 2.824329 3.702727 4.709136 5.898390 34 H 4.705312 2.636696 1.919509 2.479204 3.009004 35 H 4.634239 2.753523 2.157469 1.089601 2.153845 36 H 7.918632 5.584681 5.821899 4.936884 5.688595 37 H 8.707877 6.489765 6.815533 6.306838 7.009036 38 H 10.311971 8.254041 8.534759 8.253627 8.805209 39 H 9.001605 7.130751 6.869720 7.025292 7.144899 40 H 7.109918 4.979640 4.552137 4.566373 4.737674 41 H 4.532040 3.894880 2.722456 3.780317 3.654171 42 H 5.438538 6.153181 5.413634 6.115881 6.037342 43 H 4.437171 5.042143 4.676266 5.095442 5.453628 44 H 2.639065 1.086283 2.183297 2.663828 4.134525 45 H 3.272353 1.087347 2.157234 2.846546 4.213213 46 H 6.183942 4.175126 2.772162 2.157894 1.088367 47 H 6.752512 4.686125 3.498495 2.163429 1.088348 48 H 5.818477 4.236237 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715907 6.598154 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218343 0.000000 21 C 4.714138 3.014993 2.496360 3.708416 1.398908 22 C 5.964677 4.392336 3.763900 2.446753 2.417190 23 C 6.305747 5.195447 4.257304 1.426996 2.791348 24 C 5.521197 4.938375 3.753456 2.446516 2.417698 25 C 4.140567 3.761331 2.479098 3.709100 1.398295 26 C 3.835223 6.191985 5.722682 10.257944 6.734670 27 C 4.828072 7.187816 6.530105 10.533946 7.362839 28 C 6.071542 8.466839 7.874728 11.876792 8.739042 29 C 6.522948 8.911678 8.507781 12.898491 9.517749 30 C 5.829226 8.135188 7.910532 12.682030 9.047036 31 C 4.500164 6.782125 6.560222 11.426212 7.714653 32 H 7.059448 8.501874 7.733271 10.105445 8.039379 33 H 5.474009 7.182281 7.017429 11.440200 8.010613 34 H 2.469944 4.213717 3.203071 7.088030 3.802402 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207448 6.598739 2.934315 37 H 4.825394 2.718424 2.721979 4.570543 2.155824 38 H 6.851460 5.050184 4.634599 2.667579 3.396647 39 H 6.157544 5.876076 4.619403 2.667717 3.397234 40 H 3.756368 4.032707 2.677063 4.580233 2.144417 41 H 4.847868 7.102465 6.268455 9.800973 6.920216 42 H 7.580138 9.971441 9.579786 13.920791 10.586197 43 H 6.474690 8.684822 8.601670 13.554867 9.808987 44 H 3.044552 4.662488 4.599552 9.535256 5.743965 45 H 2.631890 3.929934 3.455307 7.854244 4.314603 46 H 2.745155 4.782306 4.140389 8.473076 5.014321 47 H 2.699080 4.526490 4.395806 9.382315 5.560901 48 H 3.427888 5.713604 5.374938 10.150503 6.475014 21 22 23 24 25 21 C 0.000000 22 C 1.381082 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782820 2.421685 1.397505 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015472 9.053762 8.999348 7.884750 6.674180 27 C 8.706485 9.618766 9.369051 8.138639 7.046394 28 C 10.083476 11.000246 10.732580 9.483820 8.412476 29 C 10.820338 11.833856 11.693960 10.504749 9.356114 30 C 10.279655 11.387033 11.407484 10.316242 9.085457 31 C 8.923685 10.050459 10.126342 9.084748 7.825807 32 H 8.966974 9.530690 9.244719 8.346345 7.705457 33 H 8.978083 10.028413 10.214562 9.380218 8.252467 34 H 5.148979 6.027397 5.843897 4.703104 3.517515 35 H 6.802505 8.064226 8.377822 7.511470 6.139646 36 H 2.909795 4.235115 5.267325 5.289114 4.294373 37 H 1.080588 2.125970 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151065 1.080278 2.141433 40 H 3.386450 3.862179 3.383945 2.136442 1.079649 41 H 8.286189 9.086815 8.704978 7.418147 6.423321 42 H 11.894893 12.899747 12.734081 11.525461 10.396547 43 H 10.990597 12.148186 12.253393 11.212105 9.951485 44 H 6.708021 7.877717 8.206535 7.445333 6.197511 45 H 5.310682 6.356128 6.568098 5.796553 4.630804 46 H 6.362606 7.338366 7.212583 6.061748 4.842038 47 H 6.749172 7.894672 8.044823 7.085309 5.784722 48 H 7.780639 8.868279 8.852715 7.736729 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138039 5.137008 5.711917 6.258438 6.254053 33 H 3.394598 4.308533 4.738280 4.449512 3.558678 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938255 4.876731 4.949923 4.039021 36 H 7.234971 8.256498 9.528792 9.938559 9.113640 37 H 8.326299 9.154192 10.513563 11.135826 10.472949 38 H 10.034423 10.646257 12.028647 12.830202 12.335242 39 H 8.100652 8.172274 9.469126 10.584183 10.535724 40 H 5.845290 6.097215 7.445414 8.444329 8.269879 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176408 5.237200 4.263605 45 H 3.443740 4.433331 5.668829 6.124741 5.451743 46 H 3.360048 3.611675 4.716555 5.485226 5.324342 47 H 3.995926 4.611002 5.522549 5.912970 5.448129 48 H 2.664144 3.038846 3.795244 4.214887 3.949857 31 32 33 34 35 31 C 0.000000 32 H 5.716732 0.000000 33 H 2.932521 4.152789 0.000000 34 H 4.416178 5.389066 5.246796 0.000000 35 H 2.804368 7.004380 4.399135 3.488491 0.000000 36 H 7.763764 9.349344 8.016235 5.250105 5.199815 37 H 9.098883 9.416004 9.050715 5.696573 6.828903 38 H 10.984116 10.352196 10.832801 7.057431 8.936645 39 H 9.377002 8.350375 9.752680 4.963653 8.038008 40 H 7.066990 7.169872 7.724541 2.690571 5.584993 41 H 3.358331 5.064362 5.007890 3.154416 4.414024 42 H 3.376739 6.941920 5.223291 6.904350 5.947250 43 H 2.129389 6.932699 3.785518 6.532424 4.530592 44 H 2.972099 5.153431 2.541031 3.533789 2.451124 45 H 4.130979 4.682545 3.704989 2.395660 3.255615 46 H 4.353296 7.438533 6.392371 2.552599 3.054035 47 H 4.500944 8.579562 6.691692 3.836878 2.508506 48 H 3.199560 7.594921 5.775282 3.652346 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263505 0.000000 38 H 4.686124 2.449300 0.000000 39 H 6.304098 4.943527 4.291545 0.000000 40 H 4.768850 4.285824 4.942320 2.465974 0.000000 41 H 8.175719 8.844659 10.138003 7.347817 5.422140 42 H 10.993767 12.213827 13.900868 11.566178 9.465841 43 H 9.610521 11.099338 13.062721 11.485334 9.182149 44 H 5.522470 6.719650 8.685194 7.982853 5.776942 45 H 4.826520 5.503476 7.206765 6.318249 4.272031 46 H 5.799931 6.801985 8.358386 6.287386 3.970944 47 H 5.429675 6.936497 8.818278 7.499986 5.133362 48 H 6.718201 8.072333 9.856943 7.990521 5.625165 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246664 4.715718 0.000000 45 H 4.478371 7.181624 6.118492 1.767061 0.000000 46 H 3.371382 6.436880 6.187925 4.651678 4.332072 47 H 4.720081 6.816399 6.074733 4.766617 4.906487 48 H 3.315716 5.103967 4.705256 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704147 0.0657453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633994491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235469609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000022 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3106. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3191 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1935 185. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000133 0.000005726 0.000002303 2 9 0.000003048 0.000004308 0.000001974 3 9 -0.000002734 -0.000002530 -0.000001367 4 8 -0.000000947 -0.000001344 -0.000000712 5 7 0.000004732 -0.000001286 0.000000167 6 7 0.000004435 -0.000003744 -0.000000973 7 7 0.000007730 -0.000003087 -0.000000334 8 7 -0.000001567 0.000001413 0.000000076 9 7 -0.000003659 -0.000007542 -0.000003355 10 6 0.000006355 -0.000004604 -0.000001150 11 6 0.000006488 -0.000001356 0.000000457 12 6 0.000003296 0.000000695 0.000000601 13 6 -0.000000119 0.000000865 0.000000209 14 6 -0.000001055 0.000003305 0.000001085 15 6 -0.000004141 0.000003449 0.000000847 16 6 -0.000000755 0.000003167 0.000001215 17 6 -0.000000422 0.000004147 0.000001613 18 6 -0.000001099 0.000001775 0.000000529 19 6 -0.000003440 -0.000005778 -0.000002894 20 6 -0.000001599 -0.000000276 -0.000000264 21 6 -0.000000880 -0.000000038 0.000000031 22 6 -0.000001274 -0.000001978 -0.000000940 23 6 -0.000002577 -0.000004095 -0.000001820 24 6 -0.000003455 -0.000004254 -0.000001848 25 6 -0.000002877 -0.000002383 -0.000001313 26 6 0.000000199 0.000000833 0.000000314 27 6 -0.000001400 -0.000000871 -0.000000353 28 6 -0.000001428 -0.000000767 -0.000000452 29 6 -0.000000064 0.000001012 0.000000338 30 6 0.000001277 0.000002779 0.000001373 31 6 0.000001418 0.000002606 0.000001234 32 1 0.000006688 -0.000006813 -0.000001846 33 1 0.000006955 0.000000981 0.000001195 34 1 -0.000001368 -0.000001295 -0.000000546 35 1 -0.000000084 0.000004768 0.000001877 36 1 0.000000123 0.000004952 0.000001952 37 1 0.000000159 0.000001563 0.000000645 38 1 -0.000000807 -0.000001709 -0.000000778 39 1 -0.000004499 -0.000005866 -0.000002840 40 1 -0.000003539 -0.000002516 -0.000001438 41 1 -0.000002351 -0.000002320 -0.000001190 42 1 -0.000000211 0.000001042 0.000000337 43 1 0.000002445 0.000004198 0.000001903 44 1 0.000004195 0.000002372 0.000001443 45 1 0.000003193 0.000000077 0.000000375 46 1 -0.000005129 0.000001782 0.000000079 47 1 -0.000005072 0.000005113 0.000001381 48 1 -0.000004317 0.000003524 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007730 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000075 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= 9.09D-13 DEPred=-1.15D-11 R=-7.89D-02 Trust test=-7.89D-02 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00230 0.00313 0.00339 0.00688 Eigenvalues --- 0.00842 0.01136 0.01364 0.01686 0.01758 Eigenvalues --- 0.01826 0.01894 0.01949 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02239 0.02240 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02307 0.02313 0.02319 0.02333 0.02562 Eigenvalues --- 0.02611 0.02685 0.03849 0.04725 0.04832 Eigenvalues --- 0.04961 0.05128 0.05370 0.05460 0.05589 Eigenvalues --- 0.05697 0.05930 0.05979 0.06561 0.06963 Eigenvalues --- 0.07589 0.08344 0.08482 0.09599 0.12762 Eigenvalues --- 0.14806 0.15544 0.15877 0.15896 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16026 0.16087 0.16170 0.16497 0.17141 Eigenvalues --- 0.19202 0.19497 0.20789 0.22051 0.22210 Eigenvalues --- 0.22824 0.22884 0.23123 0.23635 0.24036 Eigenvalues --- 0.24267 0.24647 0.24956 0.25004 0.25052 Eigenvalues --- 0.25243 0.25718 0.25869 0.26497 0.26544 Eigenvalues --- 0.29614 0.30041 0.30535 0.31227 0.32531 Eigenvalues --- 0.33692 0.34136 0.34812 0.34948 0.35001 Eigenvalues --- 0.35057 0.35115 0.35356 0.35851 0.35950 Eigenvalues --- 0.35990 0.36002 0.36039 0.36071 0.36180 Eigenvalues --- 0.36412 0.36493 0.36624 0.37296 0.38563 Eigenvalues --- 0.39201 0.40313 0.41356 0.42429 0.42932 Eigenvalues --- 0.43201 0.43847 0.46108 0.46203 0.46939 Eigenvalues --- 0.47147 0.47369 0.47633 0.47983 0.48334 Eigenvalues --- 0.48847 0.49534 0.50655 0.52183 0.52763 Eigenvalues --- 0.53551 0.53829 0.54602 0.55784 0.60190 Eigenvalues --- 0.63645 0.67404 1.28952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.15883751D-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= 1.88212041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85418 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 0.000440 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-5.737375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902637 8.103274 6.707131 2 9 0 -1.697543 11.031075 3.033325 3 9 0 2.321365 9.169072 -0.074002 4 8 0 1.177216 8.315199 4.492722 5 7 0 1.079596 11.286782 4.980640 6 7 0 2.365605 11.070314 5.324561 7 7 0 2.158140 13.025391 4.211689 8 7 0 -0.480596 7.326329 6.511787 9 7 0 3.577267 4.015169 12.028418 10 6 0 2.968226 12.140225 4.843174 11 6 0 0.976833 12.448662 4.315886 12 6 0 0.046933 10.313849 5.240962 13 6 0 0.063461 9.133607 4.239662 14 6 0 -1.258231 8.319406 4.395991 15 6 0 -1.262769 7.089757 3.487166 16 6 0 -1.428026 7.895495 5.824428 17 6 0 -2.170558 7.374853 8.072372 18 6 0 -0.877252 7.027811 7.795490 19 6 0 2.820842 4.525239 11.312939 20 6 0 0.069063 6.385243 8.712453 21 6 0 -0.209566 6.270272 10.078503 22 6 0 0.686213 5.659405 10.933961 23 6 0 1.889851 5.153206 10.432467 24 6 0 2.181566 5.265190 9.070344 25 6 0 1.275853 5.875801 8.223212 26 6 0 0.192921 9.629566 2.812041 27 6 0 1.221430 9.171281 1.995195 28 6 0 1.317933 9.627573 0.693812 29 6 0 0.424511 10.533186 0.153489 30 6 0 -0.603799 11.000367 0.960242 31 6 0 -0.697584 10.542476 2.259117 32 1 0 4.028994 12.289523 4.958792 33 1 0 0.036862 12.824722 3.947804 34 1 0 0.991239 7.853612 5.328402 35 1 0 -2.085159 8.975316 4.125433 36 1 0 -2.727376 7.232257 8.982114 37 1 0 -1.127935 6.671682 10.482405 38 1 0 0.464186 5.577215 11.987843 39 1 0 3.111002 4.872962 8.683945 40 1 0 1.495171 5.957260 7.169217 41 1 0 1.937573 8.464193 2.381880 42 1 0 0.535065 10.864577 -0.868053 43 1 0 -1.328202 11.713691 0.596325 44 1 0 -0.907531 10.831565 5.209663 45 1 0 0.199269 9.921146 6.243409 46 1 0 -0.412471 6.452171 3.721728 47 1 0 -2.178398 6.518458 3.627677 48 1 0 -1.197911 7.387591 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849858 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646904 4.215455 4.784678 0.000000 5 N 5.382720 3.401459 5.619261 3.012955 0.000000 6 N 6.202354 4.664812 5.723736 3.113661 1.348688 7 N 7.487719 4.498014 5.767580 4.819450 2.185705 8 N 2.551095 5.225495 7.390487 2.793354 4.523692 9 N 9.328336 12.568145 13.213954 9.002068 10.430048 10 C 7.364669 5.125931 5.781418 4.238085 2.077062 11 C 6.296883 3.287370 5.642215 4.142094 1.342544 12 C 3.966895 2.903665 5.893420 2.414955 1.442483 13 C 3.993460 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066432 5.789324 2.437371 3.822639 15 C 3.752940 3.991114 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301275 17 C 1.711847 6.243693 9.474176 4.990565 5.951932 18 C 2.538372 6.275127 8.760426 4.097131 5.467309 19 C 8.171537 11.458347 12.307603 7.973749 9.425943 20 C 3.975418 7.546996 9.488117 4.770625 6.242811 21 C 4.688142 8.632141 10.857348 6.107851 7.267428 22 C 6.059573 9.846684 11.669050 6.984546 8.201472 23 C 6.748998 10.107722 11.256078 6.766582 8.246192 24 C 6.283997 9.205352 9.943787 5.591591 7.362036 25 C 4.971913 7.896383 8.987908 4.458357 6.311221 26 C 5.204207 2.363694 3.615463 2.349699 2.869735 27 C 6.352236 3.613440 2.343382 2.640543 3.661740 28 C 7.503113 4.066477 1.344111 4.021672 4.602899 29 C 7.741099 3.611711 2.347469 4.931021 4.929343 30 C 6.834072 2.344118 3.602761 4.781272 4.368003 31 C 5.531437 1.355744 4.055088 3.669419 3.334524 32 H 8.284255 6.171251 6.162972 4.913768 3.115271 33 H 6.208592 2.657368 5.895562 4.683283 2.125866 34 H 4.138296 4.753230 5.717135 0.972631 3.451869 35 H 2.844976 2.359892 6.090176 3.348693 4.011225 36 H 2.442322 7.132999 10.547714 6.047582 6.851569 37 H 4.410410 8.649714 11.382986 6.625042 7.512773 38 H 6.752955 10.705189 12.721583 8.011356 9.059734 39 H 7.106797 9.642301 9.786813 5.758027 7.679724 40 H 4.915243 7.283037 7.966339 3.581145 5.776363 41 H 6.501207 4.497480 2.583700 2.248554 3.931499 42 H 8.765045 4.498112 2.587686 5.970728 5.889141 43 H 7.270206 2.557605 4.499306 5.745326 5.020155 44 H 3.696814 2.323870 6.411456 3.345486 2.051426 45 H 3.625123 3.890306 6.706608 2.569115 2.057796 46 H 4.223706 4.805380 5.409526 2.567568 5.213884 47 H 3.538248 4.576919 6.401253 3.903425 5.931437 48 H 4.648436 3.724787 4.678700 3.272054 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850544 6.688249 0.000000 9 N 9.807390 12.012464 7.606790 0.000000 10 C 1.318938 1.355924 6.152417 10.863481 0.000000 11 C 2.201353 1.318697 5.760587 11.720462 2.082982 12 C 2.440382 3.587347 3.289158 9.909904 3.468117 13 C 3.198078 4.419779 2.953777 9.960420 4.223937 14 C 4.643482 5.818235 2.463231 10.008119 5.715031 15 C 5.690865 6.889071 3.133065 10.287470 6.726612 16 C 4.972019 6.463540 1.301551 8.865629 6.189315 17 C 6.464029 8.097597 2.300816 7.744371 7.716450 18 C 5.741380 7.617625 1.376352 6.843715 7.045612 19 C 8.882900 11.095923 6.465034 1.159422 9.993378 20 C 6.221077 8.289312 2.455748 5.377766 7.516401 21 C 7.229929 9.255116 3.729635 4.819519 8.483123 22 C 7.972682 10.080340 4.867823 3.501363 9.181846 23 C 7.831297 10.037000 5.070820 2.586418 9.012299 24 C 6.911166 9.155752 4.228665 3.501534 8.108878 25 C 6.047537 8.245447 2.849232 4.820586 7.316543 26 C 3.620645 4.165661 4.409835 11.310034 4.258078 27 C 4.000017 4.543614 5.167237 11.523933 4.469553 28 C 4.962152 4.962517 6.509936 12.848229 5.123875 29 C 5.549444 5.068090 7.178517 13.908212 5.571912 30 C 5.279160 4.722387 6.658332 13.739681 5.397759 31 C 4.365626 4.258235 5.336280 12.502774 4.761126 32 H 2.094546 2.144705 6.883421 10.892594 1.077444 33 H 3.224353 2.147027 6.088850 12.467519 3.140560 34 H 3.498009 5.418118 1.960797 8.143182 4.745417 35 H 5.063222 5.866526 3.314885 10.914362 6.005705 36 H 7.351655 8.954643 3.340567 7.705721 8.582474 37 H 7.626018 9.512612 4.075956 5.620155 8.859144 38 H 8.842447 10.900156 5.825737 3.483232 10.019462 39 H 7.088600 9.347252 4.861775 3.484066 8.221011 40 H 5.504882 7.690577 2.492031 5.631934 6.768266 41 H 3.954042 4.919489 4.919187 10.748866 4.542403 42 H 6.460780 5.753891 8.246988 14.916044 6.337639 43 H 6.034431 5.190953 7.413505 14.629546 6.056150 44 H 3.283843 3.899637 3.763573 10.633537 4.107116 45 H 2.618756 4.195403 2.695796 8.930720 3.814721 46 H 5.622635 7.074978 2.924589 9.531951 6.711238 47 H 6.651824 7.841352 3.442859 10.486496 7.718124 48 H 5.879551 6.795511 4.132779 11.228144 6.760838 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439425 1.547852 0.000000 14 C 4.696028 2.528880 1.560202 0.000000 15 C 5.866895 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892123 2.503784 1.499654 2.477765 17 C 7.054133 4.644550 4.772182 3.903882 4.682892 18 C 6.703052 4.263541 4.238305 3.656495 4.325982 19 C 10.730319 8.835807 8.880960 8.881369 9.192136 20 C 7.544461 5.242679 5.249704 4.912692 5.438175 21 C 8.531576 6.310159 6.508862 6.131035 6.725066 22 C 9.485641 7.381244 7.567796 7.321305 7.829380 23 C 9.563987 7.548531 7.584862 7.508281 7.869336 24 C 8.698190 6.686537 6.541139 6.558201 6.809138 25 C 7.652393 5.486377 5.286952 5.200039 5.508940 26 C 3.289889 2.527690 1.516851 2.516199 3.004239 27 C 4.023265 3.635919 2.525855 3.555029 3.567907 28 C 4.603728 4.771058 3.793516 4.696174 4.572019 29 C 4.615155 5.106178 4.334281 5.072600 5.081094 30 C 3.981997 4.383985 3.832053 4.406837 4.702389 31 C 3.266116 3.081879 2.546893 3.134103 3.707939 32 H 3.123195 4.454180 5.118829 6.635761 7.563465 33 H 1.077242 2.824330 3.702731 4.709142 5.898394 34 H 4.705303 2.636689 1.919508 2.479207 3.009015 35 H 4.634241 2.753523 2.157468 1.089601 2.153844 36 H 7.918695 5.584731 5.821920 4.936882 5.688571 37 H 8.708014 6.489871 6.815595 6.306854 7.009018 38 H 10.312057 8.254103 8.534800 8.253639 8.805207 39 H 9.001436 7.130631 6.869661 7.025291 7.144968 40 H 7.109745 4.979501 4.552062 4.566370 4.737751 41 H 4.532041 3.894881 2.722456 3.780313 3.654164 42 H 5.438539 6.153182 5.413634 6.115879 6.037334 43 H 4.437173 5.042143 4.676266 5.095442 5.453623 44 H 2.639065 1.086283 2.183298 2.663831 4.134527 45 H 3.272352 1.087347 2.157235 2.846547 4.213217 46 H 6.183938 4.175127 2.772159 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088348 48 H 5.818476 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014988 2.496361 3.708415 1.398908 22 C 5.964682 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195449 4.257306 1.426996 2.791350 24 C 5.521198 4.938381 3.753458 2.446515 2.417699 25 C 4.140566 3.761337 2.479099 3.709100 1.398295 26 C 3.835224 6.191998 5.722689 10.257943 6.734674 27 C 4.828071 7.187824 6.530111 10.533953 7.362846 28 C 6.071541 8.466845 7.874734 11.876801 8.739049 29 C 6.522949 8.911687 8.507786 12.898494 9.517754 30 C 5.829227 8.135200 7.910537 12.682026 9.047038 31 C 4.500167 6.782140 6.560227 11.426205 7.714654 32 H 7.059453 8.501929 7.733286 10.105390 8.039374 33 H 5.474020 7.182328 7.017441 11.440157 8.010606 34 H 2.469947 4.213733 3.203082 7.088032 3.802410 35 H 2.117645 4.259941 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598743 2.934318 37 H 4.825404 2.718413 2.721981 4.570541 2.155826 38 H 6.851465 5.050178 4.634599 2.667579 3.396648 39 H 6.157542 5.876084 4.619404 2.667718 3.397234 40 H 3.756367 4.032719 2.677067 4.580231 2.144418 41 H 4.847867 7.102472 6.268462 9.800987 6.920225 42 H 7.580138 9.971448 9.579791 13.920796 10.586203 43 H 6.474693 8.684835 8.601675 13.554860 9.808988 44 H 3.044562 4.662531 4.599562 9.535224 5.743958 45 H 2.631899 3.929986 3.455320 7.854208 4.314596 46 H 2.745157 4.782292 4.140401 8.473126 5.014348 47 H 2.699075 4.526455 4.395804 9.382355 5.560915 48 H 3.427887 5.713587 5.374944 10.150543 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015505 9.053789 8.999348 7.884722 6.674149 27 C 8.706518 9.618797 9.369059 8.138620 7.046371 28 C 10.083509 11.000276 10.732589 9.483804 8.412457 29 C 10.820369 11.833883 11.693964 10.504728 9.356092 30 C 10.279684 11.387058 11.407482 10.316214 9.085428 31 C 8.923715 10.050482 10.126338 9.084716 7.825775 32 H 8.967062 9.530755 9.244678 8.346202 7.705326 33 H 8.978141 10.028451 10.214529 9.380122 8.252377 34 H 5.149015 6.027427 5.843901 4.703077 3.517481 35 H 6.802511 8.064230 8.377822 7.511465 6.139641 36 H 2.909785 4.235110 5.267329 5.289125 4.294385 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286223 9.086849 8.704991 7.418133 6.423302 42 H 11.894924 12.899775 12.734087 11.525443 10.396526 43 H 10.990625 12.148208 12.253388 11.212075 9.951455 44 H 6.708067 7.877744 8.206510 7.445261 6.197439 45 H 5.310741 6.356164 6.568069 5.796463 4.630709 46 H 6.362613 7.338384 7.212629 6.061818 4.842106 47 H 6.749152 7.894666 8.044858 7.085379 5.784791 48 H 7.780643 8.868292 8.852750 7.736781 6.467237 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138032 5.136999 5.711908 6.258430 6.254047 33 H 3.394604 4.308540 4.738288 4.449520 3.558686 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709740 3.938254 4.876731 4.949924 4.039022 36 H 7.234986 8.256508 9.528800 9.938569 9.113653 37 H 8.326357 9.154247 10.513616 11.135879 10.473005 38 H 10.034465 10.646302 12.028692 12.830244 12.335282 39 H 8.100601 8.172233 9.469089 10.584141 10.535674 40 H 5.845226 6.097161 7.445367 8.444279 8.269823 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899032 4.197835 5.176408 5.237200 4.263605 45 H 3.443740 4.433332 5.668830 6.124741 5.451743 46 H 3.360040 3.611663 4.716540 5.485212 5.324331 47 H 3.995923 4.610997 5.522543 5.912965 5.448126 48 H 2.664141 3.038844 3.795239 4.214879 3.949849 31 32 33 34 35 31 C 0.000000 32 H 5.716727 0.000000 33 H 2.932528 4.152789 0.000000 34 H 4.416178 5.389051 5.246792 0.000000 35 H 2.804370 7.004378 4.399142 3.488492 0.000000 36 H 7.763781 9.349416 8.016294 5.250123 5.199812 37 H 9.098941 9.416175 9.050838 5.696631 6.828916 38 H 10.984155 10.352318 10.832876 7.057474 8.936652 39 H 9.376947 8.350140 9.752531 4.963601 8.037999 40 H 7.066928 7.169643 7.724390 2.690483 5.584984 41 H 3.358331 5.064353 5.007897 3.154417 4.414023 42 H 3.376739 6.941912 5.223299 6.904351 5.947251 43 H 2.129389 6.932695 3.785525 6.532424 4.530594 44 H 2.972099 5.153432 2.541032 3.533785 2.451126 45 H 4.130979 4.682547 3.704988 2.395653 3.255614 46 H 4.353289 7.438522 6.392372 2.552614 3.054035 47 H 4.500943 8.579555 6.691698 3.836887 2.508507 48 H 3.199554 7.594915 5.775285 3.652360 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263476 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304112 4.943526 4.291545 0.000000 40 H 4.768869 4.285825 4.942319 2.465971 0.000000 41 H 8.175727 8.844713 10.138050 7.347782 5.422087 42 H 10.993774 12.213879 13.900910 11.566139 9.465795 43 H 9.610536 11.099394 13.062759 11.485281 9.182093 44 H 5.522521 6.719748 8.685249 7.982744 5.776823 45 H 4.826580 5.503596 7.206833 6.318114 4.271870 46 H 5.799912 6.801972 8.358393 6.287476 3.971047 47 H 5.429631 6.936444 8.818253 7.500084 5.133475 48 H 6.718178 8.072322 9.856947 7.990589 5.625234 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181624 6.118492 1.767060 0.000000 46 H 3.371369 6.436866 6.187915 4.651680 4.332077 47 H 4.720075 6.816393 6.074732 4.766621 4.906490 48 H 3.315716 5.103959 4.705247 4.427657 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629834905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231310114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000025 -0.000026 0.000032 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2546 485. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000095 0.000005831 0.000002194 2 9 0.000002844 0.000004425 0.000002074 3 9 -0.000002898 -0.000002442 -0.000001258 4 8 -0.000001176 -0.000001317 -0.000000466 5 7 0.000004928 -0.000001257 0.000000114 6 7 0.000004753 -0.000003854 -0.000000897 7 7 0.000007236 -0.000003122 -0.000000308 8 7 -0.000001521 0.000001254 0.000000470 9 7 -0.000003708 -0.000007511 -0.000003411 10 6 0.000006299 -0.000004964 -0.000001032 11 6 0.000006514 -0.000000813 0.000000242 12 6 0.000003187 0.000000573 0.000000585 13 6 0.000000464 0.000000844 0.000000376 14 6 -0.000001100 0.000003246 0.000001197 15 6 -0.000004135 0.000003422 0.000000874 16 6 -0.000001059 0.000003120 0.000001163 17 6 -0.000000161 0.000004101 0.000001618 18 6 -0.000001049 0.000001699 0.000000376 19 6 -0.000003135 -0.000006019 -0.000002569 20 6 -0.000001667 -0.000000193 -0.000000248 21 6 -0.000000825 -0.000000023 -0.000000131 22 6 -0.000001400 -0.000001813 -0.000000938 23 6 -0.000002746 -0.000003983 -0.000001890 24 6 -0.000003605 -0.000004228 -0.000002178 25 6 -0.000002875 -0.000002432 -0.000001257 26 6 0.000000169 0.000000826 0.000000276 27 6 -0.000001287 -0.000000924 -0.000000500 28 6 -0.000001359 -0.000000802 -0.000000541 29 6 -0.000000069 0.000001015 0.000000371 30 6 0.000001378 0.000002741 0.000001232 31 6 0.000001512 0.000002611 0.000001111 32 1 0.000006711 -0.000006774 -0.000001835 33 1 0.000006997 0.000000865 0.000001172 34 1 -0.000001348 -0.000001124 -0.000000765 35 1 -0.000000148 0.000004838 0.000001845 36 1 0.000000161 0.000004923 0.000001978 37 1 0.000000172 0.000001686 0.000000651 38 1 -0.000000757 -0.000001690 -0.000000733 39 1 -0.000004473 -0.000005931 -0.000002821 40 1 -0.000003584 -0.000002565 -0.000001393 41 1 -0.000002364 -0.000002271 -0.000001158 42 1 -0.000000204 0.000001024 0.000000393 43 1 0.000002417 0.000004203 0.000001925 44 1 0.000004115 0.000002359 0.000001413 45 1 0.000003222 0.000000036 0.000000384 46 1 -0.000005148 0.000001795 0.000000074 47 1 -0.000005078 0.000005099 0.000001378 48 1 -0.000004296 0.000003515 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007511 RMS 0.000002835 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 0.000000055 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= -8.28D-11 DEPred=-5.74D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00235 0.00283 0.00350 0.00695 Eigenvalues --- 0.00842 0.01133 0.01360 0.01687 0.01758 Eigenvalues --- 0.01828 0.01893 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02293 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02546 Eigenvalues --- 0.02607 0.02686 0.03831 0.04723 0.04831 Eigenvalues --- 0.04968 0.05128 0.05383 0.05459 0.05589 Eigenvalues --- 0.05697 0.05940 0.05983 0.06546 0.06956 Eigenvalues --- 0.07570 0.08310 0.08475 0.09603 0.12753 Eigenvalues --- 0.14749 0.15561 0.15854 0.15901 0.15990 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16023 0.16083 0.16172 0.16483 0.17145 Eigenvalues --- 0.19214 0.19481 0.20864 0.22051 0.22256 Eigenvalues --- 0.22839 0.22912 0.23109 0.23639 0.24060 Eigenvalues --- 0.24298 0.24671 0.24958 0.25004 0.25077 Eigenvalues --- 0.25260 0.25741 0.25865 0.26475 0.26528 Eigenvalues --- 0.29573 0.30032 0.30532 0.31217 0.32506 Eigenvalues --- 0.33687 0.34165 0.34823 0.34942 0.34995 Eigenvalues --- 0.35051 0.35113 0.35350 0.35848 0.35951 Eigenvalues --- 0.35990 0.36002 0.36040 0.36068 0.36177 Eigenvalues --- 0.36414 0.36494 0.36642 0.37298 0.38612 Eigenvalues --- 0.39197 0.40310 0.41362 0.42412 0.42927 Eigenvalues --- 0.43186 0.43831 0.46099 0.46200 0.46926 Eigenvalues --- 0.47057 0.47355 0.47633 0.47989 0.48333 Eigenvalues --- 0.48847 0.49494 0.50661 0.52197 0.52765 Eigenvalues --- 0.53528 0.53813 0.54576 0.55838 0.60214 Eigenvalues --- 0.63663 0.67496 1.28928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.69178156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59775 0.40225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 -0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 -0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 0.00000 2.45958 R14 2.60093 -0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 -0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83394 0.00000 -0.00000 0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 -0.00000 0.00000 -0.00000 2.05672 R27 2.05668 0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 -0.00000 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0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 -0.00000 0.00537 D101 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 -0.00000 0.00000 -0.00000 3.13891 D105 0.02861 0.00000 -0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 -0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 -0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 -0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.293955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902626 8.103297 6.707138 2 9 0 -1.697551 11.031064 3.033313 3 9 0 2.321381 9.169079 -0.073992 4 8 0 1.177221 8.315212 4.492731 5 7 0 1.079579 11.286792 4.980644 6 7 0 2.365586 11.070336 5.324581 7 7 0 2.158119 13.025404 4.211693 8 7 0 -0.480595 7.326322 6.511783 9 7 0 3.577259 4.015135 12.028403 10 6 0 2.968204 12.140249 4.843194 11 6 0 0.976815 12.448667 4.315880 12 6 0 0.046920 10.313855 5.240961 13 6 0 0.063461 9.133611 4.239664 14 6 0 -1.258227 8.319401 4.395989 15 6 0 -1.262752 7.089749 3.487169 16 6 0 -1.428024 7.895495 5.824427 17 6 0 -2.170547 7.374877 8.072380 18 6 0 -0.877247 7.027817 7.795491 19 6 0 2.820837 4.525213 11.312927 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209541 6.270312 10.078508 22 6 0 0.686235 5.659436 10.933963 23 6 0 1.889848 5.153189 10.432458 24 6 0 2.181541 5.265133 9.070327 25 6 0 1.275831 5.875753 8.223198 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221439 9.171286 1.995201 28 6 0 1.317944 9.627575 0.693816 29 6 0 0.424518 10.533181 0.153488 30 6 0 -0.603798 11.000357 0.960235 31 6 0 -0.697586 10.542470 2.259111 32 1 0 4.028970 12.289556 4.958825 33 1 0 0.036846 12.824717 3.947784 34 1 0 0.991240 7.853620 5.328407 35 1 0 -2.085157 8.975305 4.125425 36 1 0 -2.727360 7.232291 8.982126 37 1 0 -1.127890 6.671761 10.482418 38 1 0 0.464226 5.577278 11.987852 39 1 0 3.110958 4.872867 8.683919 40 1 0 1.495131 5.957182 7.169198 41 1 0 1.937585 8.464204 2.381891 42 1 0 0.535074 10.864570 -0.868055 43 1 0 -1.328204 11.713675 0.596313 44 1 0 -0.907547 10.831565 5.209655 45 1 0 0.199253 9.921153 6.243409 46 1 0 -0.412451 6.452169 3.721739 47 1 0 -2.178378 6.518445 3.627676 48 1 0 -1.197889 7.387579 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849847 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646898 4.215455 4.784679 0.000000 5 N 5.382693 3.401462 5.619264 3.012953 0.000000 6 N 6.202325 4.664818 5.723751 3.113663 1.348688 7 N 7.487692 4.498018 5.767582 4.819446 2.185704 8 N 2.551095 5.225500 7.390485 2.793355 4.523700 9 N 9.328335 12.568155 13.213945 9.002067 10.430068 10 C 7.364640 5.125937 5.781432 4.238084 2.077062 11 C 6.296858 3.287371 5.642210 4.142088 1.342544 12 C 3.966871 2.903666 5.893421 2.414954 1.442483 13 C 3.993450 2.856006 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752955 3.991116 5.463652 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301272 17 C 1.711847 6.243687 9.474173 4.990557 5.951910 18 C 2.538372 6.275128 8.760422 4.097127 5.467303 19 C 8.171536 11.458356 12.307594 7.973747 9.425961 20 C 3.975418 7.547000 9.488111 4.770621 6.242813 21 C 4.688143 8.632133 10.857333 6.107834 7.267402 22 C 6.059574 9.846679 11.669035 6.984532 8.201455 23 C 6.748997 10.107730 11.256069 6.766579 8.246206 24 C 6.283995 9.205370 9.943788 5.591603 7.362079 25 C 4.971911 7.896401 8.987911 4.458371 6.311262 26 C 5.204200 2.363694 3.615463 2.349699 2.869737 27 C 6.352233 3.613440 2.343382 2.640544 3.661743 28 C 7.503111 4.066477 1.344111 4.021673 4.602902 29 C 7.741095 3.611711 2.347469 4.931022 4.929348 30 C 6.834066 2.344118 3.602760 4.781272 4.368008 31 C 5.531429 1.355745 4.055088 3.669419 3.334527 32 H 8.284225 6.171259 6.162993 4.913769 3.115271 33 H 6.208570 2.657363 5.895547 4.683275 2.125866 34 H 4.138289 4.753231 5.717134 0.972631 3.451872 35 H 2.844977 2.359893 6.090176 3.348693 4.011225 36 H 2.442323 7.132991 10.547711 6.047573 6.851542 37 H 4.410411 8.649694 11.382964 6.625015 7.512720 38 H 6.752956 10.705178 12.721562 8.011335 9.059702 39 H 7.106795 9.642328 9.786822 5.758050 7.679791 40 H 4.915239 7.283065 7.966352 3.581179 5.776435 41 H 6.501204 4.497481 2.583700 2.248555 3.931500 42 H 8.765042 4.498112 2.587686 5.970729 5.889146 43 H 7.270200 2.557605 4.499306 5.745326 5.020160 44 H 3.696787 2.323870 6.411456 3.345485 2.051426 45 H 3.625093 3.890306 6.706609 2.569113 2.057795 46 H 4.223720 4.805382 5.409530 2.567570 5.213884 47 H 3.538273 4.576920 6.401253 3.903426 5.931437 48 H 4.648450 3.724791 4.678699 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688256 0.000000 9 N 9.807408 12.012488 7.606789 0.000000 10 C 1.318938 1.355924 6.152423 10.863501 0.000000 11 C 2.201354 1.318697 5.760595 11.720486 2.082982 12 C 2.440382 3.587346 3.289166 9.909921 3.468117 13 C 3.198082 4.419777 2.953780 9.960423 4.223939 14 C 4.643484 5.818235 2.463230 10.008115 5.715032 15 C 5.690869 6.889071 3.133054 10.287450 6.726615 16 C 4.972015 6.463536 1.301552 8.865628 6.189311 17 C 6.464001 8.097574 2.300816 7.744370 7.716422 18 C 5.741369 7.617618 1.376351 6.843714 7.045602 19 C 8.882915 11.095944 6.465033 1.159422 9.993395 20 C 6.221074 8.289313 2.455748 5.377766 7.516399 21 C 7.229892 9.255085 3.729632 4.819519 8.483086 22 C 7.972655 10.080319 4.867820 3.501363 9.181818 23 C 7.831307 10.037015 5.070819 2.586418 9.012311 24 C 6.911213 9.155800 4.228666 3.501534 8.108927 25 C 6.047582 8.245491 2.849233 4.820586 7.316589 26 C 3.620654 4.165662 4.409836 11.310035 4.258086 27 C 4.000030 4.543615 5.167236 11.523929 4.469564 28 C 4.962167 4.962519 6.509935 12.848223 5.123888 29 C 5.549458 5.068094 7.178516 13.908210 5.571926 30 C 5.279172 4.722392 6.658334 13.739684 5.397771 31 C 4.365635 4.258238 5.336283 12.502778 4.761135 32 H 2.094546 2.144705 6.883426 10.892613 1.077444 33 H 3.224353 2.147027 6.088858 12.467545 3.140560 34 H 3.498015 5.418119 1.960797 8.143181 4.745420 35 H 5.063225 5.866527 3.314886 10.914362 6.005708 36 H 7.351620 8.954613 3.340567 7.705719 8.582439 37 H 7.625950 9.512551 4.075952 5.620156 8.859074 38 H 8.842400 10.900115 5.825734 3.483232 10.019413 39 H 7.088678 9.347329 4.861777 3.484066 8.221094 40 H 5.504966 7.690653 2.492034 5.631934 6.768350 41 H 3.954053 4.919487 4.919186 10.748858 4.542411 42 H 6.460794 5.753897 8.246987 14.916041 6.337654 43 H 6.034442 5.190959 7.413507 14.629551 6.056161 44 H 3.283842 3.899637 3.763582 10.633557 4.107116 45 H 2.618752 4.195402 2.695806 8.930741 3.814719 46 H 5.622638 7.074978 2.924575 9.531925 6.711241 47 H 6.651827 7.841352 3.442848 10.486473 7.718127 48 H 5.879557 6.795512 4.132769 11.228122 6.760843 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439422 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892120 2.503784 1.499654 2.477765 17 C 7.054114 4.644533 4.772174 3.903883 4.682900 18 C 6.703048 4.263538 4.238302 3.656494 4.325978 19 C 10.730341 8.835823 8.880963 8.881365 9.192118 20 C 7.544466 5.242684 5.249703 4.912689 5.438165 21 C 8.531553 6.310141 6.508849 6.131030 6.725064 22 C 9.485627 7.381234 7.567786 7.321301 7.829374 23 C 9.564004 7.548543 7.584864 7.508278 7.869320 24 C 8.698235 6.686572 6.541153 6.558200 6.809114 25 C 7.652434 5.486412 5.286968 5.200038 5.508917 26 C 3.289885 2.527690 1.516852 2.516200 3.004240 27 C 4.023260 3.635920 2.525856 3.555029 3.567908 28 C 4.603724 4.771059 3.793516 4.696175 4.572020 29 C 4.615152 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123195 4.454179 5.118832 6.635764 7.563470 33 H 1.077242 2.824330 3.702725 4.709138 5.898388 34 H 4.705304 2.636692 1.919509 2.479205 3.009009 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918671 5.584710 5.821911 4.936883 5.688581 37 H 8.707963 6.489830 6.815571 6.306847 7.009024 38 H 10.312027 8.254081 8.534784 8.253634 8.805206 39 H 9.001504 7.130683 6.869686 7.025291 7.144936 40 H 7.109814 4.979559 4.552093 4.566370 4.737717 41 H 4.532035 3.894882 2.722456 3.780314 3.654165 42 H 5.438537 6.153183 5.413634 6.115879 6.037336 43 H 4.437173 5.042144 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846545 4.213214 46 H 6.183935 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818474 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753457 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828071 7.187820 6.530108 10.533949 7.362843 28 C 6.071541 8.466842 7.874731 11.876796 8.739045 29 C 6.522948 8.911683 8.507784 12.898492 9.517751 30 C 5.829227 8.135196 7.910536 12.682029 9.047038 31 C 4.500166 6.782135 6.560226 11.426209 7.714654 32 H 7.059449 8.501900 7.733274 10.105405 8.039369 33 H 5.474017 7.182314 7.017441 11.440180 8.010614 34 H 2.469945 4.213725 3.203076 7.088032 3.802406 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718417 2.721980 4.570542 2.155825 38 H 6.851463 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032715 2.677065 4.580232 2.144417 41 H 4.847867 7.102467 6.268457 9.800979 6.920219 42 H 7.580137 9.971445 9.579789 13.920793 10.586200 43 H 6.474692 8.684830 8.601673 13.554864 9.808988 44 H 3.044560 4.662515 4.599561 9.535242 5.743965 45 H 2.631894 3.929963 3.455316 7.854227 4.314601 46 H 2.745156 4.782297 4.140394 8.473101 5.014334 47 H 2.699076 4.526469 4.395803 9.382334 5.560906 48 H 3.427887 5.713595 5.374940 10.150523 6.475023 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015492 9.053779 8.999348 7.884733 6.674161 27 C 8.706504 9.618784 9.369055 8.138626 7.046379 28 C 10.083495 11.000263 10.732584 9.483808 8.412463 29 C 10.820357 11.833872 11.693962 10.504736 9.356100 30 C 10.279673 11.387049 11.407483 10.316225 9.085440 31 C 8.923704 10.050475 10.126341 9.084730 7.825788 32 H 8.967019 9.530721 9.244687 8.346254 7.705373 33 H 8.978125 10.028443 10.214547 9.380164 8.252416 34 H 5.149000 6.027415 5.843900 4.703088 3.517494 35 H 6.802509 8.064229 8.377823 7.511467 6.139643 36 H 2.909789 4.235111 5.267327 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286208 9.086834 8.704984 7.418137 6.423307 42 H 11.894911 12.899764 12.734084 11.525449 10.396534 43 H 10.990616 12.148201 12.253391 11.212087 9.951468 44 H 6.708053 7.877738 8.206525 7.445294 6.197472 45 H 5.310720 6.356153 6.568084 5.796503 4.630751 46 H 6.362607 7.338373 7.212606 6.061785 4.842075 47 H 6.749157 7.894665 8.044840 7.085346 5.784759 48 H 7.780639 8.868284 8.852733 7.736757 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138042 5.137013 5.711927 6.258449 6.254062 33 H 3.394593 4.308526 4.738273 4.449507 3.558674 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234980 8.256503 9.528796 9.938565 9.113648 37 H 8.326334 9.154225 10.513594 11.135858 10.472984 38 H 10.034449 10.646283 12.028674 12.830228 12.335267 39 H 8.100621 8.172248 9.469102 10.584157 10.535694 40 H 5.845251 6.097181 7.445384 8.444298 8.269845 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197836 5.176408 5.237200 4.263605 45 H 3.443741 4.433333 5.668830 6.124742 5.451743 46 H 3.360042 3.611666 4.716544 5.485216 5.324334 47 H 3.995924 4.610997 5.522544 5.912966 5.448127 48 H 2.664142 3.038843 3.795239 4.214881 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716738 0.000000 33 H 2.932518 4.152789 0.000000 34 H 4.416178 5.389056 5.246790 0.000000 35 H 2.804370 7.004382 4.399140 3.488491 0.000000 36 H 7.763775 9.349378 8.016276 5.250115 5.199814 37 H 9.098919 9.416098 9.050797 5.696607 6.828912 38 H 10.984141 10.352260 10.832855 7.057456 8.936650 39 H 9.376970 8.350230 9.752593 4.963623 8.038002 40 H 7.066953 7.169731 7.724451 2.690519 5.584987 41 H 3.358331 5.064365 5.007884 3.154416 4.414022 42 H 3.376739 6.941933 5.223286 6.904350 5.947250 43 H 2.129389 6.932710 3.785516 6.532424 4.530594 44 H 2.972099 5.153431 2.541034 3.533788 2.451126 45 H 4.130979 4.682544 3.704991 2.395656 3.255613 46 H 4.353291 7.438527 6.392366 2.552606 3.054035 47 H 4.500944 8.579560 6.691693 3.836881 2.508507 48 H 3.199557 7.594922 5.775278 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768861 4.285825 4.942320 2.465972 0.000000 41 H 8.175722 8.844690 10.138029 7.347794 5.422106 42 H 10.993771 12.213859 13.900893 11.566153 9.465812 43 H 9.610531 11.099373 13.062746 11.485303 9.182115 44 H 5.522502 6.719713 8.685232 7.982792 5.776874 45 H 4.826553 5.503549 7.206809 6.318173 4.271938 46 H 5.799920 6.801975 8.358387 6.287435 3.971001 47 H 5.429649 6.936463 8.818259 7.500040 5.133425 48 H 6.718188 8.072325 9.856943 7.990558 5.625203 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371372 6.436870 6.187919 4.651680 4.332073 47 H 4.720075 6.816394 6.074732 4.766620 4.906487 48 H 3.315714 5.103960 4.705251 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630818220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232293412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000003 0.000011 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2365. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3463 3383. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2365. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2978 2430. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000157 0.000005751 0.000002290 2 9 0.000002903 0.000004347 0.000002049 3 9 -0.000002843 -0.000002475 -0.000001273 4 8 -0.000001068 -0.000001353 -0.000000670 5 7 0.000004813 -0.000001386 0.000000127 6 7 0.000004729 -0.000003761 -0.000000934 7 7 0.000007585 -0.000003219 -0.000000261 8 7 -0.000001388 0.000001282 0.000000311 9 7 -0.000003667 -0.000007516 -0.000003359 10 6 0.000006254 -0.000004714 -0.000001155 11 6 0.000006578 -0.000000812 0.000000362 12 6 0.000003188 0.000000585 0.000000612 13 6 0.000000259 0.000000690 0.000000369 14 6 -0.000001167 0.000003220 0.000001111 15 6 -0.000004125 0.000003450 0.000000856 16 6 -0.000000975 0.000003253 0.000001100 17 6 -0.000000324 0.000004125 0.000001554 18 6 -0.000001144 0.000001754 0.000000577 19 6 -0.000003256 -0.000005944 -0.000002715 20 6 -0.000001622 -0.000000247 -0.000000239 21 6 -0.000000907 -0.000000004 -0.000000108 22 6 -0.000001384 -0.000001889 -0.000000903 23 6 -0.000002641 -0.000004046 -0.000001855 24 6 -0.000003460 -0.000004255 -0.000002036 25 6 -0.000002941 -0.000002357 -0.000001302 26 6 0.000000154 0.000000839 0.000000376 27 6 -0.000001244 -0.000000917 -0.000000566 28 6 -0.000001377 -0.000000786 -0.000000486 29 6 -0.000000103 0.000001010 0.000000406 30 6 0.000001392 0.000002757 0.000001190 31 6 0.000001393 0.000002715 0.000001161 32 1 0.000006644 -0.000006815 -0.000001850 33 1 0.000006899 0.000000898 0.000001164 34 1 -0.000001366 -0.000001200 -0.000000624 35 1 -0.000000121 0.000004833 0.000001851 36 1 0.000000163 0.000004939 0.000001911 37 1 0.000000193 0.000001605 0.000000640 38 1 -0.000000783 -0.000001706 -0.000000737 39 1 -0.000004479 -0.000005897 -0.000002831 40 1 -0.000003559 -0.000002537 -0.000001418 41 1 -0.000002347 -0.000002320 -0.000001166 42 1 -0.000000215 0.000001030 0.000000383 43 1 0.000002444 0.000004187 0.000001928 44 1 0.000004092 0.000002402 0.000001411 45 1 0.000003182 0.000000061 0.000000435 46 1 -0.000005122 0.000001770 0.000000085 47 1 -0.000005079 0.000005112 0.000001379 48 1 -0.000004314 0.000003540 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007585 RMS 0.000002833 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 0.000000028 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= -2.96D-11 DEPred=-2.29D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00180 0.00231 0.00310 0.00352 0.00691 Eigenvalues --- 0.00842 0.01137 0.01360 0.01687 0.01759 Eigenvalues --- 0.01827 0.01895 0.01950 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02557 Eigenvalues --- 0.02613 0.02688 0.03851 0.04727 0.04832 Eigenvalues --- 0.04964 0.05127 0.05377 0.05463 0.05591 Eigenvalues --- 0.05697 0.05951 0.05981 0.06561 0.06975 Eigenvalues --- 0.07579 0.08340 0.08472 0.09611 0.12768 Eigenvalues --- 0.14828 0.15555 0.15877 0.15898 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16026 0.16086 0.16172 0.16518 0.17153 Eigenvalues --- 0.19215 0.19496 0.20869 0.22051 0.22231 Eigenvalues --- 0.22858 0.22887 0.23124 0.23636 0.24048 Eigenvalues --- 0.24288 0.24657 0.24959 0.25004 0.25059 Eigenvalues --- 0.25257 0.25730 0.25876 0.26504 0.26560 Eigenvalues --- 0.29617 0.30039 0.30538 0.31248 0.32538 Eigenvalues --- 0.33694 0.34145 0.34824 0.34946 0.35000 Eigenvalues --- 0.35054 0.35115 0.35359 0.35850 0.35951 Eigenvalues --- 0.35990 0.36003 0.36041 0.36072 0.36181 Eigenvalues --- 0.36412 0.36493 0.36640 0.37296 0.38574 Eigenvalues --- 0.39212 0.40339 0.41363 0.42412 0.42932 Eigenvalues --- 0.43210 0.43869 0.46104 0.46200 0.46954 Eigenvalues --- 0.47117 0.47363 0.47633 0.47991 0.48329 Eigenvalues --- 0.48846 0.49539 0.50668 0.52191 0.52810 Eigenvalues --- 0.53568 0.53808 0.54583 0.55804 0.60193 Eigenvalues --- 0.63634 0.67420 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.51553182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79722653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 -0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 -0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 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D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000031 0.000004 NO Predicted change in Energy=-9.461011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902638 8.103271 6.707129 2 9 0 -1.697539 11.031078 3.033328 3 9 0 2.321363 9.169071 -0.074003 4 8 0 1.177216 8.315195 4.492721 5 7 0 1.079597 11.286781 4.980639 6 7 0 2.365608 11.070311 5.324549 7 7 0 2.158134 13.025394 4.211689 8 7 0 -0.480596 7.326328 6.511786 9 7 0 3.577266 4.015173 12.028422 10 6 0 2.968225 12.140226 4.843164 11 6 0 0.976828 12.448664 4.315892 12 6 0 0.046936 10.313847 5.240964 13 6 0 0.063462 9.133605 4.239663 14 6 0 -1.258230 8.319405 4.395991 15 6 0 -1.262769 7.089757 3.487165 16 6 0 -1.428027 7.895494 5.824428 17 6 0 -2.170559 7.374850 8.072371 18 6 0 -0.877253 7.027809 7.795489 19 6 0 2.820842 4.525242 11.312942 20 6 0 0.069063 6.385242 8.712453 21 6 0 -0.209566 6.270273 10.078503 22 6 0 0.686212 5.659407 10.933961 23 6 0 1.889850 5.153207 10.432469 24 6 0 2.181565 5.265190 9.070345 25 6 0 1.275852 5.875799 8.223213 26 6 0 0.192922 9.629565 2.812041 27 6 0 1.221430 9.171279 1.995195 28 6 0 1.317933 9.627573 0.693812 29 6 0 0.424513 10.533189 0.153491 30 6 0 -0.603796 11.000371 0.960245 31 6 0 -0.697582 10.542479 2.259119 32 1 0 4.028994 12.289524 4.958776 33 1 0 0.036855 12.824726 3.947818 34 1 0 0.991238 7.853608 5.328400 35 1 0 -2.085157 8.975317 4.125433 36 1 0 -2.727377 7.232253 8.982113 37 1 0 -1.127936 6.671684 10.482404 38 1 0 0.464185 5.577218 11.987844 39 1 0 3.111002 4.872962 8.683947 40 1 0 1.495170 5.957258 7.169218 41 1 0 1.937572 8.464190 2.381878 42 1 0 0.535067 10.864581 -0.868051 43 1 0 -1.328197 11.713696 0.596329 44 1 0 -0.907529 10.831561 5.209667 45 1 0 0.199275 9.921142 6.243410 46 1 0 -0.412472 6.452170 3.721727 47 1 0 -2.178399 6.518459 3.627675 48 1 0 -1.197911 7.387591 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849859 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646905 4.215455 4.784678 0.000000 5 N 5.382722 3.401454 5.619260 3.012957 0.000000 6 N 6.202361 4.664804 5.723726 3.113660 1.348688 7 N 7.487719 4.498005 5.767585 4.819456 2.185705 8 N 2.551095 5.225495 7.390488 2.793354 4.523693 9 N 9.328336 12.568142 13.213957 9.002067 10.430047 10 C 7.364673 5.125921 5.781412 4.238087 2.077062 11 C 6.296881 3.287364 5.642224 4.142099 1.342544 12 C 3.966897 2.903665 5.893421 2.414955 1.442483 13 C 3.993461 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752939 3.991116 5.463650 2.909703 5.033106 16 C 1.731130 4.206514 7.104324 2.955822 4.301276 17 C 1.711847 6.243693 9.474176 4.990565 5.951934 18 C 2.538372 6.275127 8.760426 4.097131 5.467310 19 C 8.171537 11.458345 12.307605 7.973748 9.425943 20 C 3.975418 7.546995 9.488118 4.770625 6.242811 21 C 4.688142 8.632138 10.857348 6.107850 7.267428 22 C 6.059573 9.846681 11.669051 6.984545 8.201471 23 C 6.748998 10.107720 11.256079 6.766581 8.246192 24 C 6.283997 9.205351 9.943789 5.591591 7.362036 25 C 4.971913 7.896382 8.987910 4.458357 6.311221 26 C 5.204208 2.363694 3.615463 2.349699 2.869734 27 C 6.352237 3.613440 2.343382 2.640544 3.661740 28 C 7.503113 4.066477 1.344111 4.021672 4.602897 29 C 7.741099 3.611712 2.347469 4.931022 4.929340 30 C 6.834073 2.344119 3.602761 4.781272 4.367999 31 C 5.531438 1.355745 4.055088 3.669419 3.334519 32 H 8.284261 6.171241 6.162961 4.913769 3.115271 33 H 6.208587 2.657364 5.895578 4.683290 2.125866 34 H 4.138297 4.753230 5.717136 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011223 36 H 2.442322 7.132999 10.547715 6.047582 6.851572 37 H 4.410409 8.649711 11.382985 6.625041 7.512772 38 H 6.752954 10.705186 12.721584 8.011355 9.059733 39 H 7.106797 9.642300 9.786816 5.758027 7.679724 40 H 4.915243 7.283037 7.966341 3.581145 5.776365 41 H 6.501207 4.497481 2.583700 2.248555 3.931501 42 H 8.765045 4.498112 2.587686 5.970729 5.889138 43 H 7.270207 2.557605 4.499306 5.745326 5.020150 44 H 3.696812 2.323871 6.411458 3.345485 2.051426 45 H 3.625129 3.890307 6.706607 2.569113 2.057796 46 H 4.223705 4.805381 5.409527 2.567568 5.213884 47 H 3.538246 4.576921 6.401252 3.903424 5.931437 48 H 4.648435 3.724790 4.678699 3.272053 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688251 0.000000 9 N 9.807395 12.012466 7.606790 0.000000 10 C 1.318938 1.355924 6.152421 10.863487 0.000000 11 C 2.201354 1.318697 5.760587 11.720460 2.082982 12 C 2.440383 3.587347 3.289156 9.909900 3.468117 13 C 3.198075 4.419780 2.953777 9.960418 4.223935 14 C 4.643481 5.818234 2.463231 10.008119 5.715030 15 C 5.690863 6.889072 3.133065 10.287472 6.726610 16 C 4.972023 6.463540 1.301552 8.865630 6.189318 17 C 6.464037 8.097598 2.300816 7.744370 7.716456 18 C 5.741387 7.617626 1.376352 6.843715 7.045618 19 C 8.882906 11.095925 6.465034 1.159422 9.993384 20 C 6.221084 8.289313 2.455748 5.377766 7.516408 21 C 7.229936 9.255116 3.729635 4.819519 8.483129 22 C 7.972689 10.080341 4.867823 3.501363 9.181853 23 C 7.831303 10.037002 5.070820 2.586418 9.012306 24 C 6.911171 9.155755 4.228666 3.501534 8.108885 25 C 6.047543 8.245450 2.849232 4.820586 7.316550 26 C 3.620637 4.165661 4.409835 11.310033 4.258073 27 C 4.000009 4.543618 5.167237 11.523933 4.469549 28 C 4.962142 4.962519 6.509936 12.848230 5.123867 29 C 5.549432 5.068087 7.178517 13.908212 5.571900 30 C 5.279148 4.722380 6.658332 13.739680 5.397746 31 C 4.365616 4.258229 5.336280 12.502772 4.761116 32 H 2.094545 2.144705 6.883426 10.892605 1.077444 33 H 3.224353 2.147027 6.088848 12.467514 3.140560 34 H 3.498012 5.418124 1.960797 8.143182 4.745422 35 H 5.063220 5.866523 3.314885 10.914362 6.005702 36 H 7.351664 8.954644 3.340567 7.705720 8.582481 37 H 7.626024 9.512611 4.075956 5.620156 8.859149 38 H 8.842454 10.900155 5.825737 3.483232 10.019468 39 H 7.088604 9.347256 4.861776 3.484066 8.221018 40 H 5.504887 7.690582 2.492032 5.631934 6.768273 41 H 3.954036 4.919497 4.919188 10.748867 4.542402 42 H 6.460767 5.753888 8.246988 14.916044 6.337626 43 H 6.034419 5.190943 7.413505 14.629544 6.056136 44 H 3.283844 3.899635 3.763568 10.633529 4.107116 45 H 2.618758 4.195402 2.695794 8.930714 3.814722 46 H 5.622633 7.074981 2.924589 9.531953 6.711238 47 H 6.651823 7.841352 3.442860 10.486499 7.718123 48 H 5.879546 6.795511 4.132779 11.228145 6.760834 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439428 1.547852 0.000000 14 C 4.696028 2.528880 1.560202 0.000000 15 C 5.866896 3.896908 2.549992 1.529058 0.000000 16 C 5.365665 2.892123 2.503785 1.499654 2.477765 17 C 7.054131 4.644551 4.772182 3.903882 4.682891 18 C 6.703051 4.263540 4.238305 3.656495 4.325982 19 C 10.730317 8.835803 8.880959 8.881369 9.192138 20 C 7.544460 5.242677 5.249703 4.912692 5.438175 21 C 8.531573 6.310156 6.508861 6.131034 6.725067 22 C 9.485637 7.381240 7.567794 7.321305 7.829381 23 C 9.563985 7.548527 7.584860 7.508281 7.869338 24 C 8.698190 6.686534 6.541138 6.558202 6.809140 25 C 7.652393 5.486375 5.286952 5.200039 5.508942 26 C 3.289893 2.527690 1.516852 2.516199 3.004240 27 C 4.023272 3.635920 2.525856 3.555029 3.567907 28 C 4.603735 4.771058 3.793516 4.696174 4.572019 29 C 4.615158 5.106178 4.334281 5.072600 5.081095 30 C 3.981996 4.383985 3.832053 4.406837 4.702390 31 C 3.266115 3.081879 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118827 6.635760 7.563463 33 H 1.077242 2.824330 3.702736 4.709142 5.898397 34 H 4.705308 2.636689 1.919508 2.479206 3.009014 35 H 4.634239 2.753523 2.157468 1.089601 2.153844 36 H 7.918693 5.584732 5.821920 4.936882 5.688570 37 H 8.708008 6.489867 6.815593 6.306853 7.009018 38 H 10.312053 8.254099 8.534799 8.253638 8.805208 39 H 9.001437 7.130628 6.869661 7.025292 7.144970 40 H 7.109747 4.979499 4.552061 4.566371 4.737752 41 H 4.532050 3.894882 2.722456 3.780313 3.654163 42 H 5.438542 6.153182 5.413634 6.115879 6.037336 43 H 4.437169 5.042142 4.676266 5.095443 5.453625 44 H 2.639064 1.086283 2.183298 2.663830 4.134526 45 H 3.272351 1.087347 2.157235 2.846549 4.213217 46 H 6.183941 4.175127 2.772159 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088348 48 H 5.818478 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195449 4.257306 1.426996 2.791349 24 C 5.521198 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191999 5.722689 10.257942 6.734674 27 C 4.828072 7.187824 6.530111 10.533954 7.362847 28 C 6.071541 8.466846 7.874734 11.876802 8.739050 29 C 6.522949 8.911687 8.507786 12.898494 9.517754 30 C 5.829228 8.135200 7.910537 12.682025 9.047037 31 C 4.500167 6.782140 6.560227 11.426204 7.714653 32 H 7.059456 8.501938 7.733294 10.105401 8.039384 33 H 5.474017 7.182322 7.017436 11.440151 8.010601 34 H 2.469948 4.213733 3.203082 7.088032 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825403 2.718413 2.721981 4.570542 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396648 39 H 6.157542 5.876084 4.619404 2.667718 3.397234 40 H 3.756368 4.032719 2.677067 4.580232 2.144418 41 H 4.847867 7.102472 6.268462 9.800988 6.920226 42 H 7.580138 9.971448 9.579791 13.920796 10.586203 43 H 6.474693 8.684835 8.601674 13.554858 9.808987 44 H 3.044559 4.662528 4.599557 9.535217 5.743953 45 H 2.631902 3.929989 3.455320 7.854202 4.314593 46 H 2.745157 4.782291 4.140401 8.473128 5.014349 47 H 2.699075 4.526454 4.395804 9.382358 5.560917 48 H 3.427887 5.713587 5.374943 10.150544 6.475033 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015504 9.053788 8.999348 7.884722 6.674149 27 C 8.706518 9.618797 9.369060 8.138621 7.046372 28 C 10.083509 11.000276 10.732590 9.483805 8.412458 29 C 10.820368 11.833883 11.693964 10.504729 9.356092 30 C 10.279683 11.387056 11.407481 10.316214 9.085429 31 C 8.923713 10.050481 10.126337 9.084716 7.825774 32 H 8.967072 9.530765 9.244688 8.346212 7.705336 33 H 8.978133 10.028443 10.214523 9.380120 8.252375 34 H 5.149015 6.027427 5.843901 4.703077 3.517481 35 H 6.802510 8.064230 8.377822 7.511466 6.139641 36 H 2.909785 4.235109 5.267329 5.289124 4.294384 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286224 9.086850 8.704992 7.418135 6.423303 42 H 11.894923 12.899775 12.734087 11.525444 10.396527 43 H 10.990624 12.148206 12.253387 11.212074 9.951455 44 H 6.708059 7.877737 8.206503 7.445255 6.197434 45 H 5.310737 6.356160 6.568063 5.796458 4.630705 46 H 6.362613 7.338385 7.212631 6.061820 4.842108 47 H 6.749153 7.894668 8.044860 7.085381 5.784793 48 H 7.780643 8.868293 8.852751 7.736783 6.467238 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138024 5.136991 5.711896 6.258415 6.254031 33 H 3.394613 4.308553 4.738302 4.449532 3.558693 34 H 3.181728 3.591588 4.973238 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234987 8.256508 9.528800 9.938569 9.113653 37 H 8.326355 9.154246 10.513615 11.135878 10.473002 38 H 10.034464 10.646302 12.028692 12.830243 12.335280 39 H 8.100601 8.172235 9.469091 10.584142 10.535674 40 H 5.845227 6.097162 7.445368 8.444281 8.269824 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899034 4.197837 5.176410 5.237202 4.263607 45 H 3.443740 4.433331 5.668829 6.124740 5.451742 46 H 3.360040 3.611663 4.716541 5.485214 5.324333 47 H 3.995924 4.610996 5.522543 5.912966 5.448128 48 H 2.664142 3.038843 3.795239 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716715 0.000000 33 H 2.932533 4.152789 0.000000 34 H 4.416178 5.389057 5.246796 0.000000 35 H 2.804370 7.004375 4.399140 3.488491 0.000000 36 H 7.763782 9.349426 8.016287 5.250123 5.199813 37 H 9.098938 9.416184 9.050828 5.696631 6.828915 38 H 10.984153 10.352329 10.832867 7.057473 8.936651 39 H 9.376947 8.350150 9.752530 4.963601 8.037999 40 H 7.066929 7.169652 7.724391 2.690483 5.584985 41 H 3.358331 5.064349 5.007910 3.154418 4.414022 42 H 3.376739 6.941894 5.223311 6.904351 5.947250 43 H 2.129389 6.932677 3.785529 6.532424 4.530594 44 H 2.972101 5.153432 2.541029 3.533783 2.451125 45 H 4.130979 4.682549 3.704986 2.395651 3.255617 46 H 4.353290 7.438522 6.392377 2.552612 3.054035 47 H 4.500944 8.579554 6.691699 3.836885 2.508507 48 H 3.199556 7.594910 5.775290 3.652358 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263476 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304112 4.943526 4.291545 0.000000 40 H 4.768868 4.285825 4.942319 2.465971 0.000000 41 H 8.175727 8.844713 10.138050 7.347784 5.422089 42 H 10.993775 12.213878 13.900909 11.566140 9.465797 43 H 9.610536 11.099391 13.062757 11.485282 9.182094 44 H 5.522518 6.719741 8.685241 7.982739 5.776819 45 H 4.826584 5.503593 7.206828 6.318108 4.271866 46 H 5.799911 6.801972 8.358394 6.287478 3.971048 47 H 5.429630 6.936444 8.818255 7.500087 5.133476 48 H 6.718178 8.072321 9.856948 7.990591 5.625236 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246666 4.715720 0.000000 45 H 4.478371 7.181623 6.118492 1.767061 0.000000 46 H 3.371369 6.436868 6.187918 4.651679 4.332076 47 H 4.720074 6.816394 6.074734 4.766619 4.906491 48 H 3.315713 5.103960 4.705251 4.427657 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630442211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231917401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000001 -0.000012 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2376. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2376. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000109 0.000005810 0.000002230 2 9 0.000002897 0.000004367 0.000002054 3 9 -0.000002836 -0.000002471 -0.000001292 4 8 -0.000001151 -0.000001376 -0.000000573 5 7 0.000004687 -0.000001249 0.000000068 6 7 0.000004744 -0.000003794 -0.000000852 7 7 0.000007336 -0.000003171 -0.000000328 8 7 -0.000001513 0.000001273 0.000000387 9 7 -0.000003653 -0.000007544 -0.000003364 10 6 0.000006380 -0.000004832 -0.000001082 11 6 0.000006565 -0.000000873 0.000000295 12 6 0.000003147 0.000000543 0.000000597 13 6 0.000000358 0.000000906 0.000000338 14 6 -0.000001135 0.000003205 0.000001133 15 6 -0.000004123 0.000003411 0.000000847 16 6 -0.000000962 0.000003175 0.000001139 17 6 -0.000000167 0.000004120 0.000001581 18 6 -0.000001093 0.000001704 0.000000505 19 6 -0.000003233 -0.000005956 -0.000002658 20 6 -0.000001672 -0.000000185 -0.000000310 21 6 -0.000000815 -0.000000036 -0.000000100 22 6 -0.000001384 -0.000001842 -0.000000906 23 6 -0.000002743 -0.000003985 -0.000001886 24 6 -0.000003545 -0.000004244 -0.000002133 25 6 -0.000002902 -0.000002414 -0.000001239 26 6 0.000000127 0.000000859 0.000000313 27 6 -0.000001330 -0.000000887 -0.000000470 28 6 -0.000001391 -0.000000778 -0.000000513 29 6 -0.000000089 0.000001015 0.000000386 30 6 0.000001370 0.000002741 0.000001249 31 6 0.000001544 0.000002562 0.000001162 32 1 0.000006714 -0.000006785 -0.000001829 33 1 0.000007005 0.000000857 0.000001199 34 1 -0.000001327 -0.000001151 -0.000000698 35 1 -0.000000130 0.000004825 0.000001862 36 1 0.000000144 0.000004927 0.000001965 37 1 0.000000173 0.000001657 0.000000660 38 1 -0.000000760 -0.000001685 -0.000000761 39 1 -0.000004489 -0.000005926 -0.000002825 40 1 -0.000003571 -0.000002566 -0.000001407 41 1 -0.000002350 -0.000002296 -0.000001163 42 1 -0.000000207 0.000001027 0.000000381 43 1 0.000002419 0.000004203 0.000001917 44 1 0.000004174 0.000002368 0.000001430 45 1 0.000003211 0.000000067 0.000000377 46 1 -0.000005151 0.000001794 0.000000076 47 1 -0.000005080 0.000005109 0.000001378 48 1 -0.000004303 0.000003523 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007544 RMS 0.000002834 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 0.000000035 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 DE= -3.23D-11 DEPred=-9.46D-12 R= 3.41D+00 Trust test= 3.41D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00232 0.00287 0.00350 0.00694 Eigenvalues --- 0.00842 0.01133 0.01360 0.01687 0.01757 Eigenvalues --- 0.01826 0.01892 0.01949 0.02113 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02293 Eigenvalues --- 0.02306 0.02313 0.02319 0.02335 0.02546 Eigenvalues --- 0.02609 0.02685 0.03832 0.04726 0.04830 Eigenvalues --- 0.04967 0.05128 0.05380 0.05460 0.05589 Eigenvalues --- 0.05697 0.05939 0.05982 0.06553 0.06946 Eigenvalues --- 0.07572 0.08312 0.08471 0.09605 0.12754 Eigenvalues --- 0.14747 0.15550 0.15852 0.15899 0.15990 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16023 0.16083 0.16172 0.16486 0.17150 Eigenvalues --- 0.19214 0.19491 0.20910 0.22051 0.22248 Eigenvalues --- 0.22833 0.22899 0.23118 0.23638 0.24057 Eigenvalues --- 0.24300 0.24670 0.24960 0.25004 0.25068 Eigenvalues --- 0.25264 0.25742 0.25864 0.26501 0.26524 Eigenvalues --- 0.29572 0.30037 0.30529 0.31219 0.32517 Eigenvalues --- 0.33677 0.34159 0.34816 0.34941 0.34997 Eigenvalues --- 0.35050 0.35114 0.35353 0.35848 0.35950 Eigenvalues --- 0.35990 0.36003 0.36041 0.36068 0.36176 Eigenvalues --- 0.36415 0.36493 0.36638 0.37301 0.38595 Eigenvalues --- 0.39216 0.40314 0.41355 0.42418 0.42928 Eigenvalues --- 0.43190 0.43839 0.46100 0.46198 0.46932 Eigenvalues --- 0.47098 0.47361 0.47632 0.47989 0.48326 Eigenvalues --- 0.48848 0.49498 0.50659 0.52195 0.52802 Eigenvalues --- 0.53538 0.53820 0.54578 0.55834 0.60206 Eigenvalues --- 0.63650 0.67496 1.28913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.88156670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09816313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.772942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902623 8.103303 6.707139 2 9 0 -1.697554 11.031060 3.033310 3 9 0 2.321386 9.169083 -0.073990 4 8 0 1.177222 8.315215 4.492732 5 7 0 1.079575 11.286795 4.980645 6 7 0 2.365580 11.070342 5.324588 7 7 0 2.158115 13.025407 4.211695 8 7 0 -0.480595 7.326320 6.511782 9 7 0 3.577256 4.015125 12.028400 10 6 0 2.968199 12.140255 4.843201 11 6 0 0.976811 12.448668 4.315878 12 6 0 0.046916 10.313856 5.240960 13 6 0 0.063461 9.133612 4.239664 14 6 0 -1.258225 8.319399 4.395988 15 6 0 -1.262746 7.089746 3.487169 16 6 0 -1.428023 7.895494 5.824427 17 6 0 -2.170544 7.374883 8.072381 18 6 0 -0.877245 7.027819 7.795491 19 6 0 2.820834 4.525206 11.312924 20 6 0 0.069067 6.385242 8.712450 21 6 0 -0.209533 6.270325 10.078510 22 6 0 0.686242 5.659448 10.933965 23 6 0 1.889847 5.153184 10.432456 24 6 0 2.181533 5.265116 9.070322 25 6 0 1.275824 5.875738 8.223195 26 6 0 0.192924 9.629567 2.812041 27 6 0 1.221441 9.171289 1.995202 28 6 0 1.317946 9.627577 0.693817 29 6 0 0.424519 10.533181 0.153488 30 6 0 -0.603799 11.000355 0.960233 31 6 0 -0.697587 10.542468 2.259109 32 1 0 4.028964 12.289564 4.958836 33 1 0 0.036843 12.824715 3.947777 34 1 0 0.991242 7.853623 5.328408 35 1 0 -2.085157 8.975301 4.125423 36 1 0 -2.727355 7.232299 8.982129 37 1 0 -1.127875 6.671788 10.482422 38 1 0 0.464239 5.577299 11.987856 39 1 0 3.110944 4.872838 8.683913 40 1 0 1.495118 5.957158 7.169192 41 1 0 1.937589 8.464209 2.381893 42 1 0 0.535076 10.864569 -0.868056 43 1 0 -1.328207 11.713671 0.596311 44 1 0 -0.907552 10.831564 5.209653 45 1 0 0.199248 9.921155 6.243409 46 1 0 -0.412446 6.452167 3.721742 47 1 0 -2.178372 6.518441 3.627675 48 1 0 -1.197881 7.387575 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849843 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215455 4.784679 0.000000 5 N 5.382685 3.401464 5.619264 3.012952 0.000000 6 N 6.202317 4.664821 5.723756 3.113664 1.348688 7 N 7.487684 4.498020 5.767580 4.819444 2.185704 8 N 2.551095 5.225501 7.390485 2.793355 4.523701 9 N 9.328335 12.568158 13.213944 9.002067 10.430074 10 C 7.364631 5.125940 5.781435 4.238084 2.077062 11 C 6.296851 3.287373 5.642207 4.142086 1.342544 12 C 3.966864 2.903666 5.893421 2.414954 1.442483 13 C 3.993448 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789325 2.437372 3.822639 15 C 3.752959 3.991116 5.463652 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955820 4.301271 17 C 1.711847 6.243684 9.474173 4.990556 5.951903 18 C 2.538372 6.275127 8.760421 4.097126 5.467301 19 C 8.171536 11.458359 12.307594 7.973748 9.425966 20 C 3.975418 7.547000 9.488111 4.770621 6.242813 21 C 4.688143 8.632129 10.857330 6.107829 7.267393 22 C 6.059574 9.846677 11.669032 6.984528 8.201449 23 C 6.748997 10.107732 11.256069 6.766579 8.246210 24 C 6.283994 9.205376 9.943790 5.591608 7.362091 25 C 4.971910 7.896406 8.987914 4.458376 6.311274 26 C 5.204198 2.363694 3.615463 2.349699 2.869738 27 C 6.352232 3.613441 2.343382 2.640544 3.661743 28 C 7.503110 4.066477 1.344111 4.021673 4.602903 29 C 7.741094 3.611711 2.347469 4.931022 4.929349 30 C 6.834064 2.344118 3.602760 4.781272 4.368009 31 C 5.531426 1.355745 4.055088 3.669419 3.334529 32 H 8.284216 6.171263 6.162999 4.913769 3.115271 33 H 6.208564 2.657363 5.895539 4.683271 2.125865 34 H 4.138288 4.753232 5.717134 0.972631 3.451871 35 H 2.844976 2.359892 6.090176 3.348693 4.011226 36 H 2.442324 7.132988 10.547711 6.047571 6.851535 37 H 4.410411 8.649685 11.382958 6.625007 7.512701 38 H 6.752956 10.705174 12.721558 8.011330 9.059690 39 H 7.106794 9.642337 9.786827 5.758058 7.679811 40 H 4.915238 7.283074 7.966358 3.581191 5.776456 41 H 6.501204 4.497481 2.583701 2.248555 3.931500 42 H 8.765041 4.498112 2.587686 5.970729 5.889147 43 H 7.270197 2.557605 4.499306 5.745326 5.020161 44 H 3.696780 2.323869 6.411455 3.345485 2.051427 45 H 3.625084 3.890306 6.706609 2.569114 2.057795 46 H 4.223722 4.805383 5.409533 2.567570 5.213884 47 H 3.538281 4.576919 6.401254 3.903426 5.931437 48 H 4.648454 3.724792 4.678698 3.272051 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688257 0.000000 9 N 9.807412 12.012494 7.606788 0.000000 10 C 1.318938 1.355924 6.152423 10.863506 0.000000 11 C 2.201354 1.318696 5.760597 11.720492 2.082982 12 C 2.440382 3.587346 3.289168 9.909926 3.468117 13 C 3.198084 4.419777 2.953781 9.960425 4.223939 14 C 4.643485 5.818235 2.463229 10.008114 5.715033 15 C 5.690870 6.889071 3.133052 10.287445 6.726616 16 C 4.972013 6.463535 1.301552 8.865628 6.189310 17 C 6.463993 8.097567 2.300816 7.744369 7.716414 18 C 5.741365 7.617616 1.376351 6.843714 7.045598 19 C 8.882918 11.095949 6.465032 1.159422 9.993398 20 C 6.221072 8.289312 2.455748 5.377765 7.516397 21 C 7.229878 9.255075 3.729631 4.819519 8.483072 22 C 7.972644 10.080311 4.867820 3.501363 9.181807 23 C 7.831309 10.037018 5.070819 2.586418 9.012312 24 C 6.911226 9.155813 4.228666 3.501534 8.108941 25 C 6.047594 8.245504 2.849233 4.820586 7.316602 26 C 3.620658 4.165661 4.409837 11.310036 4.258088 27 C 4.000034 4.543613 5.167237 11.523929 4.469566 28 C 4.962171 4.962519 6.509935 12.848223 5.123892 29 C 5.549463 5.068095 7.178517 13.908211 5.571930 30 C 5.279177 4.722394 6.658334 13.739686 5.397776 31 C 4.365639 4.258240 5.336283 12.502780 4.761139 32 H 2.094546 2.144705 6.883425 10.892617 1.077444 33 H 3.224353 2.147027 6.088860 12.467552 3.140560 34 H 3.498014 5.418117 1.960797 8.143182 4.745419 35 H 5.063226 5.866528 3.314886 10.914362 6.005709 36 H 7.351610 8.954605 3.340567 7.705718 8.582429 37 H 7.625927 9.512530 4.075950 5.620157 8.859050 38 H 8.842384 10.900101 5.825733 3.483232 10.019396 39 H 7.088701 9.347352 4.861777 3.484065 8.221118 40 H 5.504991 7.690676 2.492035 5.631934 6.768374 41 H 3.954056 4.919485 4.919186 10.748858 4.542412 42 H 6.460799 5.753898 8.246987 14.916042 6.337659 43 H 6.034446 5.190962 7.413508 14.629553 6.056167 44 H 3.283842 3.899638 3.763585 10.633562 4.107116 45 H 2.618751 4.195402 2.695808 8.930747 3.814718 46 H 5.622640 7.074978 2.924571 9.531917 6.711242 47 H 6.651828 7.841352 3.442847 10.486469 7.718127 48 H 5.879558 6.795511 4.132767 11.228116 6.760843 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439421 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892119 2.503783 1.499654 2.477765 17 C 7.054109 4.644527 4.772172 3.903883 4.682902 18 C 6.703047 4.263536 4.238301 3.656493 4.325978 19 C 10.730346 8.835827 8.880964 8.881364 9.192113 20 C 7.544467 5.242684 5.249703 4.912689 5.438163 21 C 8.531545 6.310134 6.508845 6.131029 6.725064 22 C 9.485621 7.381230 7.567783 7.321300 7.829372 23 C 9.564008 7.548547 7.584865 7.508277 7.869316 24 C 8.698248 6.686582 6.541158 6.558199 6.809107 25 C 7.652447 5.486422 5.286973 5.200038 5.508910 26 C 3.289884 2.527690 1.516852 2.516200 3.004241 27 C 4.023257 3.635920 2.525856 3.555030 3.567909 28 C 4.603722 4.771059 3.793516 4.696175 4.572021 29 C 4.615150 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702391 31 C 3.266115 3.081880 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118833 6.635765 7.563471 33 H 1.077242 2.824330 3.702722 4.709137 5.898386 34 H 4.705302 2.636692 1.919509 2.479205 3.009009 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918664 5.584704 5.821909 4.936883 5.688584 37 H 8.707946 6.489817 6.815563 6.306845 7.009026 38 H 10.312016 8.254073 8.534779 8.253632 8.805206 39 H 9.001525 7.130698 6.869694 7.025291 7.144928 40 H 7.109835 4.979577 4.552103 4.566371 4.737707 41 H 4.532031 3.894881 2.722456 3.780314 3.654166 42 H 5.438536 6.153183 5.413634 6.115879 6.037337 43 H 4.437174 5.042144 4.676266 5.095442 5.453625 44 H 2.639068 1.086283 2.183297 2.663831 4.134527 45 H 3.272354 1.087347 2.157234 2.846545 4.213213 46 H 6.183935 4.175126 2.772161 2.157894 1.088367 47 H 6.752510 4.686126 3.498495 2.163429 1.088348 48 H 5.818473 4.236237 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195447 4.257304 1.426996 2.791349 24 C 5.521198 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257945 6.734672 27 C 4.828071 7.187819 6.530107 10.533950 7.362842 28 C 6.071541 8.466841 7.874730 11.876797 8.739045 29 C 6.522948 8.911682 8.507783 12.898493 9.517751 30 C 5.829226 8.135194 7.910535 12.682030 9.047037 31 C 4.500166 6.782132 6.560225 11.426211 7.714654 32 H 7.059447 8.501890 7.733269 10.105408 8.039366 33 H 5.474017 7.182310 7.017440 11.440186 8.010615 34 H 2.469945 4.213724 3.203076 7.088032 3.802406 35 H 2.117646 4.259942 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718418 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157543 5.876080 4.619404 2.667717 3.397234 40 H 3.756367 4.032713 2.677065 4.580232 2.144417 41 H 4.847867 7.102467 6.268457 9.800979 6.920219 42 H 7.580137 9.971444 9.579788 13.920794 10.586200 43 H 6.474691 8.684828 8.601673 13.554865 9.808988 44 H 3.044559 4.662511 4.599561 9.535247 5.743967 45 H 2.631892 3.929956 3.455313 7.854232 4.314602 46 H 2.745155 4.782298 4.140392 8.473094 5.014330 47 H 2.699078 4.526475 4.395804 9.382330 5.560906 48 H 3.427888 5.713597 5.374939 10.150517 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015488 9.053776 8.999349 7.884737 6.674166 27 C 8.706500 9.618781 9.369055 8.138629 7.046382 28 C 10.083491 11.000260 10.732584 9.483812 8.412467 29 C 10.820353 11.833869 11.693962 10.504739 9.356103 30 C 10.279670 11.387046 11.407484 10.316229 9.085444 31 C 8.923700 10.050472 10.126342 9.084734 7.825793 32 H 8.967003 9.530708 9.244688 8.346268 7.705386 33 H 8.978119 10.028439 10.214552 9.380176 8.252427 34 H 5.148996 6.027412 5.843900 4.703092 3.517499 35 H 6.802508 8.064228 8.377823 7.511468 6.139644 36 H 2.909790 4.235112 5.267326 5.289118 4.294378 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086830 8.704984 7.418139 6.423311 42 H 11.894908 12.899761 12.734084 11.525452 10.396537 43 H 10.990612 12.148198 12.253392 11.212092 9.951472 44 H 6.708048 7.877735 8.206529 7.445304 6.197482 45 H 5.310712 6.356148 6.568088 5.796515 4.630763 46 H 6.362605 7.338370 7.212600 6.061776 4.842066 47 H 6.749161 7.894667 8.044836 7.085338 5.784751 48 H 7.780638 8.868282 8.852728 7.736750 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138046 5.137017 5.711932 6.258456 6.254069 33 H 3.394588 4.308520 4.738266 4.449500 3.558669 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234978 8.256502 9.528795 9.938564 9.113646 37 H 8.326327 9.154218 10.513588 11.135851 10.472976 38 H 10.034444 10.646278 12.028669 12.830223 12.335262 39 H 8.100629 8.172255 9.469108 10.584163 10.535701 40 H 5.845260 6.097189 7.445391 8.444304 8.269853 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176408 5.237199 4.263604 45 H 3.443741 4.433333 5.668831 6.124742 5.451743 46 H 3.360044 3.611669 4.716547 5.485219 5.324337 47 H 3.995924 4.610998 5.522544 5.912965 5.448126 48 H 2.664141 3.038842 3.795239 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716743 0.000000 33 H 2.932514 4.152789 0.000000 34 H 4.416178 5.389054 5.246788 0.000000 35 H 2.804369 7.004383 4.399139 3.488491 0.000000 36 H 7.763773 9.349367 8.016271 5.250113 5.199814 37 H 9.098911 9.416071 9.050783 5.696600 6.828910 38 H 10.984136 10.352240 10.832847 7.057451 8.936649 39 H 9.376977 8.350256 9.752611 4.963630 8.038004 40 H 7.066961 7.169757 7.724469 2.690531 5.584988 41 H 3.358331 5.064368 5.007877 3.154416 4.414023 42 H 3.376739 6.941940 5.223279 6.904350 5.947250 43 H 2.129389 6.932716 3.785512 6.532424 4.530593 44 H 2.972098 5.153431 2.541036 3.533788 2.451126 45 H 4.130979 4.682543 3.704992 2.395657 3.255613 46 H 4.353293 7.438529 6.392364 2.552605 3.054035 47 H 4.500943 8.579561 6.691691 3.836882 2.508506 48 H 3.199557 7.594923 5.775275 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263490 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304104 4.943526 4.291545 0.000000 40 H 4.768858 4.285824 4.942320 2.465973 0.000000 41 H 8.175721 8.844683 10.138024 7.347800 5.422114 42 H 10.993770 12.213852 13.900888 11.566159 9.465818 43 H 9.610528 11.099366 13.062741 11.485310 9.182123 44 H 5.522497 6.719701 8.685226 7.982807 5.776890 45 H 4.826545 5.503533 7.206800 6.318190 4.271958 46 H 5.799921 6.801976 8.358385 6.287423 3.970988 47 H 5.429656 6.936471 8.818263 7.500028 5.133412 48 H 6.718191 8.072326 9.856942 7.990549 5.625194 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371375 6.436873 6.187921 4.651680 4.332073 47 H 4.720076 6.816393 6.074731 4.766620 4.906486 48 H 3.315713 5.103960 4.705252 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631186048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232661229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000138 0.000005730 0.000002277 2 9 0.000002957 0.000004327 0.000002013 3 9 -0.000002779 -0.000002505 -0.000001316 4 8 -0.000000954 -0.000001315 -0.000000746 5 7 0.000004954 -0.000001264 0.000000109 6 7 0.000004625 -0.000003789 -0.000000972 7 7 0.000007605 -0.000003077 -0.000000323 8 7 -0.000001462 0.000001299 0.000000273 9 7 -0.000003675 -0.000007519 -0.000003361 10 6 0.000006232 -0.000004762 -0.000001095 11 6 0.000006474 -0.000001082 0.000000437 12 6 0.000003214 0.000000630 0.000000632 13 6 0.000000079 0.000000657 0.000000316 14 6 -0.000001093 0.000003301 0.000001097 15 6 -0.000004150 0.000003433 0.000000832 16 6 -0.000000916 0.000003240 0.000001189 17 6 -0.000000338 0.000004106 0.000001556 18 6 -0.000001076 0.000001781 0.000000555 19 6 -0.000003216 -0.000005942 -0.000002694 20 6 -0.000001624 -0.000000257 -0.000000274 21 6 -0.000000914 0.000000007 -0.000000098 22 6 -0.000001430 -0.000001886 -0.000000869 23 6 -0.000002639 -0.000004055 -0.000001881 24 6 -0.000003419 -0.000004259 -0.000002052 25 6 -0.000002968 -0.000002339 -0.000001305 26 6 0.000000188 0.000000823 0.000000378 27 6 -0.000001277 -0.000000911 -0.000000503 28 6 -0.000001418 -0.000000768 -0.000000440 29 6 -0.000000067 0.000000997 0.000000370 30 6 0.000001336 0.000002783 0.000001243 31 6 0.000001356 0.000002721 0.000001193 32 1 0.000006671 -0.000006813 -0.000001857 33 1 0.000006921 0.000000951 0.000001174 34 1 -0.000001403 -0.000001266 -0.000000552 35 1 -0.000000107 0.000004820 0.000001850 36 1 0.000000133 0.000004969 0.000001922 37 1 0.000000198 0.000001572 0.000000645 38 1 -0.000000787 -0.000001702 -0.000000730 39 1 -0.000004483 -0.000005898 -0.000002832 40 1 -0.000003543 -0.000002544 -0.000001411 41 1 -0.000002356 -0.000002321 -0.000001183 42 1 -0.000000219 0.000001039 0.000000364 43 1 0.000002452 0.000004184 0.000001918 44 1 0.000004117 0.000002396 0.000001412 45 1 0.000003170 0.000000082 0.000000418 46 1 -0.000005110 0.000001774 0.000000091 47 1 -0.000005071 0.000005114 0.000001382 48 1 -0.000004323 0.000003538 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007605 RMS 0.000002833 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 0.000000034 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= 5.68D-11 DEPred=-1.77D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00174 0.00232 0.00313 0.00355 0.00691 Eigenvalues --- 0.00845 0.01137 0.01366 0.01687 0.01759 Eigenvalues --- 0.01828 0.01896 0.01950 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02307 0.02313 0.02319 0.02335 0.02557 Eigenvalues --- 0.02614 0.02689 0.03849 0.04728 0.04831 Eigenvalues --- 0.04967 0.05127 0.05380 0.05463 0.05590 Eigenvalues --- 0.05697 0.05953 0.05981 0.06562 0.06989 Eigenvalues --- 0.07579 0.08334 0.08477 0.09607 0.12768 Eigenvalues --- 0.14803 0.15562 0.15876 0.15899 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16026 0.16085 0.16172 0.16512 0.17152 Eigenvalues --- 0.19218 0.19500 0.20924 0.22050 0.22240 Eigenvalues --- 0.22855 0.22895 0.23126 0.23638 0.24052 Eigenvalues --- 0.24294 0.24667 0.24960 0.25005 0.25061 Eigenvalues --- 0.25260 0.25735 0.25871 0.26509 0.26543 Eigenvalues --- 0.29609 0.30037 0.30539 0.31239 0.32530 Eigenvalues --- 0.33692 0.34144 0.34824 0.34946 0.34999 Eigenvalues --- 0.35053 0.35114 0.35359 0.35850 0.35951 Eigenvalues --- 0.35990 0.36002 0.36040 0.36070 0.36180 Eigenvalues --- 0.36414 0.36494 0.36638 0.37303 0.38584 Eigenvalues --- 0.39238 0.40320 0.41361 0.42415 0.42931 Eigenvalues --- 0.43218 0.43854 0.46099 0.46197 0.46944 Eigenvalues --- 0.47114 0.47363 0.47634 0.47990 0.48331 Eigenvalues --- 0.48846 0.49528 0.50677 0.52194 0.52803 Eigenvalues --- 0.53573 0.53829 0.54592 0.55819 0.60203 Eigenvalues --- 0.63648 0.67447 1.28938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.00857241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73980821D-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 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.042801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902640 8.103266 6.707127 2 9 0 -1.697536 11.031080 3.033332 3 9 0 2.321361 9.169071 -0.074005 4 8 0 1.177216 8.315191 4.492719 5 7 0 1.079600 11.286778 4.980637 6 7 0 2.365613 11.070307 5.324537 7 7 0 2.158132 13.025396 4.211689 8 7 0 -0.480596 7.326329 6.511787 9 7 0 3.577266 4.015180 12.028426 10 6 0 2.968227 12.140224 4.843153 11 6 0 0.976826 12.448666 4.315897 12 6 0 0.046940 10.313844 5.240964 13 6 0 0.063463 9.133603 4.239663 14 6 0 -1.258231 8.319405 4.395991 15 6 0 -1.262772 7.089758 3.487164 16 6 0 -1.428027 7.895493 5.824427 17 6 0 -2.170562 7.374845 8.072369 18 6 0 -0.877254 7.027807 7.795489 19 6 0 2.820842 4.525247 11.312945 20 6 0 0.069062 6.385241 8.712453 21 6 0 -0.209570 6.270268 10.078502 22 6 0 0.686208 5.659404 10.933962 23 6 0 1.889850 5.153210 10.432471 24 6 0 2.181568 5.265198 9.070348 25 6 0 1.275854 5.875805 8.223215 26 6 0 0.192923 9.629564 2.812042 27 6 0 1.221430 9.171278 1.995194 28 6 0 1.317933 9.627573 0.693811 29 6 0 0.424514 10.533192 0.153492 30 6 0 -0.603794 11.000374 0.960247 31 6 0 -0.697580 10.542480 2.259121 32 1 0 4.028997 12.289520 4.958758 33 1 0 0.036851 12.824729 3.947832 34 1 0 0.991238 7.853604 5.328399 35 1 0 -2.085157 8.975319 4.125434 36 1 0 -2.727380 7.232246 8.982110 37 1 0 -1.127943 6.671674 10.482402 38 1 0 0.464179 5.577212 11.987844 39 1 0 3.111007 4.872974 8.683951 40 1 0 1.495175 5.957266 7.169221 41 1 0 1.937570 8.464186 2.381876 42 1 0 0.535068 10.864585 -0.868049 43 1 0 -1.328194 11.713701 0.596334 44 1 0 -0.907525 10.831558 5.209671 45 1 0 0.199282 9.921138 6.243410 46 1 0 -0.412476 6.452169 3.721725 47 1 0 -2.178403 6.518462 3.627674 48 1 0 -1.197914 7.387593 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849860 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646907 4.215455 4.784678 0.000000 5 N 5.382727 3.401450 5.619259 3.012960 0.000000 6 N 6.202369 4.664798 5.723715 3.113659 1.348688 7 N 7.487723 4.497999 5.767587 4.819461 2.185705 8 N 2.551095 5.225493 7.390488 2.793354 4.523692 9 N 9.328336 12.568139 13.213960 9.002068 10.430044 10 C 7.364680 5.125914 5.781404 4.238089 2.077062 11 C 6.296883 3.287360 5.642230 4.142105 1.342544 12 C 3.966902 2.903664 5.893420 2.414955 1.442483 13 C 3.993463 2.856006 4.868993 1.405091 2.493540 14 C 2.844670 3.066433 5.789324 2.437370 3.822639 15 C 3.752936 3.991115 5.463651 2.909703 5.033106 16 C 1.731130 4.206513 7.104324 2.955822 4.301278 17 C 1.711847 6.243693 9.474177 4.990567 5.951939 18 C 2.538372 6.275125 8.760427 4.097132 5.467312 19 C 8.171537 11.458342 12.307608 7.973748 9.425940 20 C 3.975418 7.546993 9.488119 4.770625 6.242812 21 C 4.688142 8.632137 10.857351 6.107852 7.267431 22 C 6.059573 9.846679 11.669054 6.984547 8.201474 23 C 6.748998 10.107717 11.256082 6.766581 8.246190 24 C 6.283997 9.205347 9.943790 5.591590 7.362031 25 C 4.971913 7.896379 8.987911 4.458356 6.311217 26 C 5.204209 2.363694 3.615463 2.349699 2.869732 27 C 6.352237 3.613440 2.343382 2.640544 3.661739 28 C 7.503114 4.066477 1.344111 4.021672 4.602895 29 C 7.741099 3.611712 2.347469 4.931022 4.929337 30 C 6.834073 2.344119 3.602761 4.781272 4.367995 31 C 5.531439 1.355745 4.055088 3.669419 3.334516 32 H 8.284269 6.171233 6.162948 4.913770 3.115271 33 H 6.208586 2.657364 5.895592 4.683297 2.125866 34 H 4.138298 4.753230 5.717136 0.972631 3.451874 35 H 2.844977 2.359892 6.090175 3.348693 4.011222 36 H 2.442322 7.132999 10.547715 6.047584 6.851577 37 H 4.410409 8.649711 11.382988 6.625044 7.512779 38 H 6.752954 10.705185 12.721587 8.011357 9.059737 39 H 7.106798 9.642295 9.786817 5.758024 7.679716 40 H 4.915244 7.283033 7.966341 3.581141 5.776357 41 H 6.501208 4.497481 2.583700 2.248555 3.931501 42 H 8.765045 4.498112 2.587686 5.970729 5.889134 43 H 7.270208 2.557605 4.499306 5.745326 5.020145 44 H 3.696815 2.323871 6.411459 3.345485 2.051426 45 H 3.625136 3.890307 6.706606 2.569113 2.057797 46 H 4.223702 4.805381 5.409528 2.567568 5.213885 47 H 3.538242 4.576921 6.401253 3.903424 5.931437 48 H 4.648432 3.724790 4.678699 3.272053 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688251 0.000000 9 N 9.807398 12.012465 7.606791 0.000000 10 C 1.318938 1.355924 6.152423 10.863490 0.000000 11 C 2.201354 1.318697 5.760586 11.720455 2.082982 12 C 2.440383 3.587347 3.289154 9.909895 3.468117 13 C 3.198073 4.419782 2.953776 9.960417 4.223934 14 C 4.643480 5.818234 2.463232 10.008120 5.715029 15 C 5.690861 6.889073 3.133067 10.287476 6.726609 16 C 4.972026 6.463541 1.301552 8.865630 6.189320 17 C 6.464047 8.097602 2.300816 7.744370 7.716464 18 C 5.741393 7.617628 1.376351 6.843715 7.045624 19 C 8.882909 11.095925 6.465034 1.159422 9.993388 20 C 6.221090 8.289315 2.455749 5.377766 7.516413 21 C 7.229946 9.255121 3.729635 4.819519 8.483139 22 C 7.972698 10.080344 4.867823 3.501363 9.181862 23 C 7.831307 10.037002 5.070821 2.586418 9.012310 24 C 6.911170 9.155752 4.228666 3.501534 8.108884 25 C 6.047541 8.245447 2.849232 4.820587 7.316549 26 C 3.620629 4.165661 4.409834 11.310033 4.258067 27 C 3.999999 4.543621 5.167238 11.523935 4.469543 28 C 4.962130 4.962520 6.509936 12.848231 5.123858 29 C 5.549420 5.068084 7.178517 13.908213 5.571889 30 C 5.279138 4.722375 6.658332 13.739679 5.397735 31 C 4.365607 4.258225 5.336279 12.502771 4.761107 32 H 2.094545 2.144705 6.883429 10.892611 1.077444 33 H 3.224353 2.147027 6.088845 12.467506 3.140560 34 H 3.498013 5.418128 1.960797 8.143182 4.745425 35 H 5.063218 5.866521 3.314885 10.914362 6.005700 36 H 7.351675 8.954648 3.340567 7.705720 8.582491 37 H 7.626039 9.512618 4.075956 5.620155 8.859163 38 H 8.842466 10.900161 5.825737 3.483232 10.019480 39 H 7.088597 9.347250 4.861776 3.484067 8.221012 40 H 5.504880 7.690576 2.492032 5.631934 6.768267 41 H 3.954028 4.919502 4.919189 10.748870 4.542399 42 H 6.460754 5.753885 8.246988 14.916045 6.337614 43 H 6.034408 5.190936 7.413505 14.629543 6.056124 44 H 3.283844 3.899634 3.763564 10.633522 4.107116 45 H 2.618761 4.195402 2.695793 8.930708 3.814724 46 H 5.622631 7.074984 2.924592 9.531959 6.711238 47 H 6.651821 7.841352 3.442863 10.486505 7.718122 48 H 5.879541 6.795512 4.132781 11.228150 6.760831 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696029 2.528880 1.560202 0.000000 15 C 5.866898 3.896908 2.549992 1.529058 0.000000 16 C 5.365665 2.892123 2.503785 1.499654 2.477765 17 C 7.054132 4.644553 4.772183 3.903882 4.682890 18 C 6.703050 4.263539 4.238305 3.656495 4.325983 19 C 10.730314 8.835798 8.880957 8.881369 9.192142 20 C 7.544458 5.242675 5.249703 4.912692 5.438177 21 C 8.531573 6.310156 6.508862 6.131035 6.725068 22 C 9.485637 7.381239 7.567794 7.321306 7.829383 23 C 9.563982 7.548523 7.584859 7.508282 7.869342 24 C 8.698185 6.686527 6.541136 6.558202 6.809145 25 C 7.652388 5.486368 5.286949 5.200040 5.508946 26 C 3.289896 2.527690 1.516852 2.516199 3.004240 27 C 4.023278 3.635920 2.525856 3.555029 3.567907 28 C 4.603740 4.771058 3.793516 4.696174 4.572020 29 C 4.615160 5.106177 4.334281 5.072600 5.081096 30 C 3.981996 4.383984 3.832053 4.406837 4.702391 31 C 3.266115 3.081878 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118825 6.635759 7.563461 33 H 1.077242 2.824330 3.702741 4.709143 5.898401 34 H 4.705312 2.636688 1.919508 2.479207 3.009015 35 H 4.634237 2.753524 2.157468 1.089601 2.153844 36 H 7.918694 5.584735 5.821922 4.936882 5.688569 37 H 8.708011 6.489870 6.815595 6.306853 7.009018 38 H 10.312054 8.254099 8.534800 8.253639 8.805210 39 H 9.001430 7.130620 6.869657 7.025292 7.144976 40 H 7.109740 4.979490 4.552057 4.566371 4.737758 41 H 4.532057 3.894882 2.722456 3.780313 3.654163 42 H 5.438545 6.153181 5.413634 6.115879 6.037336 43 H 4.437167 5.042142 4.676266 5.095443 5.453626 44 H 2.639062 1.086283 2.183297 2.663829 4.134526 45 H 3.272350 1.087347 2.157235 2.846550 4.213218 46 H 6.183945 4.175127 2.772159 2.157894 1.088367 47 H 6.752514 4.686127 3.498494 2.163429 1.088349 48 H 5.818480 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218345 0.000000 21 C 4.714143 3.014987 2.496360 3.708415 1.398908 22 C 5.964682 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195449 4.257306 1.426996 2.791350 24 C 5.521199 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.192000 5.722689 10.257942 6.734673 27 C 4.828072 7.187825 6.530112 10.533955 7.362848 28 C 6.071542 8.466846 7.874735 11.876804 8.739051 29 C 6.522949 8.911687 8.507786 12.898495 9.517754 30 C 5.829227 8.135201 7.910537 12.682025 9.047037 31 C 4.500167 6.782141 6.560227 11.426202 7.714652 32 H 7.059459 8.501949 7.733302 10.105408 8.039392 33 H 5.474016 7.182320 7.017433 11.440144 8.010597 34 H 2.469948 4.213735 3.203083 7.088032 3.802410 35 H 2.117645 4.259942 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825403 2.718412 2.721981 4.570542 2.155825 38 H 6.851465 5.050177 4.634599 2.667579 3.396648 39 H 6.157543 5.876084 4.619404 2.667718 3.397234 40 H 3.756368 4.032720 2.677067 4.580232 2.144418 41 H 4.847867 7.102473 6.268463 9.800990 6.920227 42 H 7.580138 9.971449 9.579792 13.920797 10.586204 43 H 6.474693 8.684835 8.601674 13.554857 9.808986 44 H 3.044557 4.662528 4.599554 9.535210 5.743948 45 H 2.631904 3.929994 3.455321 7.854197 4.314591 46 H 2.745157 4.782290 4.140402 8.473133 5.014352 47 H 2.699075 4.526452 4.395805 9.382363 5.560919 48 H 3.427887 5.713586 5.374944 10.150548 6.475035 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015505 9.053789 8.999347 7.884720 6.674148 27 C 8.706520 9.618799 9.369061 8.138621 7.046372 28 C 10.083510 11.000278 10.732591 9.483805 8.412458 29 C 10.820369 11.833884 11.693965 10.504729 9.356092 30 C 10.279683 11.387056 11.407480 10.316212 9.085427 31 C 8.923713 10.050480 10.126335 9.084713 7.825772 32 H 8.967086 9.530778 9.244696 8.346213 7.705337 33 H 8.978129 10.028438 10.214517 9.380113 8.252368 34 H 5.149017 6.027429 5.843901 4.703076 3.517479 35 H 6.802510 8.064230 8.377822 7.511466 6.139641 36 H 2.909784 4.235108 5.267329 5.289124 4.294385 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286226 9.086853 8.704994 7.418135 6.423304 42 H 11.894924 12.899776 12.734088 11.525444 10.396527 43 H 10.990623 12.148205 12.253385 11.212072 9.951453 44 H 6.708057 7.877733 8.206497 7.445247 6.197426 45 H 5.310738 6.356159 6.568058 5.796449 4.630697 46 H 6.362615 7.338388 7.212635 6.061826 4.842114 47 H 6.749154 7.894670 8.044865 7.085388 5.784799 48 H 7.780644 8.868295 8.852755 7.736788 6.467243 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138017 5.136982 5.711882 6.258399 6.254017 33 H 3.394622 4.308565 4.738315 4.449544 3.558702 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234988 8.256509 9.528801 9.938570 9.113654 37 H 8.326358 9.154249 10.513618 11.135880 10.473004 38 H 10.034465 10.646305 12.028695 12.830245 12.335280 39 H 8.100598 8.172234 9.469090 10.584141 10.535672 40 H 5.845224 6.097160 7.445367 8.444279 8.269822 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899035 4.197838 5.176411 5.237203 4.263608 45 H 3.443740 4.433330 5.668828 6.124740 5.451742 46 H 3.360041 3.611663 4.716542 5.485215 5.324334 47 H 3.995924 4.610997 5.522544 5.912966 5.448128 48 H 2.664142 3.038843 3.795239 4.214881 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716705 0.000000 33 H 2.932540 4.152789 0.000000 34 H 4.416178 5.389059 5.246800 0.000000 35 H 2.804369 7.004372 4.399139 3.488492 0.000000 36 H 7.763782 9.349439 8.016283 5.250125 5.199813 37 H 9.098939 9.416202 9.050825 5.696634 6.828915 38 H 10.984153 10.352345 10.832863 7.057476 8.936651 39 H 9.376944 8.350146 9.752522 4.963599 8.037999 40 H 7.066925 7.169647 7.724384 2.690479 5.584985 41 H 3.358331 5.064342 5.007923 3.154418 4.414021 42 H 3.376739 6.941877 5.223323 6.904351 5.947250 43 H 2.129389 6.932663 3.785535 6.532424 4.530594 44 H 2.972101 5.153432 2.541026 3.533782 2.451124 45 H 4.130978 4.682551 3.704984 2.395650 3.255619 46 H 4.353291 7.438521 6.392382 2.552613 3.054035 47 H 4.500945 8.579552 6.691701 3.836887 2.508507 48 H 3.199557 7.594905 5.775296 3.652359 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263475 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304112 4.943526 4.291545 0.000000 40 H 4.768869 4.285825 4.942319 2.465971 0.000000 41 H 8.175728 8.844716 10.138054 7.347783 5.422088 42 H 10.993775 12.213880 13.900911 11.566140 9.465796 43 H 9.610536 11.099391 13.062757 11.485279 9.182092 44 H 5.522519 6.719741 8.685238 7.982729 5.776809 45 H 4.826590 5.503598 7.206829 6.318097 4.271855 46 H 5.799910 6.801973 8.358397 6.287486 3.971056 47 H 5.429627 6.936443 8.818256 7.500095 5.133485 48 H 6.718176 8.072321 9.856949 7.990597 5.625241 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246667 4.715721 0.000000 45 H 4.478371 7.181622 6.118491 1.767061 0.000000 46 H 3.371369 6.436869 6.187919 4.651678 4.332077 47 H 4.720074 6.816395 6.074734 4.766618 4.906493 48 H 3.315713 5.103961 4.705251 4.427657 4.777054 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630932772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232407948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000002 -0.000018 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000107 0.000005814 0.000002245 2 9 0.000002896 0.000004375 0.000002047 3 9 -0.000002828 -0.000002474 -0.000001301 4 8 -0.000001120 -0.000001411 -0.000000528 5 7 0.000004595 -0.000001325 0.000000118 6 7 0.000004752 -0.000003789 -0.000000839 7 7 0.000007425 -0.000003198 -0.000000299 8 7 -0.000001505 0.000001282 0.000000378 9 7 -0.000003657 -0.000007548 -0.000003376 10 6 0.000006360 -0.000004742 -0.000001128 11 6 0.000006594 -0.000000914 0.000000246 12 6 0.000003152 0.000000549 0.000000591 13 6 0.000000315 0.000000982 0.000000340 14 6 -0.000001097 0.000003221 0.000001132 15 6 -0.000004134 0.000003405 0.000000850 16 6 -0.000000986 0.000003153 0.000001124 17 6 -0.000000139 0.000004124 0.000001585 18 6 -0.000001136 0.000001678 0.000000553 19 6 -0.000003238 -0.000005950 -0.000002651 20 6 -0.000001680 -0.000000174 -0.000000315 21 6 -0.000000792 -0.000000044 -0.000000100 22 6 -0.000001389 -0.000001828 -0.000000923 23 6 -0.000002749 -0.000003984 -0.000001878 24 6 -0.000003564 -0.000004242 -0.000002138 25 6 -0.000002895 -0.000002419 -0.000001234 26 6 0.000000122 0.000000868 0.000000294 27 6 -0.000001324 -0.000000896 -0.000000458 28 6 -0.000001434 -0.000000743 -0.000000537 29 6 -0.000000073 0.000001005 0.000000390 30 6 0.000001372 0.000002725 0.000001283 31 6 0.000001553 0.000002555 0.000001121 32 1 0.000006687 -0.000006791 -0.000001824 33 1 0.000006998 0.000000882 0.000001195 34 1 -0.000001326 -0.000001138 -0.000000721 35 1 -0.000000133 0.000004819 0.000001869 36 1 0.000000153 0.000004930 0.000001959 37 1 0.000000171 0.000001663 0.000000666 38 1 -0.000000758 -0.000001682 -0.000000764 39 1 -0.000004482 -0.000005934 -0.000002831 40 1 -0.000003566 -0.000002574 -0.000001410 41 1 -0.000002345 -0.000002294 -0.000001159 42 1 -0.000000207 0.000001024 0.000000389 43 1 0.000002416 0.000004204 0.000001913 44 1 0.000004185 0.000002358 0.000001442 45 1 0.000003225 0.000000050 0.000000371 46 1 -0.000005148 0.000001797 0.000000076 47 1 -0.000005075 0.000005113 0.000001380 48 1 -0.000004298 0.000003517 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007548 RMS 0.000002834 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 0.000000043 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= -2.59D-11 DEPred=-2.04D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00232 0.00285 0.00350 0.00694 Eigenvalues --- 0.00841 0.01133 0.01359 0.01687 0.01757 Eigenvalues --- 0.01826 0.01892 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02240 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02293 Eigenvalues --- 0.02307 0.02313 0.02319 0.02335 0.02545 Eigenvalues --- 0.02610 0.02687 0.03831 0.04726 0.04831 Eigenvalues --- 0.04969 0.05128 0.05379 0.05459 0.05589 Eigenvalues --- 0.05697 0.05934 0.05981 0.06553 0.06945 Eigenvalues --- 0.07569 0.08308 0.08471 0.09605 0.12753 Eigenvalues --- 0.14746 0.15542 0.15854 0.15899 0.15991 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16024 0.16083 0.16172 0.16491 0.17156 Eigenvalues --- 0.19216 0.19493 0.20911 0.22051 0.22246 Eigenvalues --- 0.22833 0.22898 0.23117 0.23638 0.24056 Eigenvalues --- 0.24298 0.24666 0.24960 0.25004 0.25069 Eigenvalues --- 0.25264 0.25740 0.25860 0.26501 0.26513 Eigenvalues --- 0.29565 0.30031 0.30527 0.31214 0.32514 Eigenvalues --- 0.33677 0.34153 0.34815 0.34940 0.34997 Eigenvalues --- 0.35049 0.35113 0.35352 0.35848 0.35950 Eigenvalues --- 0.35991 0.36003 0.36041 0.36067 0.36175 Eigenvalues --- 0.36414 0.36493 0.36641 0.37306 0.38587 Eigenvalues --- 0.39227 0.40321 0.41341 0.42422 0.42930 Eigenvalues --- 0.43186 0.43838 0.46099 0.46195 0.46929 Eigenvalues --- 0.47085 0.47360 0.47632 0.47990 0.48327 Eigenvalues --- 0.48848 0.49501 0.50664 0.52193 0.52786 Eigenvalues --- 0.53535 0.53817 0.54583 0.55834 0.60200 Eigenvalues --- 0.63641 0.67501 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.88128943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16866192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 0.00001 0.00001 -3.12104 D5 1.24438 -0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 -0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34686 -0.00000 0.00000 -0.00003 -0.00003 -1.34689 D15 2.79772 -0.00000 0.00000 -0.00003 -0.00003 2.79769 D16 0.75078 -0.00000 0.00000 -0.00003 -0.00003 0.75075 D17 1.70849 -0.00000 0.00000 -0.00003 -0.00003 1.70846 D18 -0.43012 -0.00000 0.00000 -0.00003 -0.00003 -0.43014 D19 -2.47705 -0.00000 0.00000 -0.00003 -0.00003 -2.47708 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13424 D26 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 -0.00001 -0.00001 -3.13867 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.13377 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000051 0.000004 NO Predicted change in Energy=-3.129835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902621 8.103307 6.707140 2 9 0 -1.697557 11.031057 3.033308 3 9 0 2.321389 9.169086 -0.073988 4 8 0 1.177223 8.315218 4.492734 5 7 0 1.079571 11.286797 4.980646 6 7 0 2.365575 11.070346 5.324596 7 7 0 2.158113 13.025408 4.211696 8 7 0 -0.480595 7.326319 6.511782 9 7 0 3.577254 4.015119 12.028396 10 6 0 2.968195 12.140258 4.843209 11 6 0 0.976809 12.448668 4.315876 12 6 0 0.046913 10.313857 5.240960 13 6 0 0.063460 9.133613 4.239664 14 6 0 -1.258225 8.319397 4.395987 15 6 0 -1.262742 7.089744 3.487169 16 6 0 -1.428022 7.895494 5.824426 17 6 0 -2.170541 7.374888 8.072383 18 6 0 -0.877244 7.027820 7.795491 19 6 0 2.820834 4.525201 11.312922 20 6 0 0.069068 6.385243 8.712450 21 6 0 -0.209527 6.270334 10.078512 22 6 0 0.686247 5.659455 10.933965 23 6 0 1.889847 5.153181 10.432455 24 6 0 2.181528 5.265104 9.070319 25 6 0 1.275820 5.875728 8.223192 26 6 0 0.192924 9.629567 2.812041 27 6 0 1.221443 9.171291 1.995203 28 6 0 1.317948 9.627578 0.693818 29 6 0 0.424520 10.533180 0.153487 30 6 0 -0.603800 11.000353 0.960232 31 6 0 -0.697589 10.542466 2.259108 32 1 0 4.028959 12.289569 4.958848 33 1 0 0.036842 12.824713 3.947769 34 1 0 0.991243 7.853625 5.328410 35 1 0 -2.085157 8.975299 4.125421 36 1 0 -2.727352 7.232305 8.982131 37 1 0 -1.127865 6.671806 10.482425 38 1 0 0.464248 5.577313 11.987858 39 1 0 3.110935 4.872818 8.683907 40 1 0 1.495110 5.957141 7.169188 41 1 0 1.937591 8.464213 2.381895 42 1 0 0.535076 10.864568 -0.868056 43 1 0 -1.328209 11.713667 0.596308 44 1 0 -0.907556 10.831565 5.209650 45 1 0 0.199243 9.921157 6.243409 46 1 0 -0.412441 6.452166 3.721744 47 1 0 -2.178368 6.518438 3.627674 48 1 0 -1.197876 7.387573 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849840 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646894 4.215456 4.784679 0.000000 5 N 5.382680 3.401466 5.619265 3.012951 0.000000 6 N 6.202309 4.664825 5.723762 3.113665 1.348688 7 N 7.487679 4.498024 5.767579 4.819441 2.185705 8 N 2.551095 5.225501 7.390485 2.793355 4.523702 9 N 9.328335 12.568160 13.213943 9.002067 10.430077 10 C 7.364625 5.125945 5.781439 4.238083 2.077062 11 C 6.296847 3.287375 5.642203 4.142083 1.342544 12 C 3.966859 2.903666 5.893421 2.414954 1.442483 13 C 3.993446 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789325 2.437372 3.822640 15 C 3.752962 3.991116 5.463653 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955820 4.301270 17 C 1.711847 6.243682 9.474172 4.990554 5.951899 18 C 2.538372 6.275127 8.760421 4.097125 5.467299 19 C 8.171536 11.458361 12.307592 7.973748 9.425969 20 C 3.975418 7.547000 9.488110 4.770620 6.242813 21 C 4.688143 8.632127 10.857327 6.107826 7.267386 22 C 6.059574 9.846676 11.669029 6.984525 8.201444 23 C 6.748997 10.107733 11.256067 6.766579 8.246211 24 C 6.283994 9.205380 9.943791 5.591610 7.362100 25 C 4.971910 7.896410 8.987915 4.458380 6.311282 26 C 5.204197 2.363694 3.615463 2.349699 2.869739 27 C 6.352231 3.613441 2.343382 2.640545 3.661743 28 C 7.503109 4.066477 1.344111 4.021673 4.602904 29 C 7.741093 3.611711 2.347469 4.931022 4.929350 30 C 6.834063 2.344118 3.602760 4.781272 4.368011 31 C 5.531425 1.355745 4.055088 3.669419 3.334531 32 H 8.284209 6.171268 6.163006 4.913769 3.115271 33 H 6.208562 2.657363 5.895531 4.683267 2.125865 34 H 4.138287 4.753232 5.717134 0.972631 3.451870 35 H 2.844976 2.359892 6.090176 3.348693 4.011227 36 H 2.442324 7.132987 10.547711 6.047569 6.851529 37 H 4.410411 8.649681 11.382953 6.625001 7.512689 38 H 6.752957 10.705171 12.721553 8.011325 9.059682 39 H 7.106794 9.642343 9.786829 5.758063 7.679824 40 H 4.915237 7.283080 7.966362 3.581199 5.776471 41 H 6.501204 4.497481 2.583701 2.248555 3.931499 42 H 8.765040 4.498112 2.587686 5.970729 5.889149 43 H 7.270196 2.557605 4.499306 5.745326 5.020164 44 H 3.696776 2.323869 6.411454 3.345485 2.051427 45 H 3.625077 3.890306 6.706610 2.569114 2.057795 46 H 4.223725 4.805383 5.409534 2.567571 5.213884 47 H 3.538286 4.576918 6.401254 3.903426 5.931437 48 H 4.648457 3.724791 4.678698 3.272051 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688257 0.000000 9 N 9.807413 12.012496 7.606788 0.000000 10 C 1.318938 1.355924 6.152422 10.863506 0.000000 11 C 2.201354 1.318696 5.760598 11.720497 2.082982 12 C 2.440382 3.587346 3.289170 9.909930 3.468117 13 C 3.198085 4.419776 2.953782 9.960426 4.223940 14 C 4.643486 5.818235 2.463229 10.008114 5.715034 15 C 5.690872 6.889071 3.133050 10.287441 6.726616 16 C 4.972011 6.463534 1.301552 8.865628 6.189308 17 C 6.463985 8.097563 2.300816 7.744369 7.716407 18 C 5.741360 7.617613 1.376351 6.843713 7.045594 19 C 8.882918 11.095951 6.465032 1.159422 9.993398 20 C 6.221069 8.289311 2.455747 5.377765 7.516393 21 C 7.229867 9.255067 3.729631 4.819519 8.483061 22 C 7.972635 10.080305 4.867819 3.501363 9.181798 23 C 7.831308 10.037019 5.070818 2.586418 9.012311 24 C 6.911233 9.155821 4.228666 3.501534 8.108948 25 C 6.047601 8.245511 2.849233 4.820586 7.316608 26 C 3.620662 4.165662 4.409837 11.310037 4.258092 27 C 4.000038 4.543612 5.167237 11.523928 4.469569 28 C 4.962177 4.962518 6.509935 12.848223 5.123897 29 C 5.549469 5.068097 7.178517 13.908211 5.571936 30 C 5.279182 4.722397 6.658334 13.739687 5.397782 31 C 4.365644 4.258243 5.336284 12.502781 4.761143 32 H 2.094546 2.144705 6.883424 10.892616 1.077444 33 H 3.224353 2.147027 6.088862 12.467558 3.140560 34 H 3.498013 5.418115 1.960798 8.143182 4.745417 35 H 5.063227 5.866530 3.314886 10.914362 6.005711 36 H 7.351601 8.954600 3.340567 7.705718 8.582420 37 H 7.625909 9.512516 4.075949 5.620157 8.859032 38 H 8.842370 10.900090 5.825732 3.483232 10.019381 39 H 7.088715 9.347366 4.861777 3.484065 8.221133 40 H 5.505006 7.690691 2.492035 5.631935 6.768389 41 H 3.954060 4.919482 4.919186 10.748857 4.542413 42 H 6.460806 5.753900 8.246987 14.916041 6.337665 43 H 6.034452 5.190967 7.413508 14.629554 6.056173 44 H 3.283841 3.899639 3.763588 10.633568 4.107116 45 H 2.618749 4.195402 2.695809 8.930752 3.814717 46 H 5.622641 7.074977 2.924568 9.531912 6.711243 47 H 6.651829 7.841352 3.442845 10.486464 7.718128 48 H 5.879560 6.795511 4.132765 11.228112 6.760845 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439420 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866891 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892118 2.503783 1.499654 2.477765 17 C 7.054106 4.644524 4.772170 3.903883 4.682904 18 C 6.703046 4.263536 4.238301 3.656493 4.325977 19 C 10.730350 8.835831 8.880965 8.881364 9.192109 20 C 7.544467 5.242685 5.249703 4.912689 5.438162 21 C 8.531540 6.310131 6.508842 6.131028 6.725064 22 C 9.485618 7.381228 7.567781 7.321299 7.829371 23 C 9.564011 7.548550 7.584865 7.508276 7.869313 24 C 8.698256 6.686589 6.541161 6.558199 6.809102 25 C 7.652455 5.486430 5.286977 5.200038 5.508906 26 C 3.289882 2.527690 1.516852 2.516200 3.004241 27 C 4.023254 3.635920 2.525856 3.555030 3.567909 28 C 4.603719 4.771059 3.793516 4.696175 4.572021 29 C 4.615149 5.106179 4.334281 5.072600 5.081097 30 C 3.981996 4.383987 3.832053 4.406837 4.702391 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118834 6.635765 7.563473 33 H 1.077242 2.824330 3.702719 4.709136 5.898384 34 H 4.705300 2.636693 1.919509 2.479205 3.009008 35 H 4.634243 2.753523 2.157469 1.089601 2.153845 36 H 7.918661 5.584700 5.821907 4.936884 5.688586 37 H 8.707935 6.489808 6.815557 6.306844 7.009028 38 H 10.312009 8.254069 8.534776 8.253631 8.805206 39 H 9.001538 7.130710 6.869699 7.025291 7.144921 40 H 7.109848 4.979590 4.552109 4.566371 4.737700 41 H 4.532027 3.894881 2.722456 3.780315 3.654166 42 H 5.438534 6.153183 5.413634 6.115879 6.037337 43 H 4.437175 5.042144 4.676266 5.095442 5.453625 44 H 2.639069 1.086283 2.183297 2.663832 4.134528 45 H 3.272355 1.087347 2.157234 2.846544 4.213212 46 H 6.183934 4.175126 2.772161 2.157894 1.088367 47 H 6.752510 4.686126 3.498495 2.163429 1.088348 48 H 5.818472 4.236237 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218343 0.000000 21 C 4.714140 3.014991 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195447 4.257304 1.426996 2.791348 24 C 5.521197 4.938377 3.753457 2.446515 2.417699 25 C 4.140567 3.761333 2.479098 3.709100 1.398295 26 C 3.835224 6.191990 5.722685 10.257945 6.734672 27 C 4.828071 7.187818 6.530107 10.533949 7.362842 28 C 6.071541 8.466840 7.874730 11.876796 8.739044 29 C 6.522948 8.911681 8.507783 12.898493 9.517751 30 C 5.829226 8.135193 7.910535 12.682031 9.047037 31 C 4.500165 6.782131 6.560225 11.426212 7.714654 32 H 7.059445 8.501882 7.733264 10.105406 8.039361 33 H 5.474017 7.182310 7.017441 11.440191 8.010618 34 H 2.469945 4.213723 3.203075 7.088032 3.802405 35 H 2.117646 4.259942 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718419 2.721980 4.570543 2.155825 38 H 6.851462 5.050182 4.634599 2.667579 3.396647 39 H 6.157543 5.876079 4.619403 2.667717 3.397234 40 H 3.756367 4.032712 2.677064 4.580232 2.144417 41 H 4.847867 7.102466 6.268456 9.800978 6.920218 42 H 7.580137 9.971443 9.579788 13.920793 10.586199 43 H 6.474691 8.684827 8.601672 13.554867 9.808988 44 H 3.044560 4.662509 4.599562 9.535253 5.743969 45 H 2.631891 3.929950 3.455312 7.854237 4.314603 46 H 2.745154 4.782299 4.140391 8.473089 5.014327 47 H 2.699078 4.526478 4.395804 9.382326 5.560905 48 H 3.427888 5.713598 5.374939 10.150514 6.475018 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015486 9.053773 8.999349 7.884740 6.674169 27 C 8.706498 9.618778 9.369054 8.138631 7.046384 28 C 10.083488 11.000257 10.732583 9.483813 8.412468 29 C 10.820350 11.833867 11.693962 10.504741 9.356105 30 C 10.279667 11.387044 11.407484 10.316232 9.085447 31 C 8.923698 10.050470 10.126342 9.084737 7.825796 32 H 8.966990 9.530696 9.244685 8.346274 7.705392 33 H 8.978117 10.028439 10.214557 9.380185 8.252436 34 H 5.148993 6.027409 5.843900 4.703095 3.517503 35 H 6.802507 8.064228 8.377823 7.511468 6.139644 36 H 2.909791 4.235112 5.267326 5.289117 4.294377 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383945 2.136442 1.079649 41 H 8.286201 9.086827 8.704982 7.418141 6.423312 42 H 11.894905 12.899758 12.734084 11.525454 10.396539 43 H 10.990610 12.148196 12.253393 11.212095 9.951475 44 H 6.708046 7.877735 8.206533 7.445313 6.197490 45 H 5.310707 6.356146 6.568092 5.796525 4.630772 46 H 6.362604 7.338368 7.212595 6.061769 4.842060 47 H 6.749163 7.894667 8.044833 7.085332 5.784745 48 H 7.780638 8.868281 8.852724 7.736745 6.467204 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138050 5.137022 5.711939 6.258464 6.254076 33 H 3.394583 4.308513 4.738259 4.449494 3.558665 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709740 3.938254 4.876730 4.949923 4.039021 36 H 7.234977 8.256501 9.528794 9.938563 9.113645 37 H 8.326322 9.154213 10.513583 11.135847 10.472972 38 H 10.034440 10.646275 12.028665 12.830219 12.335259 39 H 8.100633 8.172258 9.469111 10.584167 10.535706 40 H 5.845266 6.097193 7.445395 8.444309 8.269857 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899031 4.197834 5.176407 5.237198 4.263603 45 H 3.443741 4.433333 5.668831 6.124743 5.451744 46 H 3.360045 3.611670 4.716548 5.485219 5.324337 47 H 3.995924 4.610998 5.522544 5.912965 5.448125 48 H 2.664141 3.038842 3.795238 4.214881 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716749 0.000000 33 H 2.932510 4.152789 0.000000 34 H 4.416178 5.389053 5.246786 0.000000 35 H 2.804369 7.004385 4.399140 3.488491 0.000000 36 H 7.763771 9.349356 8.016271 5.250111 5.199815 37 H 9.098906 9.416051 9.050776 5.696595 6.828908 38 H 10.984133 10.352223 10.832843 7.057448 8.936648 39 H 9.376982 8.350271 9.752624 4.963634 8.038004 40 H 7.066966 7.169772 7.724482 2.690538 5.584989 41 H 3.358331 5.064371 5.007870 3.154416 4.414023 42 H 3.376739 6.941949 5.223273 6.904350 5.947250 43 H 2.129389 6.932724 3.785509 6.532424 4.530593 44 H 2.972097 5.153431 2.541037 3.533789 2.451127 45 H 4.130979 4.682542 3.704993 2.395658 3.255612 46 H 4.353293 7.438530 6.392362 2.552605 3.054035 47 H 4.500942 8.579562 6.691690 3.836882 2.508506 48 H 3.199557 7.594926 5.775272 3.652350 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263493 0.000000 38 H 4.686118 2.449299 0.000000 39 H 6.304103 4.943526 4.291545 0.000000 40 H 4.768857 4.285824 4.942320 2.465973 0.000000 41 H 8.175721 8.844678 10.138020 7.347803 5.422118 42 H 10.993769 12.213847 13.900885 11.566162 9.465822 43 H 9.610527 11.099361 13.062739 11.485315 9.182127 44 H 5.522494 6.719694 8.685223 7.982818 5.776902 45 H 4.826539 5.503522 7.206795 6.318204 4.271974 46 H 5.799923 6.801977 8.358384 6.287415 3.970979 47 H 5.429660 6.936476 8.818266 7.500019 5.133402 48 H 6.718193 8.072327 9.856942 7.990542 5.625187 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246662 4.715716 0.000000 45 H 4.478374 7.181626 6.118493 1.767061 0.000000 46 H 3.371377 6.436874 6.187921 4.651681 4.332072 47 H 4.720077 6.816393 6.074730 4.766621 4.906486 48 H 3.315713 5.103960 4.705251 4.427658 4.777048 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631255972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232731155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000000 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 4 cycles NFock= 4 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 0.000000140 0.000005714 0.000002280 2 9 0.000002965 0.000004330 0.000002009 3 9 -0.000002770 -0.000002510 -0.000001321 4 8 -0.000000897 -0.000001291 -0.000000778 5 7 0.000005026 -0.000001166 0.000000082 6 7 0.000004664 -0.000003847 -0.000000968 7 7 0.000007539 -0.000003079 -0.000000320 8 7 -0.000001468 0.000001307 0.000000252 9 7 -0.000003682 -0.000007517 -0.000003367 10 6 0.000006204 -0.000004776 -0.000001080 11 6 0.000006433 -0.000001104 0.000000419 12 6 0.000003209 0.000000621 0.000000641 13 6 0.000000010 0.000000607 0.000000305 14 6 -0.000001058 0.000003341 0.000001102 15 6 -0.000004167 0.000003434 0.000000831 16 6 -0.000000917 0.000003232 0.000001221 17 6 -0.000000359 0.000004107 0.000001548 18 6 -0.000001066 0.000001792 0.000000549 19 6 -0.000003200 -0.000005942 -0.000002679 20 6 -0.000001615 -0.000000267 -0.000000281 21 6 -0.000000928 0.000000008 -0.000000088 22 6 -0.000001449 -0.000001887 -0.000000862 23 6 -0.000002628 -0.000004064 -0.000001892 24 6 -0.000003409 -0.000004256 -0.000002056 25 6 -0.000002966 -0.000002332 -0.000001314 26 6 0.000000223 0.000000802 0.000000389 27 6 -0.000001266 -0.000000921 -0.000000498 28 6 -0.000001433 -0.000000763 -0.000000424 29 6 -0.000000045 0.000000988 0.000000357 30 6 0.000001327 0.000002795 0.000001241 31 6 0.000001309 0.000002752 0.000001194 32 1 0.000006688 -0.000006816 -0.000001855 33 1 0.000006946 0.000000962 0.000001190 34 1 -0.000001427 -0.000001289 -0.000000528 35 1 -0.000000104 0.000004819 0.000001847 36 1 0.000000127 0.000004979 0.000001926 37 1 0.000000200 0.000001557 0.000000645 38 1 -0.000000791 -0.000001705 -0.000000725 39 1 -0.000004483 -0.000005892 -0.000002832 40 1 -0.000003536 -0.000002543 -0.000001408 41 1 -0.000002364 -0.000002318 -0.000001186 42 1 -0.000000222 0.000001041 0.000000362 43 1 0.000002455 0.000004183 0.000001919 44 1 0.000004107 0.000002404 0.000001408 45 1 0.000003172 0.000000083 0.000000425 46 1 -0.000005101 0.000001773 0.000000094 47 1 -0.000005066 0.000005115 0.000001382 48 1 -0.000004325 0.000003537 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007539 RMS 0.000002833 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 0.000000046 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= 1.31D-10 DEPred=-3.13D-11 R=-4.20D+00 Trust test=-4.20D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00233 0.00317 0.00359 0.00690 Eigenvalues --- 0.00845 0.01139 0.01371 0.01687 0.01759 Eigenvalues --- 0.01828 0.01898 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02239 0.02241 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02308 0.02313 0.02319 0.02336 0.02558 Eigenvalues --- 0.02615 0.02690 0.03852 0.04729 0.04831 Eigenvalues --- 0.04968 0.05127 0.05380 0.05463 0.05590 Eigenvalues --- 0.05697 0.05955 0.05980 0.06562 0.06998 Eigenvalues --- 0.07582 0.08341 0.08480 0.09608 0.12770 Eigenvalues --- 0.14799 0.15564 0.15880 0.15901 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16027 0.16085 0.16172 0.16516 0.17157 Eigenvalues --- 0.19219 0.19501 0.20936 0.22050 0.22238 Eigenvalues --- 0.22856 0.22896 0.23126 0.23640 0.24052 Eigenvalues --- 0.24295 0.24667 0.24960 0.25006 0.25059 Eigenvalues --- 0.25261 0.25730 0.25871 0.26512 0.26541 Eigenvalues --- 0.29617 0.30034 0.30545 0.31242 0.32531 Eigenvalues --- 0.33689 0.34142 0.34827 0.34946 0.34999 Eigenvalues --- 0.35052 0.35114 0.35361 0.35850 0.35951 Eigenvalues --- 0.35990 0.36003 0.36040 0.36070 0.36181 Eigenvalues --- 0.36415 0.36494 0.36640 0.37305 0.38580 Eigenvalues --- 0.39249 0.40324 0.41355 0.42418 0.42931 Eigenvalues --- 0.43222 0.43850 0.46096 0.46196 0.46942 Eigenvalues --- 0.47117 0.47363 0.47636 0.47990 0.48332 Eigenvalues --- 0.48847 0.49534 0.50684 0.52196 0.52803 Eigenvalues --- 0.53584 0.53839 0.54592 0.55818 0.60204 Eigenvalues --- 0.63653 0.67445 1.28939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.36341894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51410 0.48590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 0.00000 2.49198 R13 2.45958 -0.00000 -0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 0.00000 2.05278 R20 2.05479 0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 -0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 0.00000 2.77038 R32 2.69663 0.00000 -0.00000 0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 -0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 -0.00000 0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 -0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60860 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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 0.000026 0.000004 NO Predicted change in Energy=-2.521978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902630 8.103288 6.707135 2 9 0 -1.697546 11.031069 3.033319 3 9 0 2.321375 9.169076 -0.073997 4 8 0 1.177219 8.315206 4.492727 5 7 0 1.079585 11.286789 4.980642 6 7 0 2.365594 11.070328 5.324569 7 7 0 2.158124 13.025401 4.211692 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577261 4.015147 12.028410 10 6 0 2.968211 12.140242 4.843183 11 6 0 0.976819 12.448666 4.315884 12 6 0 0.046926 10.313852 5.240962 13 6 0 0.063462 9.133609 4.239663 14 6 0 -1.258228 8.319402 4.395990 15 6 0 -1.262757 7.089751 3.487168 16 6 0 -1.428025 7.895495 5.824427 17 6 0 -2.170551 7.374868 8.072377 18 6 0 -0.877249 7.027814 7.795490 19 6 0 2.820838 4.525223 11.312932 20 6 0 0.069065 6.385242 8.712452 21 6 0 -0.209550 6.270298 10.078506 22 6 0 0.686227 5.659426 10.933963 23 6 0 1.889849 5.153195 10.432462 24 6 0 2.181549 5.265153 9.070333 25 6 0 1.275838 5.875769 8.223203 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221436 9.171284 1.995198 28 6 0 1.317940 9.627574 0.693814 29 6 0 0.424516 10.533184 0.153489 30 6 0 -0.603797 11.000362 0.960238 31 6 0 -0.697584 10.542473 2.259114 32 1 0 4.028978 12.289545 4.958807 33 1 0 0.036848 12.824720 3.947796 34 1 0 0.991240 7.853615 5.328404 35 1 0 -2.085157 8.975309 4.125428 36 1 0 -2.727365 7.232278 8.982122 37 1 0 -1.127906 6.671734 10.482413 38 1 0 0.464212 5.577257 11.987850 39 1 0 3.110973 4.872900 8.683929 40 1 0 1.495145 5.957209 7.169205 41 1 0 1.937580 8.464199 2.381886 42 1 0 0.535072 10.864574 -0.868054 43 1 0 -1.328202 11.713683 0.596319 44 1 0 -0.907541 10.831563 5.209660 45 1 0 0.199262 9.921149 6.243409 46 1 0 -0.412458 6.452169 3.721736 47 1 0 -2.178385 6.518450 3.627676 48 1 0 -1.197896 7.387583 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646900 4.215455 4.784679 0.000000 5 N 5.382703 3.401459 5.619263 3.012955 0.000000 6 N 6.202338 4.664813 5.723743 3.113662 1.348688 7 N 7.487701 4.498012 5.767583 4.819449 2.185704 8 N 2.551095 5.225498 7.390486 2.793355 4.523698 9 N 9.328336 12.568151 13.213950 9.002067 10.430061 10 C 7.364651 5.125931 5.781425 4.238086 2.077062 11 C 6.296865 3.287368 5.642215 4.142092 1.342544 12 C 3.966880 2.903665 5.893421 2.414954 1.442483 13 C 3.993454 2.856006 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752949 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301274 17 C 1.711847 6.243688 9.474174 4.990560 5.951918 18 C 2.538372 6.275127 8.760423 4.097129 5.467306 19 C 8.171537 11.458352 12.307599 7.973748 9.425956 20 C 3.975418 7.546998 9.488114 4.770623 6.242813 21 C 4.688143 8.632135 10.857339 6.107840 7.267412 22 C 6.059573 9.846680 11.669041 6.984537 8.201462 23 C 6.748997 10.107726 11.256073 6.766580 8.246202 24 C 6.283995 9.205364 9.943789 5.591599 7.362064 25 C 4.971911 7.896394 8.987911 4.458367 6.311248 26 C 5.204203 2.363694 3.615463 2.349699 2.869736 27 C 6.352234 3.613441 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021673 4.602901 29 C 7.741096 3.611712 2.347469 4.931022 4.929345 30 C 6.834068 2.344118 3.602760 4.781272 4.368004 31 C 5.531432 1.355745 4.055088 3.669419 3.334524 32 H 8.284237 6.171252 6.162982 4.913769 3.115271 33 H 6.208575 2.657363 5.895558 4.683280 2.125866 34 H 4.138292 4.753231 5.717135 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011224 36 H 2.442323 7.132994 10.547713 6.047576 6.851552 37 H 4.410410 8.649700 11.382972 6.625024 7.512738 38 H 6.752955 10.705181 12.721570 8.011342 9.059713 39 H 7.106796 9.642318 9.786820 5.758042 7.679768 40 H 4.915240 7.283055 7.966349 3.581167 5.776411 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889143 43 H 7.270202 2.557605 4.499306 5.745326 5.020156 44 H 3.696795 2.323870 6.411457 3.345485 2.051426 45 H 3.625106 3.890307 6.706608 2.569113 2.057796 46 H 4.223714 4.805382 5.409530 2.567569 5.213884 47 H 3.538264 4.576920 6.401253 3.903425 5.931437 48 H 4.648445 3.724791 4.678698 3.272053 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688254 0.000000 9 N 9.807405 12.012481 7.606789 0.000000 10 C 1.318938 1.355924 6.152423 10.863498 0.000000 11 C 2.201354 1.318697 5.760592 11.720478 2.082982 12 C 2.440383 3.587346 3.289163 9.909914 3.468117 13 C 3.198080 4.419778 2.953779 9.960422 4.223938 14 C 4.643483 5.818234 2.463230 10.008116 5.715031 15 C 5.690867 6.889071 3.133058 10.287457 6.726613 16 C 4.972018 6.463538 1.301552 8.865629 6.189314 17 C 6.464014 8.097582 2.300816 7.744370 7.716434 18 C 5.741376 7.617621 1.376351 6.843714 7.045609 19 C 8.882913 11.095938 6.465033 1.159422 9.993392 20 C 6.221079 8.289314 2.455748 5.377766 7.516403 21 C 7.229908 9.255097 3.729633 4.819519 8.483102 22 C 7.972668 10.080328 4.867821 3.501363 9.181831 23 C 7.831307 10.037011 5.070819 2.586418 9.012310 24 C 6.911199 9.155785 4.228666 3.501534 8.108914 25 C 6.047569 8.245477 2.849232 4.820586 7.316576 26 C 3.620648 4.165661 4.409836 11.310035 4.258081 27 C 4.000022 4.543616 5.167237 11.523931 4.469558 28 C 4.962158 4.962519 6.509935 12.848226 5.123881 29 C 5.549449 5.068091 7.178517 13.908211 5.571916 30 C 5.279163 4.722387 6.658333 13.739683 5.397762 31 C 4.365628 4.258235 5.336282 12.502776 4.761128 32 H 2.094545 2.144705 6.883427 10.892612 1.077444 33 H 3.224353 2.147027 6.088854 12.467534 3.140560 34 H 3.498014 5.418121 1.960797 8.143182 4.745421 35 H 5.063223 5.866525 3.314886 10.914362 6.005706 36 H 7.351636 8.954624 3.340567 7.705719 8.582454 37 H 7.625977 9.512572 4.075953 5.620156 8.859101 38 H 8.842420 10.900130 5.825735 3.483232 10.019434 39 H 7.088653 9.347304 4.861776 3.484066 8.221068 40 H 5.504939 7.690629 2.492033 5.631934 6.768323 41 H 3.954047 4.919491 4.919186 10.748862 4.542408 42 H 6.460784 5.753893 8.246988 14.916043 6.337643 43 H 6.034433 5.190953 7.413507 14.629549 6.056151 44 H 3.283843 3.899637 3.763577 10.633547 4.107116 45 H 2.618754 4.195402 2.695802 8.930731 3.814720 46 H 5.622637 7.074980 2.924579 9.531934 6.711240 47 H 6.651826 7.841352 3.442853 10.486482 7.718125 48 H 5.879553 6.795511 4.132772 11.228130 6.760839 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866894 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054120 4.644539 4.772177 3.903883 4.682897 18 C 6.703049 4.263538 4.238303 3.656494 4.325979 19 C 10.730333 8.835816 8.880962 8.881366 9.192124 20 C 7.544464 5.242681 5.249703 4.912690 5.438168 21 C 8.531560 6.310146 6.508853 6.131032 6.725065 22 C 9.485631 7.381236 7.567789 7.321302 7.829376 23 C 9.563998 7.548538 7.584863 7.508279 7.869326 24 C 8.698220 6.686558 6.541148 6.558200 6.809122 25 C 7.652420 5.486399 5.286962 5.200038 5.508925 26 C 3.289888 2.527690 1.516852 2.516200 3.004240 27 C 4.023264 3.635920 2.525856 3.555029 3.567908 28 C 4.603728 4.771059 3.793516 4.696174 4.572020 29 C 4.615154 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702391 31 C 3.266114 3.081879 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118830 6.635763 7.563468 33 H 1.077242 2.824330 3.702728 4.709139 5.898391 34 H 4.705305 2.636691 1.919509 2.479205 3.009011 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918678 5.584717 5.821914 4.936883 5.688577 37 H 8.707979 6.489843 6.815579 6.306849 7.009022 38 H 10.312036 8.254087 8.534790 8.253635 8.805206 39 H 9.001481 7.130664 6.869677 7.025291 7.144948 40 H 7.109791 4.979538 4.552082 4.566370 4.737729 41 H 4.532040 3.894882 2.722456 3.780313 3.654164 42 H 5.438539 6.153183 5.413634 6.115879 6.037336 43 H 4.437171 5.042143 4.676266 5.095442 5.453625 44 H 2.639066 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846547 4.213215 46 H 6.183938 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257944 6.734673 27 C 4.828071 7.187822 6.530109 10.533952 7.362844 28 C 6.071541 8.466843 7.874732 11.876799 8.739047 29 C 6.522948 8.911684 8.507785 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047038 31 C 4.500166 6.782136 6.560226 11.426208 7.714654 32 H 7.059452 8.501913 7.733282 10.105406 8.039376 33 H 5.474017 7.182316 7.017439 11.440170 8.010609 34 H 2.469946 4.213728 3.203079 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718415 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580232 2.144417 41 H 4.847867 7.102469 6.268459 9.800983 6.920222 42 H 7.580137 9.971446 9.579790 13.920795 10.586201 43 H 6.474692 8.684832 8.601674 13.554862 9.808988 44 H 3.044559 4.662519 4.599559 9.535233 5.743960 45 H 2.631897 3.929972 3.455317 7.854218 4.314598 46 H 2.745155 4.782295 4.140396 8.473110 5.014338 47 H 2.699076 4.526464 4.395803 9.382343 5.560910 48 H 3.427887 5.713592 5.374941 10.150530 6.475026 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999348 7.884729 6.674157 27 C 8.706509 9.618789 9.369057 8.138624 7.046377 28 C 10.083500 11.000268 10.732586 9.483808 8.412462 29 C 10.820361 11.833876 11.693963 10.504734 9.356097 30 C 10.279677 11.387051 11.407483 10.316221 9.085436 31 C 8.923707 10.050477 10.126339 9.084725 7.825783 32 H 8.967039 9.530738 9.244689 8.346241 7.705361 33 H 8.978128 10.028443 10.214539 9.380149 8.252401 34 H 5.149006 6.027419 5.843901 4.703085 3.517490 35 H 6.802509 8.064229 8.377823 7.511467 6.139642 36 H 2.909787 4.235110 5.267328 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286214 9.086840 8.704987 7.418136 6.423306 42 H 11.894915 12.899768 12.734085 11.525448 10.396532 43 H 10.990618 12.148202 12.253390 11.212083 9.951463 44 H 6.708055 7.877737 8.206517 7.445280 6.197458 45 H 5.310726 6.356155 6.568077 5.796487 4.630734 46 H 6.362608 7.338376 7.212614 6.061797 4.842086 47 H 6.749156 7.894666 8.044847 7.085358 5.784771 48 H 7.780640 8.868287 8.852738 7.736765 6.467223 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138036 5.137005 5.711916 6.258437 6.254051 33 H 3.394600 4.308536 4.738284 4.449516 3.558681 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234982 8.256505 9.528797 9.938566 9.113650 37 H 8.326342 9.154232 10.513602 11.135865 10.472990 38 H 10.034454 10.646290 12.028680 12.830233 12.335272 39 H 8.100614 8.172244 9.469098 10.584152 10.535687 40 H 5.845243 6.097174 7.445379 8.444292 8.269838 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197837 5.176410 5.237201 4.263606 45 H 3.443740 4.433332 5.668830 6.124741 5.451743 46 H 3.360042 3.611665 4.716544 5.485216 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716729 0.000000 33 H 2.932523 4.152789 0.000000 34 H 4.416178 5.389057 5.246792 0.000000 35 H 2.804369 7.004379 4.399139 3.488491 0.000000 36 H 7.763777 9.349395 8.016279 5.250118 5.199814 37 H 9.098926 9.416129 9.050807 5.696616 6.828913 38 H 10.984145 10.352286 10.832859 7.057463 8.936650 39 H 9.376962 8.350203 9.752571 4.963615 8.038001 40 H 7.066944 7.169704 7.724430 2.690506 5.584986 41 H 3.358331 5.064360 5.007894 3.154416 4.414022 42 H 3.376739 6.941918 5.223295 6.904350 5.947250 43 H 2.129389 6.932697 3.785520 6.532424 4.530594 44 H 2.972100 5.153432 2.541033 3.533786 2.451126 45 H 4.130979 4.682545 3.704989 2.395654 3.255615 46 H 4.353292 7.438526 6.392370 2.552608 3.054035 47 H 4.500944 8.579558 6.691695 3.836883 2.508507 48 H 3.199557 7.594917 5.775282 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175724 8.844698 10.138037 7.347791 5.422100 42 H 10.993772 12.213865 13.900899 11.566149 9.465807 43 H 9.610532 11.099379 13.062750 11.485296 9.182108 44 H 5.522507 6.719722 8.685234 7.982773 5.776854 45 H 4.826564 5.503565 7.206816 6.318150 4.271912 46 H 5.799916 6.801973 8.358389 6.287450 3.971017 47 H 5.429643 6.936456 8.818258 7.500056 5.133443 48 H 6.718185 8.072323 9.856944 7.990569 5.625214 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715719 0.000000 45 H 4.478372 7.181624 6.118492 1.767061 0.000000 46 H 3.371371 6.436870 6.187919 4.651680 4.332074 47 H 4.720075 6.816394 6.074733 4.766620 4.906488 48 H 3.315713 5.103960 4.705251 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630596091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232071279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000004 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1212 314. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000122 0.000005788 0.000002239 2 9 0.000002928 0.000004340 0.000002029 3 9 -0.000002789 -0.000002495 -0.000001313 4 8 -0.000001100 -0.000001379 -0.000000648 5 7 0.000004738 -0.000001317 0.000000075 6 7 0.000004670 -0.000003767 -0.000000890 7 7 0.000007539 -0.000003133 -0.000000329 8 7 -0.000001480 0.000001266 0.000000361 9 7 -0.000003629 -0.000007558 -0.000003324 10 6 0.000006332 -0.000004746 -0.000001122 11 6 0.000006531 -0.000000969 0.000000410 12 6 0.000003171 0.000000576 0.000000603 13 6 0.000000283 0.000000851 0.000000331 14 6 -0.000001147 0.000003210 0.000001107 15 6 -0.000004117 0.000003410 0.000000826 16 6 -0.000000951 0.000003240 0.000001113 17 6 -0.000000185 0.000004091 0.000001562 18 6 -0.000001112 0.000001735 0.000000598 19 6 -0.000003304 -0.000005899 -0.000002765 20 6 -0.000001667 -0.000000203 -0.000000322 21 6 -0.000000824 -0.000000019 -0.000000100 22 6 -0.000001345 -0.000001883 -0.000000898 23 6 -0.000002714 -0.000004011 -0.000001858 24 6 -0.000003484 -0.000004271 -0.000002044 25 6 -0.000002950 -0.000002387 -0.000001248 26 6 0.000000106 0.000000877 0.000000334 27 6 -0.000001330 -0.000000878 -0.000000473 28 6 -0.000001428 -0.000000752 -0.000000476 29 6 -0.000000089 0.000001007 0.000000382 30 6 0.000001363 0.000002743 0.000001264 31 6 0.000001515 0.000002593 0.000001190 32 1 0.000006676 -0.000006802 -0.000001842 33 1 0.000006958 0.000000893 0.000001174 34 1 -0.000001339 -0.000001194 -0.000000638 35 1 -0.000000125 0.000004819 0.000001861 36 1 0.000000137 0.000004946 0.000001937 37 1 0.000000177 0.000001634 0.000000655 38 1 -0.000000767 -0.000001682 -0.000000770 39 1 -0.000004500 -0.000005918 -0.000002831 40 1 -0.000003560 -0.000002560 -0.000001422 41 1 -0.000002338 -0.000002318 -0.000001176 42 1 -0.000000215 0.000001031 0.000000379 43 1 0.000002431 0.000004196 0.000001911 44 1 0.000004164 0.000002372 0.000001422 45 1 0.000003185 0.000000086 0.000000396 46 1 -0.000005140 0.000001789 0.000000082 47 1 -0.000005080 0.000005111 0.000001380 48 1 -0.000004316 0.000003537 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007558 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000019 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= -1.22D-10 DEPred=-2.52D-11 R= 4.85D+00 Trust test= 4.85D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00231 0.00287 0.00347 0.00693 Eigenvalues --- 0.00843 0.01133 0.01363 0.01687 0.01756 Eigenvalues --- 0.01826 0.01894 0.01950 0.02112 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02240 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02293 Eigenvalues --- 0.02307 0.02313 0.02319 0.02336 0.02548 Eigenvalues --- 0.02613 0.02688 0.03828 0.04727 0.04829 Eigenvalues --- 0.04969 0.05129 0.05381 0.05459 0.05589 Eigenvalues --- 0.05697 0.05943 0.05983 0.06554 0.06943 Eigenvalues --- 0.07568 0.08303 0.08472 0.09605 0.12756 Eigenvalues --- 0.14762 0.15544 0.15860 0.15901 0.15992 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16025 0.16083 0.16172 0.16497 0.17157 Eigenvalues --- 0.19219 0.19490 0.20942 0.22050 0.22247 Eigenvalues --- 0.22834 0.22900 0.23115 0.23638 0.24058 Eigenvalues --- 0.24305 0.24670 0.24960 0.25005 0.25067 Eigenvalues --- 0.25269 0.25738 0.25861 0.26495 0.26520 Eigenvalues --- 0.29564 0.30031 0.30527 0.31215 0.32507 Eigenvalues --- 0.33672 0.34148 0.34814 0.34939 0.34996 Eigenvalues --- 0.35048 0.35112 0.35352 0.35849 0.35950 Eigenvalues --- 0.35991 0.36003 0.36040 0.36067 0.36176 Eigenvalues --- 0.36414 0.36494 0.36642 0.37313 0.38591 Eigenvalues --- 0.39248 0.40323 0.41328 0.42425 0.42933 Eigenvalues --- 0.43200 0.43841 0.46100 0.46194 0.46930 Eigenvalues --- 0.47082 0.47359 0.47633 0.47989 0.48331 Eigenvalues --- 0.48849 0.49502 0.50671 0.52198 0.52781 Eigenvalues --- 0.53552 0.53829 0.54589 0.55839 0.60197 Eigenvalues --- 0.63635 0.67514 1.28887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-8.57403984D-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= 2.11047970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 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D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.212056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902622 8.103305 6.707140 2 9 0 -1.697554 11.031060 3.033309 3 9 0 2.321387 9.169083 -0.073989 4 8 0 1.177222 8.315216 4.492733 5 7 0 1.079573 11.286796 4.980645 6 7 0 2.365579 11.070344 5.324589 7 7 0 2.158113 13.025409 4.211696 8 7 0 -0.480595 7.326320 6.511782 9 7 0 3.577255 4.015123 12.028398 10 6 0 2.968197 12.140257 4.843202 11 6 0 0.976809 12.448669 4.315879 12 6 0 0.046915 10.313856 5.240960 13 6 0 0.063461 9.133612 4.239664 14 6 0 -1.258225 8.319398 4.395988 15 6 0 -1.262745 7.089745 3.487169 16 6 0 -1.428023 7.895495 5.824427 17 6 0 -2.170543 7.374885 8.072382 18 6 0 -0.877245 7.027819 7.795491 19 6 0 2.820834 4.525204 11.312923 20 6 0 0.069067 6.385242 8.712450 21 6 0 -0.209531 6.270328 10.078511 22 6 0 0.686244 5.659449 10.933965 23 6 0 1.889847 5.153183 10.432456 24 6 0 2.181531 5.265112 9.070321 25 6 0 1.275822 5.875735 8.223194 26 6 0 0.192924 9.629567 2.812041 27 6 0 1.221442 9.171289 1.995203 28 6 0 1.317948 9.627577 0.693818 29 6 0 0.424520 10.533180 0.153488 30 6 0 -0.603799 11.000354 0.960233 31 6 0 -0.697587 10.542467 2.259109 32 1 0 4.028962 12.289566 4.958837 33 1 0 0.036841 12.824716 3.947777 34 1 0 0.991242 7.853623 5.328409 35 1 0 -2.085157 8.975301 4.125422 36 1 0 -2.727354 7.232302 8.982130 37 1 0 -1.127872 6.671793 10.482423 38 1 0 0.464242 5.577303 11.987856 39 1 0 3.110941 4.872832 8.683910 40 1 0 1.495115 5.957152 7.169190 41 1 0 1.937590 8.464210 2.381894 42 1 0 0.535077 10.864568 -0.868056 43 1 0 -1.328206 11.713669 0.596310 44 1 0 -0.907553 10.831564 5.209652 45 1 0 0.199247 9.921156 6.243409 46 1 0 -0.412444 6.452167 3.721743 47 1 0 -2.178371 6.518440 3.627675 48 1 0 -1.197880 7.387574 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849842 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646895 4.215456 4.784679 0.000000 5 N 5.382684 3.401464 5.619264 3.012952 0.000000 6 N 6.202315 4.664821 5.723756 3.113664 1.348688 7 N 7.487682 4.498021 5.767582 4.819444 2.185705 8 N 2.551095 5.225501 7.390485 2.793355 4.523702 9 N 9.328335 12.568158 13.213942 9.002067 10.430075 10 C 7.364630 5.125940 5.781436 4.238084 2.077062 11 C 6.296849 3.287373 5.642208 4.142086 1.342544 12 C 3.966862 2.903666 5.893421 2.414954 1.442483 13 C 3.993447 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789325 2.437372 3.822639 15 C 3.752960 3.991116 5.463652 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955820 4.301271 17 C 1.711847 6.243683 9.474172 4.990555 5.951902 18 C 2.538372 6.275127 8.760421 4.097125 5.467301 19 C 8.171536 11.458359 12.307592 7.973747 9.425967 20 C 3.975418 7.547000 9.488110 4.770620 6.242813 21 C 4.688143 8.632129 10.857328 6.107828 7.267392 22 C 6.059574 9.846677 11.669030 6.984527 8.201448 23 C 6.748997 10.107732 11.256067 6.766579 8.246211 24 C 6.283994 9.205377 9.943789 5.591608 7.362094 25 C 4.971910 7.896407 8.987913 4.458377 6.311277 26 C 5.204198 2.363694 3.615463 2.349699 2.869738 27 C 6.352232 3.613441 2.343382 2.640544 3.661743 28 C 7.503110 4.066477 1.344111 4.021673 4.602903 29 C 7.741094 3.611711 2.347469 4.931022 4.929349 30 C 6.834064 2.344118 3.602760 4.781272 4.368009 31 C 5.531426 1.355745 4.055088 3.669419 3.334529 32 H 8.284214 6.171262 6.162999 4.913770 3.115271 33 H 6.208562 2.657363 5.895541 4.683272 2.125865 34 H 4.138287 4.753232 5.717134 0.972631 3.451872 35 H 2.844977 2.359892 6.090176 3.348693 4.011226 36 H 2.442324 7.132988 10.547711 6.047570 6.851533 37 H 4.410412 8.649685 11.382956 6.625005 7.512698 38 H 6.752957 10.705173 12.721556 8.011328 9.059688 39 H 7.106794 9.642338 9.786826 5.758059 7.679815 40 H 4.915237 7.283075 7.966359 3.581193 5.776461 41 H 6.501204 4.497481 2.583701 2.248555 3.931500 42 H 8.765041 4.498112 2.587686 5.970729 5.889147 43 H 7.270197 2.557605 4.499306 5.745326 5.020161 44 H 3.696779 2.323869 6.411456 3.345485 2.051426 45 H 3.625082 3.890306 6.706609 2.569114 2.057795 46 H 4.223723 4.805383 5.409533 2.567570 5.213884 47 H 3.538282 4.576919 6.401254 3.903426 5.931437 48 H 4.648455 3.724792 4.678699 3.272052 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850552 6.688258 0.000000 9 N 9.807414 12.012496 7.606788 0.000000 10 C 1.318938 1.355924 6.152424 10.863508 0.000000 11 C 2.201354 1.318696 5.760597 11.720494 2.082982 12 C 2.440382 3.587346 3.289169 9.909927 3.468117 13 C 3.198084 4.419777 2.953781 9.960425 4.223939 14 C 4.643485 5.818235 2.463229 10.008114 5.715033 15 C 5.690870 6.889071 3.133051 10.287444 6.726616 16 C 4.972013 6.463535 1.301552 8.865628 6.189310 17 C 6.463991 8.097566 2.300816 7.744369 7.716413 18 C 5.741365 7.617615 1.376351 6.843713 7.045598 19 C 8.882920 11.095950 6.465032 1.159422 9.993400 20 C 6.221073 8.289313 2.455747 5.377765 7.516397 21 C 7.229877 9.255073 3.729631 4.819519 8.483071 22 C 7.972643 10.080310 4.867819 3.501363 9.181806 23 C 7.831310 10.037019 5.070818 2.586418 9.012314 24 C 6.911230 9.155817 4.228666 3.501534 8.108945 25 C 6.047598 8.245507 2.849233 4.820586 7.316605 26 C 3.620658 4.165662 4.409837 11.310036 4.258089 27 C 4.000034 4.543614 5.167236 11.523928 4.469566 28 C 4.962171 4.962520 6.509935 12.848222 5.123892 29 C 5.549463 5.068096 7.178516 13.908210 5.571930 30 C 5.279176 4.722395 6.658334 13.739685 5.397776 31 C 4.365639 4.258241 5.336283 12.502780 4.761139 32 H 2.094546 2.144705 6.883426 10.892619 1.077444 33 H 3.224353 2.147027 6.088860 12.467554 3.140560 34 H 3.498015 5.418118 1.960797 8.143181 4.745420 35 H 5.063226 5.866528 3.314886 10.914362 6.005709 36 H 7.351608 8.954603 3.340567 7.705718 8.582427 37 H 7.625924 9.512527 4.075950 5.620157 8.859047 38 H 8.842382 10.900099 5.825733 3.483232 10.019393 39 H 7.088706 9.347358 4.861777 3.484065 8.221124 40 H 5.504997 7.690682 2.492035 5.631934 6.768381 41 H 3.954056 4.919486 4.919185 10.748856 4.542413 42 H 6.460799 5.753899 8.246987 14.916041 6.337659 43 H 6.034446 5.190963 7.413508 14.629553 6.056167 44 H 3.283842 3.899638 3.763585 10.633563 4.107116 45 H 2.618751 4.195402 2.695809 8.930748 3.814718 46 H 5.622640 7.074979 2.924570 9.531915 6.711242 47 H 6.651828 7.841352 3.442846 10.486466 7.718128 48 H 5.879558 6.795512 4.132766 11.228115 6.760844 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439421 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892118 2.503783 1.499654 2.477765 17 C 7.054107 4.644526 4.772171 3.903883 4.682902 18 C 6.703047 4.263536 4.238301 3.656493 4.325978 19 C 10.730347 8.835828 8.880964 8.881364 9.192111 20 C 7.544467 5.242685 5.249703 4.912689 5.438162 21 C 8.531544 6.310134 6.508844 6.131029 6.725064 22 C 9.485620 7.381229 7.567782 7.321299 7.829372 23 C 9.564009 7.548548 7.584864 7.508277 7.869315 24 C 8.698251 6.686584 6.541159 6.558199 6.809105 25 C 7.652450 5.486424 5.286974 5.200038 5.508908 26 C 3.289885 2.527690 1.516852 2.516200 3.004241 27 C 4.023258 3.635920 2.525856 3.555030 3.567909 28 C 4.603723 4.771059 3.793516 4.696175 4.572021 29 C 4.615151 5.106179 4.334281 5.072600 5.081096 30 C 3.981997 4.383986 3.832053 4.406837 4.702391 31 C 3.266115 3.081880 2.546893 3.134103 3.707941 32 H 3.123194 4.454180 5.118833 6.635765 7.563472 33 H 1.077242 2.824330 3.702722 4.709137 5.898387 34 H 4.705303 2.636693 1.919509 2.479205 3.009008 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918663 5.584703 5.821908 4.936884 5.688585 37 H 8.707942 6.489814 6.815561 6.306845 7.009027 38 H 10.312014 8.254072 8.534778 8.253632 8.805205 39 H 9.001529 7.130702 6.869695 7.025291 7.144925 40 H 7.109840 4.979581 4.552104 4.566371 4.737704 41 H 4.532032 3.894881 2.722456 3.780314 3.654166 42 H 5.438536 6.153183 5.413634 6.115879 6.037337 43 H 4.437174 5.042144 4.676266 5.095442 5.453625 44 H 2.639068 1.086283 2.183297 2.663831 4.134527 45 H 3.272354 1.087347 2.157234 2.846545 4.213213 46 H 6.183936 4.175126 2.772161 2.157894 1.088367 47 H 6.752511 4.686126 3.498495 2.163429 1.088348 48 H 5.818473 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014991 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195448 4.257304 1.426996 2.791349 24 C 5.521197 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257944 6.734672 27 C 4.828071 7.187819 6.530107 10.533948 7.362842 28 C 6.071541 8.466841 7.874730 11.876795 8.739044 29 C 6.522948 8.911682 8.507783 12.898492 9.517751 30 C 5.829226 8.135194 7.910535 12.682030 9.047037 31 C 4.500165 6.782132 6.560225 11.426211 7.714654 32 H 7.059447 8.501889 7.733269 10.105410 8.039367 33 H 5.474017 7.182309 7.017440 11.440187 8.010616 34 H 2.469945 4.213723 3.203075 7.088031 3.802405 35 H 2.117646 4.259943 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718419 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876080 4.619404 2.667717 3.397234 40 H 3.756367 4.032713 2.677065 4.580232 2.144417 41 H 4.847867 7.102467 6.268456 9.800978 6.920218 42 H 7.580137 9.971444 9.579788 13.920793 10.586199 43 H 6.474691 8.684828 8.601673 13.554865 9.808988 44 H 3.044559 4.662510 4.599561 9.535249 5.743967 45 H 2.631892 3.929954 3.455313 7.854233 4.314602 46 H 2.745155 4.782299 4.140392 8.473092 5.014329 47 H 2.699078 4.526475 4.395803 9.382328 5.560904 48 H 3.427888 5.713597 5.374939 10.150516 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015487 9.053775 8.999349 7.884738 6.674166 27 C 8.706499 9.618779 9.369054 8.138629 7.046382 28 C 10.083490 11.000259 10.732583 9.483811 8.412466 29 C 10.820352 11.833868 11.693961 10.504739 9.356103 30 C 10.279669 11.387045 11.407484 10.316230 9.085444 31 C 8.923700 10.050471 10.126342 9.084735 7.825793 32 H 8.967002 9.530707 9.244690 8.346272 7.705390 33 H 8.978118 10.028439 10.214553 9.380179 8.252430 34 H 5.148995 6.027411 5.843899 4.703093 3.517500 35 H 6.802508 8.064228 8.377822 7.511468 6.139643 36 H 2.909790 4.235112 5.267327 5.289118 4.294378 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286203 9.086829 8.704982 7.418139 6.423310 42 H 11.894907 12.899760 12.734083 11.525452 10.396537 43 H 10.990611 12.148197 12.253392 11.212092 9.951473 44 H 6.708047 7.877735 8.206530 7.445307 6.197484 45 H 5.310711 6.356148 6.568090 5.796518 4.630766 46 H 6.362605 7.338369 7.212598 6.061774 4.842064 47 H 6.749161 7.894666 8.044834 7.085335 5.784748 48 H 7.780638 8.868282 8.852726 7.736748 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138046 5.137017 5.711932 6.258456 6.254068 33 H 3.394589 4.308521 4.738268 4.449502 3.558670 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234978 8.256502 9.528795 9.938563 9.113646 37 H 8.326325 9.154216 10.513586 11.135850 10.472975 38 H 10.034442 10.646277 12.028667 12.830221 12.335261 39 H 8.100629 8.172255 9.469108 10.584163 10.535702 40 H 5.845261 6.097189 7.445391 8.444305 8.269854 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176408 5.237199 4.263604 45 H 3.443741 4.433333 5.668831 6.124742 5.451743 46 H 3.360044 3.611668 4.716546 5.485218 5.324336 47 H 3.995924 4.610998 5.522544 5.912965 5.448126 48 H 2.664142 3.038843 3.795239 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716743 0.000000 33 H 2.932515 4.152789 0.000000 34 H 4.416178 5.389056 5.246789 0.000000 35 H 2.804369 7.004383 4.399139 3.488491 0.000000 36 H 7.763772 9.349365 8.016269 5.250112 5.199815 37 H 9.098910 9.416068 9.050780 5.696599 6.828910 38 H 10.984135 10.352237 10.832845 7.057450 8.936649 39 H 9.376978 8.350263 9.752615 4.963631 8.038003 40 H 7.066962 7.169763 7.724474 2.690532 5.584988 41 H 3.358331 5.064368 5.007879 3.154416 4.414022 42 H 3.376739 6.941940 5.223281 6.904350 5.947250 43 H 2.129389 6.932716 3.785513 6.532424 4.530593 44 H 2.972098 5.153431 2.541035 3.533789 2.451126 45 H 4.130979 4.682543 3.704992 2.395658 3.255612 46 H 4.353293 7.438529 6.392365 2.552604 3.054035 47 H 4.500943 8.579561 6.691692 3.836881 2.508507 48 H 3.199557 7.594924 5.775276 3.652350 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263492 0.000000 38 H 4.686118 2.449298 0.000000 39 H 6.304104 4.943526 4.291545 0.000000 40 H 4.768858 4.285824 4.942320 2.465973 0.000000 41 H 8.175721 8.844681 10.138022 7.347799 5.422114 42 H 10.993770 12.213850 13.900887 11.566159 9.465819 43 H 9.610528 11.099365 13.062741 11.485311 9.182124 44 H 5.522495 6.719699 8.685225 7.982810 5.776893 45 H 4.826544 5.503531 7.206799 6.318194 4.271963 46 H 5.799922 6.801976 8.358385 6.287420 3.970985 47 H 5.429656 6.936472 8.818263 7.500024 5.133408 48 H 6.718192 8.072326 9.856942 7.990546 5.625191 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371375 6.436873 6.187920 4.651680 4.332072 47 H 4.720076 6.816394 6.074732 4.766620 4.906486 48 H 3.315713 5.103961 4.705252 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631195888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232671074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000003 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1271 733. 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 2978 2430. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000077 0.000005754 0.000002275 2 9 0.000002935 0.000004345 0.000002039 3 9 -0.000002828 -0.000002487 -0.000001281 4 8 -0.000001000 -0.000001342 -0.000000719 5 7 0.000004960 -0.000001241 0.000000091 6 7 0.000004710 -0.000003794 -0.000000944 7 7 0.000007537 -0.000003098 -0.000000314 8 7 -0.000001497 0.000001340 0.000000279 9 7 -0.000003631 -0.000007546 -0.000003321 10 6 0.000006234 -0.000004841 -0.000001091 11 6 0.000006442 -0.000000973 0.000000390 12 6 0.000003175 0.000000591 0.000000619 13 6 0.000000135 0.000000698 0.000000380 14 6 -0.000001121 0.000003255 0.000001099 15 6 -0.000004121 0.000003424 0.000000841 16 6 -0.000000813 0.000003177 0.000001247 17 6 -0.000000328 0.000004105 0.000001569 18 6 -0.000001082 0.000001791 0.000000438 19 6 -0.000003446 -0.000005800 -0.000002904 20 6 -0.000001614 -0.000000251 -0.000000290 21 6 -0.000000898 -0.000000026 -0.000000021 22 6 -0.000001269 -0.000001961 -0.000000926 23 6 -0.000002569 -0.000004090 -0.000001821 24 6 -0.000003473 -0.000004253 -0.000001893 25 6 -0.000002880 -0.000002384 -0.000001289 26 6 0.000000217 0.000000798 0.000000408 27 6 -0.000001228 -0.000000924 -0.000000569 28 6 -0.000001417 -0.000000762 -0.000000473 29 6 -0.000000056 0.000000977 0.000000396 30 6 0.000001385 0.000002779 0.000001170 31 6 0.000001314 0.000002760 0.000001184 32 1 0.000006686 -0.000006810 -0.000001855 33 1 0.000006933 0.000000933 0.000001181 34 1 -0.000001388 -0.000001235 -0.000000576 35 1 -0.000000127 0.000004836 0.000001845 36 1 0.000000124 0.000004955 0.000001939 37 1 0.000000160 0.000001579 0.000000641 38 1 -0.000000808 -0.000001706 -0.000000766 39 1 -0.000004507 -0.000005864 -0.000002836 40 1 -0.000003552 -0.000002523 -0.000001412 41 1 -0.000002362 -0.000002318 -0.000001177 42 1 -0.000000223 0.000001035 0.000000382 43 1 0.000002447 0.000004188 0.000001928 44 1 0.000004119 0.000002387 0.000001409 45 1 0.000003180 0.000000078 0.000000418 46 1 -0.000005129 0.000001786 0.000000087 47 1 -0.000005080 0.000005113 0.000001382 48 1 -0.000004322 0.000003544 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007546 RMS 0.000002833 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 0.000000056 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= 7.19D-11 DEPred=-5.21D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00153 0.00232 0.00319 0.00383 0.00690 Eigenvalues --- 0.00858 0.01142 0.01374 0.01687 0.01758 Eigenvalues --- 0.01828 0.01897 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02239 0.02240 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02308 0.02313 0.02319 0.02337 0.02562 Eigenvalues --- 0.02617 0.02689 0.03851 0.04729 0.04826 Eigenvalues --- 0.04971 0.05126 0.05389 0.05464 0.05591 Eigenvalues --- 0.05697 0.05956 0.05985 0.06561 0.06988 Eigenvalues --- 0.07589 0.08341 0.08482 0.09607 0.12771 Eigenvalues --- 0.14792 0.15554 0.15885 0.15899 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16029 0.16088 0.16172 0.16522 0.17160 Eigenvalues --- 0.19213 0.19507 0.20962 0.22050 0.22236 Eigenvalues --- 0.22851 0.22908 0.23117 0.23640 0.24079 Eigenvalues --- 0.24308 0.24712 0.24958 0.25008 0.25062 Eigenvalues --- 0.25276 0.25732 0.25874 0.26530 0.26549 Eigenvalues --- 0.29616 0.30033 0.30556 0.31293 0.32534 Eigenvalues --- 0.33690 0.34129 0.34819 0.34946 0.34999 Eigenvalues --- 0.35051 0.35117 0.35364 0.35850 0.35951 Eigenvalues --- 0.35989 0.35999 0.36040 0.36069 0.36178 Eigenvalues --- 0.36414 0.36494 0.36640 0.37335 0.38589 Eigenvalues --- 0.39297 0.40425 0.41368 0.42417 0.42936 Eigenvalues --- 0.43210 0.43900 0.46115 0.46192 0.46957 Eigenvalues --- 0.47100 0.47360 0.47643 0.47987 0.48336 Eigenvalues --- 0.48847 0.49529 0.50744 0.52145 0.52803 Eigenvalues --- 0.53615 0.53833 0.54603 0.55781 0.60183 Eigenvalues --- 0.63657 0.67146 1.28935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.74485970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25132 0.74868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 0.00000 -0.00000 0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 -0.00000 0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 0.00000 2.60093 R15 2.19099 0.00000 -0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 0.00000 2.05278 R20 2.05479 0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 -0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 -0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12745 -0.00000 -0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 -0.00000 0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 -0.00000 0.00000 -0.00000 1.78482 A7 1.78533 -0.00000 -0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 -0.00000 0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 -0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 -0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 -0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 0.00000 1.88565 A18 1.93280 0.00000 -0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 -0.00000 0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 -0.00000 0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 -0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 -0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 -0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 -0.00000 0.00000 -0.00000 1.89409 A39 1.98588 0.00000 -0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 -0.00000 0.00000 -0.00000 2.15101 A41 2.14625 0.00000 0.00000 -0.00000 0.00000 2.14626 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 -0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 -0.00000 0.00000 2.08565 A47 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 -0.00000 0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 -0.00000 0.00000 2.09873 A53 2.07604 0.00000 -0.00000 0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 -0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 -0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 0.00000 2.09494 A59 2.09449 0.00000 -0.00000 0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 -0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 -0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 0.00000 -0.00000 0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 0.00000 2.04481 A69 2.08938 0.00000 -0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 0.00000 2.10336 A72 2.06835 -0.00000 -0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 -0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 -0.00000 -0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 -0.00000 0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 -0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 0.00000 -0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 -0.00000 0.00000 2.05770 A83 2.15150 -0.00000 -0.00000 0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 A85 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14144 D1 0.00055 -0.00000 -0.00000 0.00000 0.00000 0.00055 D2 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00533 D4 -3.12104 0.00000 -0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 0.00000 -0.00000 0.00000 -0.00000 1.24439 D6 -0.85038 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00095 D98 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 -0.00000 0.00000 0.00537 D101 3.13377 -0.00000 0.00000 -0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 -0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 -0.00000 0.00000 -0.00000 0.02861 D106 -3.13393 0.00000 -0.00000 0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 -0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.106613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902628 8.103292 6.707136 2 9 0 -1.697548 11.031067 3.033316 3 9 0 2.321377 9.169077 -0.073995 4 8 0 1.177220 8.315209 4.492729 5 7 0 1.079582 11.286791 4.980643 6 7 0 2.365590 11.070332 5.324575 7 7 0 2.158121 13.025403 4.211692 8 7 0 -0.480595 7.326323 6.511784 9 7 0 3.577259 4.015141 12.028406 10 6 0 2.968208 12.140246 4.843188 11 6 0 0.976817 12.448667 4.315882 12 6 0 0.046923 10.313853 5.240962 13 6 0 0.063462 9.133610 4.239664 14 6 0 -1.258227 8.319401 4.395989 15 6 0 -1.262754 7.089750 3.487168 16 6 0 -1.428024 7.895495 5.824427 17 6 0 -2.170549 7.374872 8.072378 18 6 0 -0.877248 7.027816 7.795491 19 6 0 2.820837 4.525218 11.312930 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209545 6.270305 10.078507 22 6 0 0.686231 5.659431 10.933963 23 6 0 1.889848 5.153192 10.432460 24 6 0 2.181545 5.265143 9.070330 25 6 0 1.275834 5.875761 8.223201 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221437 9.171285 1.995200 28 6 0 1.317942 9.627574 0.693815 29 6 0 0.424517 10.533182 0.153488 30 6 0 -0.603798 11.000360 0.960237 31 6 0 -0.697585 10.542471 2.259113 32 1 0 4.028974 12.289551 4.958815 33 1 0 0.036847 12.824719 3.947790 34 1 0 0.991241 7.853617 5.328406 35 1 0 -2.085157 8.975307 4.125427 36 1 0 -2.727363 7.232284 8.982124 37 1 0 -1.127898 6.671748 10.482416 38 1 0 0.464219 5.577267 11.987851 39 1 0 3.110966 4.872884 8.683925 40 1 0 1.495138 5.957195 7.169201 41 1 0 1.937582 8.464202 2.381888 42 1 0 0.535073 10.864571 -0.868055 43 1 0 -1.328203 11.713679 0.596317 44 1 0 -0.907544 10.831564 5.209658 45 1 0 0.199258 9.921151 6.243409 46 1 0 -0.412454 6.452169 3.721737 47 1 0 -2.178381 6.518447 3.627676 48 1 0 -1.197892 7.387581 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646899 4.215455 4.784679 0.000000 5 N 5.382698 3.401460 5.619264 3.012954 0.000000 6 N 6.202332 4.664815 5.723747 3.113663 1.348688 7 N 7.487697 4.498015 5.767583 4.819448 2.185705 8 N 2.551095 5.225499 7.390485 2.793355 4.523699 9 N 9.328335 12.568153 13.213948 9.002067 10.430065 10 C 7.364646 5.125933 5.781429 4.238085 2.077062 11 C 6.296862 3.287369 5.642214 4.142090 1.342544 12 C 3.966876 2.903666 5.893421 2.414954 1.442483 13 C 3.993452 2.856006 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752952 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301273 17 C 1.711847 6.243687 9.474173 4.990559 5.951915 18 C 2.538372 6.275127 8.760423 4.097128 5.467305 19 C 8.171536 11.458354 12.307597 7.973747 9.425959 20 C 3.975418 7.546999 9.488113 4.770622 6.242813 21 C 4.688143 8.632133 10.857336 6.107837 7.267407 22 C 6.059573 9.846679 11.669038 6.984535 8.201459 23 C 6.748997 10.107728 11.256072 6.766580 8.246204 24 C 6.283995 9.205367 9.943789 5.591601 7.362072 25 C 4.971911 7.896397 8.987911 4.458369 6.311255 26 C 5.204202 2.363694 3.615463 2.349699 2.869737 27 C 6.352233 3.613440 2.343382 2.640544 3.661743 28 C 7.503111 4.066477 1.344111 4.021673 4.602902 29 C 7.741096 3.611711 2.347469 4.931022 4.929346 30 C 6.834067 2.344118 3.602760 4.781272 4.368006 31 C 5.531431 1.355745 4.055088 3.669419 3.334526 32 H 8.284232 6.171255 6.162987 4.913769 3.115271 33 H 6.208573 2.657363 5.895554 4.683278 2.125866 34 H 4.138291 4.753231 5.717134 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011225 36 H 2.442323 7.132993 10.547712 6.047575 6.851548 37 H 4.410411 8.649696 11.382968 6.625020 7.512729 38 H 6.752956 10.705179 12.721567 8.011339 9.059708 39 H 7.106795 9.642323 9.786821 5.758046 7.679779 40 H 4.915240 7.283060 7.966351 3.581174 5.776423 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765042 4.498112 2.587686 5.970729 5.889144 43 H 7.270201 2.557605 4.499306 5.745326 5.020157 44 H 3.696792 2.323870 6.411457 3.345485 2.051426 45 H 3.625100 3.890307 6.706609 2.569113 2.057795 46 H 4.223717 4.805383 5.409530 2.567569 5.213884 47 H 3.538268 4.576920 6.401252 3.903426 5.931437 48 H 4.648448 3.724791 4.678698 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688255 0.000000 9 N 9.807407 12.012485 7.606789 0.000000 10 C 1.318938 1.355924 6.152423 10.863500 0.000000 11 C 2.201354 1.318697 5.760594 11.720482 2.082982 12 C 2.440383 3.587346 3.289164 9.909917 3.468117 13 C 3.198081 4.419778 2.953780 9.960422 4.223938 14 C 4.643484 5.818234 2.463230 10.008115 5.715032 15 C 5.690868 6.889071 3.133056 10.287454 6.726614 16 C 4.972017 6.463537 1.301552 8.865628 6.189313 17 C 6.464009 8.097579 2.300816 7.744369 7.716429 18 C 5.741373 7.617620 1.376351 6.843714 7.045606 19 C 8.882915 11.095941 6.465033 1.159422 9.993394 20 C 6.221077 8.289314 2.455748 5.377765 7.516402 21 C 7.229901 9.255092 3.729632 4.819519 8.483095 22 C 7.972662 10.080324 4.867821 3.501363 9.181826 23 C 7.831308 10.037013 5.070819 2.586418 9.012311 24 C 6.911207 9.155793 4.228666 3.501534 8.108921 25 C 6.047576 8.245485 2.849232 4.820586 7.316583 26 C 3.620651 4.165661 4.409836 11.310035 4.258083 27 C 4.000026 4.543616 5.167237 11.523930 4.469561 28 C 4.962162 4.962520 6.509935 12.848225 5.123884 29 C 5.549453 5.068093 7.178517 13.908211 5.571921 30 C 5.279167 4.722389 6.658333 13.739684 5.397766 31 C 4.365631 4.258236 5.336282 12.502777 4.761131 32 H 2.094545 2.144705 6.883426 10.892614 1.077444 33 H 3.224353 2.147027 6.088856 12.467540 3.140560 34 H 3.498014 5.418120 1.960797 8.143182 4.745421 35 H 5.063224 5.866526 3.314886 10.914362 6.005707 36 H 7.351629 8.954619 3.340567 7.705719 8.582448 37 H 7.625964 9.512562 4.075952 5.620156 8.859088 38 H 8.842411 10.900123 5.825734 3.483232 10.019424 39 H 7.088666 9.347317 4.861776 3.484065 8.221082 40 H 5.504953 7.690642 2.492033 5.631934 6.768337 41 H 3.954050 4.919490 4.919186 10.748860 4.542410 42 H 6.460789 5.753895 8.246987 14.916042 6.337648 43 H 6.034437 5.190956 7.413507 14.629550 6.056156 44 H 3.283842 3.899637 3.763579 10.633551 4.107116 45 H 2.618753 4.195402 2.695804 8.930736 3.814719 46 H 5.622638 7.074979 2.924577 9.531929 6.711241 47 H 6.651827 7.841352 3.442850 10.486478 7.718126 48 H 5.879554 6.795512 4.132771 11.228126 6.760841 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439423 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892120 2.503784 1.499654 2.477765 17 C 7.054117 4.644536 4.772176 3.903883 4.682898 18 C 6.703049 4.263538 4.238303 3.656494 4.325979 19 C 10.730337 8.835819 8.880962 8.881366 9.192121 20 C 7.544465 5.242682 5.249703 4.912690 5.438167 21 C 8.531557 6.310144 6.508851 6.131031 6.725064 22 C 9.485629 7.381235 7.567787 7.321302 7.829375 23 C 9.564001 7.548540 7.584863 7.508278 7.869323 24 C 8.698227 6.686565 6.541151 6.558200 6.809118 25 C 7.652428 5.486405 5.286965 5.200038 5.508921 26 C 3.289887 2.527690 1.516852 2.516200 3.004240 27 C 4.023263 3.635920 2.525856 3.555029 3.567908 28 C 4.603727 4.771059 3.793516 4.696174 4.572020 29 C 4.615153 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118831 6.635763 7.563469 33 H 1.077242 2.824330 3.702727 4.709139 5.898390 34 H 4.705305 2.636692 1.919509 2.479205 3.009010 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918675 5.584714 5.821913 4.936883 5.688579 37 H 8.707971 6.489837 6.815575 6.306848 7.009023 38 H 10.312032 8.254084 8.534787 8.253634 8.805206 39 H 9.001493 7.130673 6.869681 7.025291 7.144942 40 H 7.109802 4.979548 4.552087 4.566370 4.737723 41 H 4.532038 3.894882 2.722456 3.780313 3.654164 42 H 5.438538 6.153183 5.413634 6.115879 6.037336 43 H 4.437172 5.042144 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213214 46 H 6.183937 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734673 27 C 4.828071 7.187821 6.530109 10.533951 7.362844 28 C 6.071541 8.466842 7.874732 11.876798 8.739046 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047037 31 C 4.500166 6.782136 6.560226 11.426208 7.714654 32 H 7.059450 8.501907 7.733279 10.105407 8.039373 33 H 5.474017 7.182315 7.017440 11.440175 8.010611 34 H 2.469946 4.213727 3.203078 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677065 4.580232 2.144417 41 H 4.847867 7.102468 6.268458 9.800981 6.920221 42 H 7.580137 9.971445 9.579789 13.920794 10.586201 43 H 6.474692 8.684831 8.601673 13.554863 9.808988 44 H 3.044559 4.662517 4.599560 9.535237 5.743962 45 H 2.631896 3.929968 3.455317 7.854222 4.314600 46 H 2.745155 4.782296 4.140395 8.473105 5.014336 47 H 2.699076 4.526467 4.395803 9.382338 5.560908 48 H 3.427887 5.713593 5.374940 10.150526 6.475024 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999348 7.884731 6.674159 27 C 8.706507 9.618787 9.369056 8.138626 7.046378 28 C 10.083498 11.000266 10.732585 9.483808 8.412463 29 C 10.820359 11.833874 11.693963 10.504735 9.356099 30 C 10.279675 11.387050 11.407483 10.316223 9.085438 31 C 8.923706 10.050476 10.126340 9.084727 7.825786 32 H 8.967030 9.530730 9.244689 8.346248 7.705368 33 H 8.978126 10.028443 10.214543 9.380156 8.252409 34 H 5.149003 6.027417 5.843900 4.703087 3.517492 35 H 6.802509 8.064229 8.377822 7.511467 6.139642 36 H 2.909788 4.235111 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286211 9.086837 8.704986 7.418137 6.423307 42 H 11.894913 12.899766 12.734085 11.525449 10.396533 43 H 10.990617 12.148201 12.253390 11.212085 9.951466 44 H 6.708053 7.877737 8.206520 7.445287 6.197465 45 H 5.310723 6.356154 6.568080 5.796495 4.630742 46 H 6.362607 7.338374 7.212610 6.061791 4.842080 47 H 6.749157 7.894665 8.044843 7.085352 5.784765 48 H 7.780640 8.868285 8.852735 7.736761 6.467219 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138039 5.137009 5.711921 6.258442 6.254056 33 H 3.394597 4.308532 4.738280 4.449512 3.558678 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234981 8.256504 9.528797 9.938565 9.113649 37 H 8.326338 9.154229 10.513598 11.135862 10.472987 38 H 10.034451 10.646287 12.028677 12.830230 12.335269 39 H 8.100618 8.172246 9.469100 10.584154 10.535691 40 H 5.845247 6.097178 7.445381 8.444295 8.269842 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237201 4.263606 45 H 3.443741 4.433332 5.668830 6.124742 5.451743 46 H 3.360042 3.611666 4.716544 5.485216 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716733 0.000000 33 H 2.932521 4.152789 0.000000 34 H 4.416178 5.389056 5.246791 0.000000 35 H 2.804369 7.004380 4.399139 3.488491 0.000000 36 H 7.763776 9.349388 8.016277 5.250117 5.199814 37 H 9.098922 9.416114 9.050802 5.696612 6.828912 38 H 10.984143 10.352274 10.832857 7.057460 8.936650 39 H 9.376966 8.350217 9.752582 4.963619 8.038002 40 H 7.066948 7.169718 7.724441 2.690513 5.584987 41 H 3.358331 5.064362 5.007890 3.154416 4.414022 42 H 3.376739 6.941925 5.223291 6.904350 5.947250 43 H 2.129389 6.932703 3.785518 6.532424 4.530593 44 H 2.972099 5.153432 2.541034 3.533787 2.451126 45 H 4.130979 4.682545 3.704990 2.395655 3.255614 46 H 4.353292 7.438527 6.392368 2.552607 3.054035 47 H 4.500944 8.579559 6.691694 3.836882 2.508507 48 H 3.199557 7.594919 5.775280 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285825 4.942320 2.465972 0.000000 41 H 8.175723 8.844694 10.138033 7.347792 5.422103 42 H 10.993772 12.213862 13.900896 11.566151 9.465809 43 H 9.610531 11.099376 13.062748 11.485299 9.182111 44 H 5.522505 6.719717 8.685233 7.982782 5.776864 45 H 4.826559 5.503557 7.206812 6.318161 4.271925 46 H 5.799918 6.801974 8.358387 6.287442 3.971009 47 H 5.429646 6.936460 8.818258 7.500048 5.133434 48 H 6.718186 8.072324 9.856943 7.990563 5.625208 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715718 0.000000 45 H 4.478372 7.181625 6.118493 1.767061 0.000000 46 H 3.371372 6.436870 6.187919 4.651680 4.332074 47 H 4.720075 6.816394 6.074732 4.766620 4.906488 48 H 3.315713 5.103960 4.705251 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630631982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232107174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000003 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3041 1511. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3555 3307. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000163 0.000005767 0.000002260 2 9 0.000002941 0.000004337 0.000002021 3 9 -0.000002786 -0.000002494 -0.000001319 4 8 -0.000001092 -0.000001356 -0.000000651 5 7 0.000004813 -0.000001225 0.000000042 6 7 0.000004654 -0.000003794 -0.000000894 7 7 0.000007486 -0.000003150 -0.000000318 8 7 -0.000001443 0.000001294 0.000000276 9 7 -0.000003661 -0.000007531 -0.000003353 10 6 0.000006333 -0.000004766 -0.000001118 11 6 0.000006518 -0.000000983 0.000000422 12 6 0.000003209 0.000000588 0.000000604 13 6 0.000000236 0.000000778 0.000000287 14 6 -0.000001152 0.000003224 0.000001125 15 6 -0.000004117 0.000003435 0.000000843 16 6 -0.000000968 0.000003240 0.000001097 17 6 -0.000000274 0.000004117 0.000001557 18 6 -0.000001131 0.000001730 0.000000627 19 6 -0.000003257 -0.000005933 -0.000002722 20 6 -0.000001639 -0.000000227 -0.000000273 21 6 -0.000000867 -0.000000003 -0.000000104 22 6 -0.000001377 -0.000001874 -0.000000902 23 6 -0.000002669 -0.000004036 -0.000001848 24 6 -0.000003468 -0.000004270 -0.000002048 25 6 -0.000002946 -0.000002376 -0.000001284 26 6 0.000000145 0.000000872 0.000000321 27 6 -0.000001342 -0.000000877 -0.000000452 28 6 -0.000001386 -0.000000799 -0.000000442 29 6 -0.000000105 0.000001031 0.000000359 30 6 0.000001333 0.000002762 0.000001276 31 6 0.000001485 0.000002610 0.000001213 32 1 0.000006685 -0.000006802 -0.000001840 33 1 0.000006964 0.000000891 0.000001177 34 1 -0.000001345 -0.000001201 -0.000000624 35 1 -0.000000115 0.000004812 0.000001863 36 1 0.000000146 0.000004948 0.000001934 37 1 0.000000188 0.000001623 0.000000648 38 1 -0.000000775 -0.000001687 -0.000000748 39 1 -0.000004492 -0.000005915 -0.000002835 40 1 -0.000003561 -0.000002554 -0.000001423 41 1 -0.000002344 -0.000002310 -0.000001186 42 1 -0.000000212 0.000001035 0.000000361 43 1 0.000002439 0.000004191 0.000001911 44 1 0.000004137 0.000002377 0.000001417 45 1 0.000003183 0.000000077 0.000000419 46 1 -0.000005136 0.000001781 0.000000080 47 1 -0.000005081 0.000005107 0.000001378 48 1 -0.000004317 0.000003535 0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007531 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000013 Search for a local minimum. Step number 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= -9.91D-11 DEPred=-2.11D-11 R= 4.71D+00 Trust test= 4.71D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 Eigenvalues --- 0.00205 0.00228 0.00291 0.00354 0.00692 Eigenvalues --- 0.00872 0.01134 0.01369 0.01688 0.01751 Eigenvalues --- 0.01826 0.01894 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02293 Eigenvalues --- 0.02307 0.02313 0.02319 0.02337 0.02559 Eigenvalues --- 0.02618 0.02687 0.03824 0.04728 0.04815 Eigenvalues --- 0.04968 0.05127 0.05377 0.05459 0.05592 Eigenvalues --- 0.05697 0.05948 0.05982 0.06557 0.06927 Eigenvalues --- 0.07560 0.08293 0.08514 0.09605 0.12776 Eigenvalues --- 0.14774 0.15525 0.15895 0.15904 0.15994 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16012 Eigenvalues --- 0.16030 0.16091 0.16172 0.16522 0.17158 Eigenvalues --- 0.19219 0.19533 0.21081 0.22052 0.22225 Eigenvalues --- 0.22867 0.22902 0.23097 0.23641 0.24113 Eigenvalues --- 0.24340 0.24721 0.24957 0.25004 0.25065 Eigenvalues --- 0.25298 0.25733 0.25870 0.26467 0.26562 Eigenvalues --- 0.29530 0.30067 0.30518 0.31232 0.32486 Eigenvalues --- 0.33758 0.34326 0.34789 0.34951 0.34997 Eigenvalues --- 0.35050 0.35134 0.35358 0.35853 0.35950 Eigenvalues --- 0.35989 0.36002 0.36042 0.36067 0.36178 Eigenvalues --- 0.36414 0.36495 0.36678 0.37336 0.38529 Eigenvalues --- 0.39340 0.40721 0.41419 0.42429 0.42945 Eigenvalues --- 0.43218 0.43897 0.46123 0.46188 0.47014 Eigenvalues --- 0.47071 0.47367 0.47640 0.47994 0.48334 Eigenvalues --- 0.48848 0.49549 0.50741 0.52167 0.52895 Eigenvalues --- 0.53580 0.53898 0.54603 0.55788 0.60206 Eigenvalues --- 0.63692 0.67261 1.29001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.27944701D-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= 2.04842982D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 0.00000 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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 0.000010 0.000004 NO Predicted change in Energy=-1.035369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103300 6.707138 2 9 0 -1.697551 11.031063 3.033313 3 9 0 2.321384 9.169081 -0.073991 4 8 0 1.177222 8.315213 4.492731 5 7 0 1.079577 11.286794 4.980644 6 7 0 2.365584 11.070339 5.324581 7 7 0 2.158115 13.025407 4.211694 8 7 0 -0.480595 7.326321 6.511783 9 7 0 3.577257 4.015130 12.028402 10 6 0 2.968201 12.140253 4.843195 11 6 0 0.976811 12.448669 4.315881 12 6 0 0.046919 10.313855 5.240961 13 6 0 0.063461 9.133611 4.239664 14 6 0 -1.258226 8.319399 4.395988 15 6 0 -1.262749 7.089747 3.487169 16 6 0 -1.428023 7.895495 5.824427 17 6 0 -2.170546 7.374880 8.072380 18 6 0 -0.877246 7.027818 7.795491 19 6 0 2.820835 4.525210 11.312926 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209537 6.270318 10.078509 22 6 0 0.686238 5.659442 10.933964 23 6 0 1.889847 5.153186 10.432458 24 6 0 2.181537 5.265125 9.070325 25 6 0 1.275827 5.875745 8.223197 26 6 0 0.192924 9.629566 2.812041 27 6 0 1.221440 9.171287 1.995201 28 6 0 1.317945 9.627576 0.693817 29 6 0 0.424519 10.533181 0.153488 30 6 0 -0.603798 11.000357 0.960235 31 6 0 -0.697586 10.542469 2.259111 32 1 0 4.028967 12.289560 4.958826 33 1 0 0.036842 12.824718 3.947785 34 1 0 0.991241 7.853620 5.328407 35 1 0 -2.085157 8.975303 4.125424 36 1 0 -2.727358 7.232296 8.982128 37 1 0 -1.127883 6.671774 10.482420 38 1 0 0.464232 5.577288 11.987854 39 1 0 3.110951 4.872853 8.683916 40 1 0 1.495124 5.957170 7.169195 41 1 0 1.937587 8.464206 2.381891 42 1 0 0.535075 10.864570 -0.868055 43 1 0 -1.328205 11.713674 0.596313 44 1 0 -0.907549 10.831563 5.209655 45 1 0 0.199253 9.921153 6.243409 46 1 0 -0.412448 6.452167 3.721741 47 1 0 -2.178375 6.518443 3.627675 48 1 0 -1.197885 7.387576 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849844 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646897 4.215455 4.784679 0.000000 5 N 5.382689 3.401461 5.619264 3.012953 0.000000 6 N 6.202322 4.664817 5.723751 3.113663 1.348688 7 N 7.487687 4.498017 5.767583 4.819447 2.185704 8 N 2.551095 5.225500 7.390485 2.793355 4.523701 9 N 9.328335 12.568155 13.213945 9.002067 10.430071 10 C 7.364636 5.125936 5.781432 4.238085 2.077062 11 C 6.296853 3.287370 5.642211 4.142089 1.342544 12 C 3.966867 2.903666 5.893421 2.414954 1.442483 13 C 3.993449 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789325 2.437371 3.822639 15 C 3.752957 3.991116 5.463652 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955821 4.301272 17 C 1.711847 6.243684 9.474173 4.990557 5.951907 18 C 2.538372 6.275127 8.760422 4.097127 5.467303 19 C 8.171536 11.458356 12.307594 7.973747 9.425964 20 C 3.975418 7.546999 9.488111 4.770621 6.242814 21 C 4.688143 8.632130 10.857332 6.107832 7.267398 22 C 6.059574 9.846677 11.669034 6.984530 8.201453 23 C 6.748997 10.107730 11.256070 6.766579 8.246208 24 C 6.283994 9.205372 9.943789 5.591605 7.362085 25 C 4.971910 7.896403 8.987913 4.458374 6.311268 26 C 5.204199 2.363694 3.615463 2.349699 2.869737 27 C 6.352232 3.613440 2.343382 2.640544 3.661743 28 C 7.503110 4.066477 1.344111 4.021673 4.602902 29 C 7.741094 3.611711 2.347469 4.931022 4.929347 30 C 6.834065 2.344118 3.602760 4.781272 4.368007 31 C 5.531427 1.355745 4.055088 3.669419 3.334527 32 H 8.284221 6.171258 6.162993 4.913770 3.115271 33 H 6.208565 2.657363 5.895549 4.683275 2.125866 34 H 4.138289 4.753231 5.717134 0.972631 3.451873 35 H 2.844977 2.359892 6.090175 3.348693 4.011225 36 H 2.442323 7.132989 10.547711 6.047572 6.851538 37 H 4.410411 8.649689 11.382961 6.625011 7.512711 38 H 6.752956 10.705175 12.721560 8.011333 9.059696 39 H 7.106795 9.642332 9.786824 5.758053 7.679801 40 H 4.915238 7.283069 7.966356 3.581185 5.776446 41 H 6.501204 4.497481 2.583701 2.248555 3.931500 42 H 8.765041 4.498112 2.587686 5.970729 5.889145 43 H 7.270198 2.557605 4.499306 5.745326 5.020159 44 H 3.696783 2.323870 6.411456 3.345485 2.051426 45 H 3.625090 3.890307 6.706609 2.569113 2.057795 46 H 4.223721 4.805383 5.409532 2.567570 5.213884 47 H 3.538277 4.576920 6.401254 3.903426 5.931437 48 H 4.648452 3.724792 4.678699 3.272052 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850552 6.688257 0.000000 9 N 9.807412 12.012492 7.606788 0.000000 10 C 1.318938 1.355924 6.152424 10.863506 0.000000 11 C 2.201354 1.318696 5.760596 11.720489 2.082982 12 C 2.440382 3.587346 3.289167 9.909922 3.468117 13 C 3.198082 4.419778 2.953781 9.960423 4.223939 14 C 4.643484 5.818235 2.463230 10.008114 5.715032 15 C 5.690869 6.889072 3.133053 10.287448 6.726615 16 C 4.972015 6.463536 1.301552 8.865628 6.189311 17 C 6.463999 8.097571 2.300816 7.744369 7.716419 18 C 5.741369 7.617617 1.376351 6.843714 7.045602 19 C 8.882918 11.095947 6.465032 1.159422 9.993399 20 C 6.221076 8.289314 2.455748 5.377765 7.516400 21 C 7.229888 9.255081 3.729632 4.819519 8.483081 22 C 7.972652 10.080316 4.867820 3.501363 9.181815 23 C 7.831310 10.037017 5.070819 2.586418 9.012314 24 C 6.911221 9.155808 4.228666 3.501534 8.108936 25 C 6.047590 8.245498 2.849233 4.820586 7.316597 26 C 3.620654 4.165662 4.409836 11.310035 4.258086 27 C 4.000029 4.543616 5.167237 11.523929 4.469564 28 C 4.962166 4.962520 6.509935 12.848223 5.123888 29 C 5.549457 5.068095 7.178517 13.908210 5.571925 30 C 5.279171 4.722392 6.658334 13.739684 5.397770 31 C 4.365634 4.258238 5.336283 12.502779 4.761134 32 H 2.094546 2.144705 6.883427 10.892619 1.077444 33 H 3.224353 2.147027 6.088858 12.467547 3.140560 34 H 3.498016 5.418120 1.960797 8.143181 4.745421 35 H 5.063225 5.866527 3.314886 10.914362 6.005708 36 H 7.351617 8.954609 3.340567 7.705719 8.582435 37 H 7.625942 9.512541 4.075951 5.620156 8.859065 38 H 8.842395 10.900109 5.825733 3.483232 10.019407 39 H 7.088690 9.347342 4.861777 3.484065 8.221108 40 H 5.504979 7.690666 2.492034 5.631934 6.768363 41 H 3.954053 4.919488 4.919186 10.748858 4.542411 42 H 6.460793 5.753897 8.246987 14.916041 6.337653 43 H 6.034441 5.190959 7.413507 14.629551 6.056160 44 H 3.283842 3.899637 3.763582 10.633557 4.107116 45 H 2.618752 4.195402 2.695806 8.930742 3.814719 46 H 5.622639 7.074979 2.924573 9.531921 6.711242 47 H 6.651828 7.841352 3.442847 10.486471 7.718127 48 H 5.879556 6.795512 4.132768 11.228119 6.760842 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439422 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892119 2.503783 1.499654 2.477765 17 C 7.054110 4.644530 4.772173 3.903883 4.682901 18 C 6.703047 4.263537 4.238302 3.656494 4.325978 19 C 10.730343 8.835824 8.880963 8.881364 9.192115 20 C 7.544466 5.242683 5.249703 4.912689 5.438164 21 C 8.531549 6.310137 6.508847 6.131030 6.725064 22 C 9.485624 7.381231 7.567784 7.321300 7.829373 23 C 9.564006 7.548544 7.584864 7.508277 7.869318 24 C 8.698241 6.686576 6.541155 6.558199 6.809110 25 C 7.652441 5.486416 5.286970 5.200038 5.508914 26 C 3.289886 2.527690 1.516852 2.516200 3.004241 27 C 4.023261 3.635920 2.525856 3.555029 3.567908 28 C 4.603725 4.771059 3.793516 4.696175 4.572021 29 C 4.615153 5.106179 4.334281 5.072600 5.081097 30 C 3.981996 4.383986 3.832053 4.406837 4.702391 31 C 3.266115 3.081880 2.546893 3.134103 3.707941 32 H 3.123194 4.454180 5.118832 6.635764 7.563470 33 H 1.077242 2.824330 3.702725 4.709138 5.898389 34 H 4.705305 2.636693 1.919509 2.479205 3.009008 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918666 5.584706 5.821910 4.936883 5.688583 37 H 8.707954 6.489823 6.815567 6.306846 7.009025 38 H 10.312021 8.254076 8.534782 8.253633 8.805205 39 H 9.001514 7.130689 6.869689 7.025291 7.144932 40 H 7.109824 4.979567 4.552097 4.566370 4.737712 41 H 4.532036 3.894882 2.722456 3.780314 3.654165 42 H 5.438538 6.153183 5.413634 6.115879 6.037337 43 H 4.437173 5.042144 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213214 46 H 6.183937 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818474 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191992 5.722686 10.257944 6.734672 27 C 4.828071 7.187819 6.530108 10.533949 7.362843 28 C 6.071541 8.466841 7.874731 11.876796 8.739045 29 C 6.522948 8.911682 8.507783 12.898492 9.517751 30 C 5.829226 8.135195 7.910535 12.682029 9.047037 31 C 4.500166 6.782133 6.560225 11.426209 7.714654 32 H 7.059449 8.501897 7.733274 10.105410 8.039371 33 H 5.474016 7.182310 7.017439 11.440181 8.010613 34 H 2.469945 4.213725 3.203077 7.088032 3.802406 35 H 2.117645 4.259943 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825399 2.718418 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032714 2.677065 4.580232 2.144417 41 H 4.847867 7.102468 6.268457 9.800979 6.920220 42 H 7.580137 9.971444 9.579789 13.920793 10.586200 43 H 6.474691 8.684829 8.601673 13.554864 9.808988 44 H 3.044559 4.662511 4.599559 9.535243 5.743964 45 H 2.631894 3.929960 3.455314 7.854228 4.314601 46 H 2.745155 4.782298 4.140393 8.473097 5.014332 47 H 2.699077 4.526472 4.395803 9.382332 5.560906 48 H 3.427887 5.713596 5.374940 10.150520 6.475021 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015490 9.053777 8.999348 7.884735 6.674163 27 C 8.706503 9.618783 9.369055 8.138628 7.046381 28 C 10.083493 11.000262 10.732584 9.483810 8.412465 29 C 10.820355 11.833871 11.693962 10.504737 9.356101 30 C 10.279671 11.387047 11.407483 10.316227 9.085442 31 C 8.923702 10.050473 10.126341 9.084731 7.825790 32 H 8.967015 9.530718 9.244691 8.346264 7.705383 33 H 8.978120 10.028439 10.214549 9.380169 8.252421 34 H 5.148999 6.027413 5.843900 4.703090 3.517497 35 H 6.802508 8.064229 8.377822 7.511468 6.139643 36 H 2.909790 4.235112 5.267327 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286206 9.086832 8.704984 7.418138 6.423309 42 H 11.894910 12.899762 12.734084 11.525451 10.396535 43 H 10.990614 12.148199 12.253391 11.212089 9.951470 44 H 6.708049 7.877735 8.206525 7.445298 6.197475 45 H 5.310715 6.356150 6.568085 5.796508 4.630755 46 H 6.362606 7.338371 7.212603 6.061781 4.842070 47 H 6.749159 7.894666 8.044838 7.085342 5.784755 48 H 7.780639 8.868283 8.852730 7.736753 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138042 5.137013 5.711926 6.258448 6.254061 33 H 3.394594 4.308527 4.738275 4.449508 3.558675 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876729 4.949922 4.039021 36 H 7.234979 8.256502 9.528795 9.938564 9.113647 37 H 8.326331 9.154222 10.513591 11.135855 10.472980 38 H 10.034446 10.646281 12.028671 12.830225 12.335264 39 H 8.100625 8.172251 9.469105 10.584160 10.535697 40 H 5.845255 6.097185 7.445387 8.444301 8.269849 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237200 4.263605 45 H 3.443741 4.433333 5.668830 6.124742 5.451743 46 H 3.360044 3.611668 4.716546 5.485218 5.324336 47 H 3.995924 4.610998 5.522544 5.912966 5.448127 48 H 2.664142 3.038843 3.795239 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716737 0.000000 33 H 2.932518 4.152789 0.000000 34 H 4.416178 5.389057 5.246790 0.000000 35 H 2.804369 7.004382 4.399139 3.488491 0.000000 36 H 7.763773 9.349375 8.016270 5.250114 5.199814 37 H 9.098915 9.416088 9.050788 5.696604 6.828911 38 H 10.984138 10.352254 10.832849 7.057454 8.936649 39 H 9.376973 8.350245 9.752601 4.963626 8.038003 40 H 7.066956 7.169746 7.724460 2.690524 5.584987 41 H 3.358331 5.064365 5.007885 3.154416 4.414022 42 H 3.376739 6.941931 5.223287 6.904350 5.947250 43 H 2.129389 6.932708 3.785516 6.532424 4.530593 44 H 2.972099 5.153431 2.541034 3.533788 2.451126 45 H 4.130979 4.682544 3.704991 2.395656 3.255614 46 H 4.353293 7.438529 6.392367 2.552605 3.054035 47 H 4.500943 8.579560 6.691693 3.836881 2.508507 48 H 3.199557 7.594922 5.775279 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263489 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768860 4.285824 4.942320 2.465972 0.000000 41 H 8.175722 8.844687 10.138027 7.347797 5.422110 42 H 10.993770 12.213855 13.900891 11.566156 9.465815 43 H 9.610529 11.099369 13.062743 11.485306 9.182118 44 H 5.522498 6.719706 8.685227 7.982798 5.776880 45 H 4.826550 5.503541 7.206804 6.318180 4.271946 46 H 5.799921 6.801975 8.358386 6.287429 3.970995 47 H 5.429653 6.936467 8.818261 7.500034 5.133419 48 H 6.718190 8.072325 9.856942 7.990553 5.625198 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371374 6.436872 6.187920 4.651680 4.332073 47 H 4.720076 6.816394 6.074732 4.766620 4.906487 48 H 3.315713 5.103961 4.705252 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631204550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232679734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000002 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2978 2430. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000052 0.000005782 0.000002261 2 9 0.000002917 0.000004349 0.000002047 3 9 -0.000002834 -0.000002482 -0.000001278 4 8 -0.000001055 -0.000001367 -0.000000687 5 7 0.000004865 -0.000001310 0.000000095 6 7 0.000004692 -0.000003767 -0.000000930 7 7 0.000007545 -0.000003110 -0.000000324 8 7 -0.000001499 0.000001299 0.000000372 9 7 -0.000003680 -0.000007513 -0.000003371 10 6 0.000006279 -0.000004814 -0.000001098 11 6 0.000006487 -0.000000943 0.000000394 12 6 0.000003178 0.000000591 0.000000621 13 6 0.000000213 0.000000741 0.000000380 14 6 -0.000001136 0.000003232 0.000001092 15 6 -0.000004116 0.000003419 0.000000836 16 6 -0.000000827 0.000003184 0.000001224 17 6 -0.000000235 0.000004088 0.000001559 18 6 -0.000001063 0.000001772 0.000000457 19 6 -0.000003159 -0.000006000 -0.000002626 20 6 -0.000001638 -0.000000230 -0.000000304 21 6 -0.000000880 -0.000000008 -0.000000120 22 6 -0.000001438 -0.000001869 -0.000000870 23 6 -0.000002698 -0.000004008 -0.000001909 24 6 -0.000003466 -0.000004233 -0.000002112 25 6 -0.000002968 -0.000002354 -0.000001276 26 6 0.000000176 0.000000820 0.000000394 27 6 -0.000001249 -0.000000910 -0.000000558 28 6 -0.000001416 -0.000000753 -0.000000492 29 6 -0.000000071 0.000000983 0.000000405 30 6 0.000001395 0.000002761 0.000001181 31 6 0.000001382 0.000002714 0.000001173 32 1 0.000006681 -0.000006804 -0.000001851 33 1 0.000006934 0.000000914 0.000001172 34 1 -0.000001370 -0.000001208 -0.000000608 35 1 -0.000000133 0.000004837 0.000001847 36 1 0.000000129 0.000004948 0.000001935 37 1 0.000000177 0.000001593 0.000000650 38 1 -0.000000779 -0.000001711 -0.000000740 39 1 -0.000004476 -0.000005898 -0.000002823 40 1 -0.000003552 -0.000002541 -0.000001394 41 1 -0.000002351 -0.000002320 -0.000001173 42 1 -0.000000220 0.000001030 0.000000390 43 1 0.000002441 0.000004191 0.000001923 44 1 0.000004123 0.000002386 0.000001412 45 1 0.000003180 0.000000079 0.000000407 46 1 -0.000005133 0.000001787 0.000000086 47 1 -0.000005082 0.000005112 0.000001381 48 1 -0.000004319 0.000003544 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007545 RMS 0.000002833 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 0.000000031 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= 4.77D-11 DEPred=-1.04D-12 R=-4.61D+01 Trust test=-4.61D+01 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 Eigenvalues --- 0.00175 0.00231 0.00310 0.00361 0.00688 Eigenvalues --- 0.00880 0.01136 0.01367 0.01688 0.01755 Eigenvalues --- 0.01819 0.01891 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02240 0.02241 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02308 0.02313 0.02319 0.02335 0.02565 Eigenvalues --- 0.02619 0.02687 0.03857 0.04729 0.04820 Eigenvalues --- 0.04966 0.05126 0.05378 0.05460 0.05592 Eigenvalues --- 0.05697 0.05951 0.05985 0.06567 0.06967 Eigenvalues --- 0.07584 0.08303 0.08538 0.09611 0.12779 Eigenvalues --- 0.14794 0.15554 0.15898 0.15909 0.15994 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16035 0.16092 0.16170 0.16540 0.17130 Eigenvalues --- 0.19200 0.19565 0.20982 0.22052 0.22225 Eigenvalues --- 0.22878 0.22894 0.23110 0.23643 0.24090 Eigenvalues --- 0.24304 0.24692 0.24957 0.25004 0.25050 Eigenvalues --- 0.25294 0.25717 0.25876 0.26527 0.26550 Eigenvalues --- 0.29603 0.30080 0.30529 0.31206 0.32516 Eigenvalues --- 0.33776 0.34622 0.34826 0.34964 0.34997 Eigenvalues --- 0.35052 0.35168 0.35387 0.35855 0.35951 Eigenvalues --- 0.35990 0.36005 0.36045 0.36068 0.36178 Eigenvalues --- 0.36414 0.36495 0.36772 0.37365 0.38518 Eigenvalues --- 0.39303 0.40716 0.41405 0.42447 0.42945 Eigenvalues --- 0.43237 0.43909 0.46105 0.46187 0.47033 Eigenvalues --- 0.47100 0.47359 0.47638 0.47988 0.48337 Eigenvalues --- 0.48846 0.49552 0.50738 0.52156 0.52958 Eigenvalues --- 0.53598 0.53870 0.54610 0.55781 0.60237 Eigenvalues --- 0.63690 0.67430 1.29022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.33216937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75075612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 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-0.00905 D103 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.507306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902639 8.103267 6.707128 2 9 0 -1.697537 11.031080 3.033330 3 9 0 2.321360 9.169069 -0.074005 4 8 0 1.177217 8.315194 4.492720 5 7 0 1.079599 11.286780 4.980638 6 7 0 2.365612 11.070309 5.324542 7 7 0 2.158134 13.025395 4.211688 8 7 0 -0.480596 7.326329 6.511787 9 7 0 3.577265 4.015175 12.028425 10 6 0 2.968227 12.140225 4.843157 11 6 0 0.976828 12.448665 4.315894 12 6 0 0.046939 10.313846 5.240964 13 6 0 0.063463 9.133605 4.239663 14 6 0 -1.258230 8.319406 4.395991 15 6 0 -1.262771 7.089758 3.487165 16 6 0 -1.428026 7.895494 5.824428 17 6 0 -2.170561 7.374846 8.072369 18 6 0 -0.877253 7.027808 7.795489 19 6 0 2.820841 4.525244 11.312944 20 6 0 0.069062 6.385242 8.712453 21 6 0 -0.209570 6.270268 10.078502 22 6 0 0.686208 5.659402 10.933961 23 6 0 1.889850 5.153209 10.432471 24 6 0 2.181568 5.265196 9.070348 25 6 0 1.275855 5.875805 8.223215 26 6 0 0.192923 9.629565 2.812042 27 6 0 1.221429 9.171278 1.995194 28 6 0 1.317932 9.627572 0.693811 29 6 0 0.424512 10.533189 0.153491 30 6 0 -0.603795 11.000372 0.960246 31 6 0 -0.697581 10.542480 2.259120 32 1 0 4.028997 12.289521 4.958765 33 1 0 0.036854 12.824728 3.947824 34 1 0 0.991239 7.853607 5.328400 35 1 0 -2.085157 8.975319 4.125435 36 1 0 -2.727379 7.232247 8.982111 37 1 0 -1.127942 6.671674 10.482402 38 1 0 0.464179 5.577210 11.987844 39 1 0 3.111007 4.872972 8.683951 40 1 0 1.495175 5.957267 7.169221 41 1 0 1.937570 8.464188 2.381876 42 1 0 0.535066 10.864581 -0.868051 43 1 0 -1.328196 11.713699 0.596331 44 1 0 -0.907526 10.831561 5.209669 45 1 0 0.199280 9.921141 6.243410 46 1 0 -0.412474 6.452170 3.721726 47 1 0 -2.178401 6.518461 3.627675 48 1 0 -1.197913 7.387593 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849861 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646907 4.215455 4.784678 0.000000 5 N 5.382727 3.401451 5.619260 3.012958 0.000000 6 N 6.202367 4.664801 5.723721 3.113659 1.348688 7 N 7.487723 4.498002 5.767587 4.819458 2.185705 8 N 2.551095 5.225494 7.390488 2.793354 4.523693 9 N 9.328336 12.568141 13.213960 9.002069 10.430047 10 C 7.364679 5.125917 5.781409 4.238088 2.077062 11 C 6.296885 3.287361 5.642228 4.142102 1.342544 12 C 3.966902 2.903664 5.893421 2.414955 1.442483 13 C 3.993463 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789323 2.437370 3.822639 15 C 3.752936 3.991116 5.463649 2.909703 5.033106 16 C 1.731130 4.206514 7.104323 2.955822 4.301278 17 C 1.711847 6.243694 9.474176 4.990567 5.951939 18 C 2.538372 6.275127 8.760427 4.097133 5.467313 19 C 8.171537 11.458344 12.307608 7.973749 9.425943 20 C 3.975418 7.546994 9.488119 4.770626 6.242813 21 C 4.688142 8.632139 10.857351 6.107853 7.267433 22 C 6.059573 9.846681 11.669054 6.984548 8.201475 23 C 6.748998 10.107719 11.256082 6.766582 8.246192 24 C 6.283997 9.205349 9.943790 5.591591 7.362033 25 C 4.971913 7.896380 8.987911 4.458356 6.311218 26 C 5.204209 2.363694 3.615463 2.349699 2.869733 27 C 6.352237 3.613440 2.343382 2.640544 3.661740 28 C 7.503113 4.066477 1.344111 4.021672 4.602897 29 C 7.741099 3.611712 2.347469 4.931022 4.929339 30 C 6.834073 2.344119 3.602761 4.781272 4.367997 31 C 5.531439 1.355745 4.055088 3.669419 3.334517 32 H 8.284267 6.171236 6.162955 4.913769 3.115271 33 H 6.208589 2.657364 5.895585 4.683294 2.125866 34 H 4.138298 4.753230 5.717136 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011222 36 H 2.442322 7.133001 10.547715 6.047584 6.851577 37 H 4.410409 8.649713 11.382988 6.625044 7.512780 38 H 6.752954 10.705187 12.721587 8.011358 9.059739 39 H 7.106797 9.642297 9.786817 5.758025 7.679718 40 H 4.915244 7.283034 7.966341 3.581142 5.776358 41 H 6.501207 4.497481 2.583700 2.248555 3.931501 42 H 8.765045 4.498112 2.587686 5.970729 5.889136 43 H 7.270208 2.557605 4.499306 5.745326 5.020147 44 H 3.696816 2.323871 6.411459 3.345485 2.051426 45 H 3.625135 3.890307 6.706607 2.569113 2.057796 46 H 4.223703 4.805381 5.409526 2.567568 5.213885 47 H 3.538242 4.576921 6.401251 3.903424 5.931437 48 H 4.648433 3.724790 4.678698 3.272053 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688251 0.000000 9 N 9.807398 12.012467 7.606791 0.000000 10 C 1.318938 1.355924 6.152422 10.863491 0.000000 11 C 2.201354 1.318697 5.760587 11.720459 2.082982 12 C 2.440383 3.587347 3.289155 9.909898 3.468117 13 C 3.198074 4.419781 2.953776 9.960418 4.223935 14 C 4.643480 5.818234 2.463232 10.008119 5.715029 15 C 5.690861 6.889072 3.133067 10.287474 6.726609 16 C 4.972025 6.463541 1.301552 8.865630 6.189320 17 C 6.464044 8.097603 2.300816 7.744370 7.716463 18 C 5.741391 7.617629 1.376351 6.843715 7.045623 19 C 8.882909 11.095927 6.465034 1.159422 9.993388 20 C 6.221088 8.289315 2.455748 5.377766 7.516412 21 C 7.229944 9.255122 3.729635 4.819519 8.483138 22 C 7.972697 10.080346 4.867823 3.501363 9.181861 23 C 7.831307 10.037003 5.070821 2.586418 9.012310 24 C 6.911170 9.155753 4.228666 3.501534 8.108884 25 C 6.047541 8.245448 2.849232 4.820587 7.316548 26 C 3.620633 4.165661 4.409835 11.310034 4.258070 27 C 4.000004 4.543620 5.167237 11.523935 4.469546 28 C 4.962137 4.962520 6.509936 12.848232 5.123863 29 C 5.549426 5.068086 7.178517 13.908213 5.571895 30 C 5.279143 4.722377 6.658332 13.739681 5.397741 31 C 4.365611 4.258227 5.336280 12.502772 4.761111 32 H 2.094545 2.144705 6.883428 10.892610 1.077444 33 H 3.224353 2.147027 6.088847 12.467511 3.140560 34 H 3.498012 5.418125 1.960797 8.143183 4.745422 35 H 5.063219 5.866522 3.314885 10.914362 6.005701 36 H 7.351673 8.954649 3.340567 7.705720 8.582489 37 H 7.626037 9.512620 4.075956 5.620155 8.859162 38 H 8.842464 10.900163 5.825737 3.483232 10.019479 39 H 7.088598 9.347251 4.861776 3.484066 8.221012 40 H 5.504880 7.690576 2.492032 5.631934 6.768266 41 H 3.954032 4.919499 4.919188 10.748870 4.542401 42 H 6.460761 5.753887 8.246988 14.916046 6.337621 43 H 6.034413 5.190939 7.413505 14.629545 6.056130 44 H 3.283844 3.899635 3.763566 10.633527 4.107116 45 H 2.618759 4.195402 2.695794 8.930712 3.814723 46 H 5.622632 7.074982 2.924591 9.531957 6.711238 47 H 6.651822 7.841352 3.442862 10.486502 7.718122 48 H 5.879543 6.795511 4.132780 11.228148 6.760832 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439429 1.547852 0.000000 14 C 4.696029 2.528880 1.560202 0.000000 15 C 5.866897 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892123 2.503785 1.499654 2.477765 17 C 7.054134 4.644554 4.772184 3.903882 4.682890 18 C 6.703052 4.263541 4.238305 3.656495 4.325982 19 C 10.730317 8.835801 8.880959 8.881369 9.192140 20 C 7.544460 5.242677 5.249703 4.912692 5.438176 21 C 8.531576 6.310158 6.508862 6.131035 6.725067 22 C 9.485640 7.381242 7.567795 7.321305 7.829382 23 C 9.563985 7.548526 7.584861 7.508282 7.869340 24 C 8.698187 6.686530 6.541137 6.558202 6.809143 25 C 7.652390 5.486371 5.286950 5.200040 5.508945 26 C 3.289894 2.527690 1.516852 2.516199 3.004239 27 C 4.023275 3.635920 2.525856 3.555028 3.567906 28 C 4.603738 4.771058 3.793516 4.696174 4.572018 29 C 4.615159 5.106178 4.334281 5.072600 5.081095 30 C 3.981996 4.383985 3.832053 4.406837 4.702390 31 C 3.266114 3.081878 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118825 6.635759 7.563461 33 H 1.077242 2.824330 3.702738 4.709143 5.898399 34 H 4.705309 2.636688 1.919508 2.479207 3.009016 35 H 4.634238 2.753523 2.157468 1.089601 2.153844 36 H 7.918697 5.584736 5.821922 4.936882 5.688568 37 H 8.708015 6.489872 6.815596 6.306853 7.009017 38 H 10.312057 8.254102 8.534801 8.253639 8.805209 39 H 9.001431 7.130623 6.869658 7.025292 7.144974 40 H 7.109741 4.979493 4.552058 4.566371 4.737757 41 H 4.532054 3.894882 2.722456 3.780312 3.654162 42 H 5.438544 6.153181 5.413634 6.115879 6.037335 43 H 4.437168 5.042142 4.676266 5.095443 5.453625 44 H 2.639063 1.086283 2.183297 2.663829 4.134526 45 H 3.272351 1.087347 2.157235 2.846550 4.213218 46 H 6.183943 4.175127 2.772159 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088349 48 H 5.818479 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714143 3.014987 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195449 4.257306 1.426996 2.791350 24 C 5.521198 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.192000 5.722689 10.257943 6.734674 27 C 4.828072 7.187825 6.530112 10.533956 7.362848 28 C 6.071541 8.466846 7.874735 11.876804 8.739051 29 C 6.522949 8.911687 8.507786 12.898496 9.517754 30 C 5.829228 8.135201 7.910537 12.682026 9.047038 31 C 4.500167 6.782141 6.560227 11.426204 7.714653 32 H 7.059458 8.501946 7.733300 10.105406 8.039389 33 H 5.474017 7.182323 7.017436 11.440149 8.010600 34 H 2.469948 4.213735 3.203083 7.088033 3.802411 35 H 2.117645 4.259942 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825403 2.718412 2.721981 4.570542 2.155826 38 H 6.851465 5.050177 4.634599 2.667579 3.396648 39 H 6.157542 5.876084 4.619404 2.667718 3.397234 40 H 3.756368 4.032720 2.677067 4.580231 2.144418 41 H 4.847867 7.102473 6.268463 9.800990 6.920227 42 H 7.580138 9.971449 9.579792 13.920798 10.586204 43 H 6.474693 8.684835 8.601674 13.554858 9.808987 44 H 3.044558 4.662530 4.599556 9.535214 5.743951 45 H 2.631903 3.929994 3.455322 7.854200 4.314593 46 H 2.745157 4.782290 4.140401 8.473132 5.014351 47 H 2.699075 4.526451 4.395804 9.382361 5.560918 48 H 3.427887 5.713586 5.374944 10.150547 6.475034 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015505 9.053789 8.999348 7.884721 6.674148 27 C 8.706520 9.618799 9.369061 8.138621 7.046372 28 C 10.083511 11.000279 10.732591 9.483805 8.412458 29 C 10.820370 11.833885 11.693965 10.504729 9.356092 30 C 10.279684 11.387057 11.407481 10.316213 9.085428 31 C 8.923715 10.050482 10.126337 9.084714 7.825773 32 H 8.967083 9.530776 9.244694 8.346212 7.705335 33 H 8.978134 10.028443 10.214521 9.380116 8.252371 34 H 5.149017 6.027429 5.843902 4.703077 3.517480 35 H 6.802510 8.064230 8.377822 7.511466 6.139641 36 H 2.909784 4.235108 5.267328 5.289124 4.294385 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286226 9.086852 8.704994 7.418135 6.423304 42 H 11.894924 12.899776 12.734088 11.525444 10.396527 43 H 10.990625 12.148207 12.253387 11.212073 9.951454 44 H 6.708060 7.877736 8.206500 7.445250 6.197429 45 H 5.310741 6.356161 6.568062 5.796453 4.630700 46 H 6.362614 7.338387 7.212634 6.061824 4.842112 47 H 6.749153 7.894668 8.044863 7.085386 5.784797 48 H 7.780643 8.868294 8.852754 7.736786 6.467241 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138020 5.136986 5.711889 6.258407 6.254024 33 H 3.394617 4.308559 4.738309 4.449538 3.558698 34 H 3.181728 3.591588 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234988 8.256509 9.528800 9.938570 9.113654 37 H 8.326358 9.154249 10.513618 11.135880 10.473005 38 H 10.034466 10.646305 12.028695 12.830246 12.335282 39 H 8.100599 8.172234 9.469090 10.584141 10.535673 40 H 5.845224 6.097160 7.445367 8.444279 8.269823 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899034 4.197838 5.176411 5.237203 4.263608 45 H 3.443740 4.433331 5.668828 6.124740 5.451742 46 H 3.360040 3.611662 4.716540 5.485213 5.324333 47 H 3.995923 4.610996 5.522542 5.912965 5.448127 48 H 2.664141 3.038842 3.795238 4.214880 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716709 0.000000 33 H 2.932537 4.152789 0.000000 34 H 4.416178 5.389057 5.246798 0.000000 35 H 2.804370 7.004374 4.399139 3.488492 0.000000 36 H 7.763783 9.349436 8.016288 5.250125 5.199813 37 H 9.098940 9.416199 9.050831 5.696634 6.828915 38 H 10.984154 10.352343 10.832868 7.057476 8.936651 39 H 9.376945 8.350145 9.752525 4.963600 8.037999 40 H 7.066926 7.169646 7.724385 2.690480 5.584984 41 H 3.358331 5.064346 5.007917 3.154418 4.414021 42 H 3.376739 6.941886 5.223317 6.904351 5.947250 43 H 2.129389 6.932670 3.785532 6.532424 4.530594 44 H 2.972101 5.153432 2.541028 3.533782 2.451125 45 H 4.130978 4.682550 3.704985 2.395650 3.255618 46 H 4.353290 7.438521 6.392379 2.552614 3.054035 47 H 4.500944 8.579553 6.691700 3.836887 2.508507 48 H 3.199556 7.594907 5.775293 3.652360 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263474 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304112 4.943526 4.291545 0.000000 40 H 4.768869 4.285825 4.942319 2.465971 0.000000 41 H 8.175728 8.844716 10.138054 7.347784 5.422088 42 H 10.993775 12.213880 13.900912 11.566140 9.465796 43 H 9.610537 11.099393 13.062758 11.485280 9.182092 44 H 5.522521 6.719744 8.685242 7.982732 5.776812 45 H 4.826590 5.503600 7.206832 6.318101 4.271858 46 H 5.799909 6.801972 8.358395 6.287484 3.971055 47 H 5.429626 6.936442 8.818254 7.500093 5.133483 48 H 6.718176 8.072321 9.856948 7.990595 5.625240 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246667 4.715720 0.000000 45 H 4.478371 7.181623 6.118492 1.767061 0.000000 46 H 3.371368 6.436867 6.187918 4.651679 4.332077 47 H 4.720073 6.816394 6.074734 4.766619 4.906492 48 H 3.315713 5.103959 4.705250 4.427657 4.777054 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629957803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231432996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000001 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3464 3287. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000161 0.000005786 0.000002272 2 9 0.000002917 0.000004355 0.000002035 3 9 -0.000002828 -0.000002471 -0.000001298 4 8 -0.000001124 -0.000001369 -0.000000542 5 7 0.000004700 -0.000001313 0.000000126 6 7 0.000004692 -0.000003760 -0.000000891 7 7 0.000007463 -0.000003185 -0.000000298 8 7 -0.000001469 0.000001309 0.000000270 9 7 -0.000003689 -0.000007514 -0.000003398 10 6 0.000006345 -0.000004762 -0.000001109 11 6 0.000006593 -0.000000925 0.000000299 12 6 0.000003188 0.000000569 0.000000594 13 6 0.000000287 0.000000879 0.000000314 14 6 -0.000001137 0.000003224 0.000001140 15 6 -0.000004126 0.000003436 0.000000863 16 6 -0.000000971 0.000003177 0.000001095 17 6 -0.000000278 0.000004150 0.000001609 18 6 -0.000001149 0.000001709 0.000000537 19 6 -0.000003206 -0.000005981 -0.000002635 20 6 -0.000001640 -0.000000221 -0.000000234 21 6 -0.000000850 -0.000000019 -0.000000089 22 6 -0.000001395 -0.000001838 -0.000000914 23 6 -0.000002711 -0.000004001 -0.000001883 24 6 -0.000003528 -0.000004257 -0.000002111 25 6 -0.000002887 -0.000002411 -0.000001275 26 6 0.000000145 0.000000864 0.000000293 27 6 -0.000001324 -0.000000895 -0.000000467 28 6 -0.000001369 -0.000000805 -0.000000500 29 6 -0.000000099 0.000001035 0.000000374 30 6 0.000001346 0.000002749 0.000001271 31 6 0.000001497 0.000002587 0.000001163 32 1 0.000006681 -0.000006791 -0.000001833 33 1 0.000006959 0.000000878 0.000001181 34 1 -0.000001332 -0.000001173 -0.000000695 35 1 -0.000000119 0.000004819 0.000001862 36 1 0.000000164 0.000004931 0.000001948 37 1 0.000000192 0.000001654 0.000000655 38 1 -0.000000763 -0.000001684 -0.000000740 39 1 -0.000004480 -0.000005932 -0.000002830 40 1 -0.000003570 -0.000002565 -0.000001416 41 1 -0.000002351 -0.000002292 -0.000001168 42 1 -0.000000205 0.000001031 0.000000367 43 1 0.000002425 0.000004197 0.000001918 44 1 0.000004155 0.000002365 0.000001436 45 1 0.000003210 0.000000048 0.000000396 46 1 -0.000005142 0.000001783 0.000000076 47 1 -0.000005075 0.000005111 0.000001378 48 1 -0.000004303 0.000003519 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007514 RMS 0.000002834 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 0.000000034 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= -3.82D-11 DEPred=-1.51D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 Eigenvalues --- 0.00213 0.00229 0.00286 0.00351 0.00699 Eigenvalues --- 0.00882 0.01136 0.01366 0.01690 0.01752 Eigenvalues --- 0.01823 0.01895 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02241 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02293 Eigenvalues --- 0.02308 0.02313 0.02319 0.02336 0.02558 Eigenvalues --- 0.02615 0.02686 0.03875 0.04730 0.04814 Eigenvalues --- 0.04967 0.05126 0.05369 0.05457 0.05589 Eigenvalues --- 0.05697 0.05936 0.05990 0.06557 0.06947 Eigenvalues --- 0.07579 0.08282 0.08514 0.09608 0.12779 Eigenvalues --- 0.14736 0.15528 0.15899 0.15910 0.15993 Eigenvalues --- 0.16001 0.16002 0.16002 0.16007 0.16013 Eigenvalues --- 0.16031 0.16088 0.16169 0.16531 0.17132 Eigenvalues --- 0.19198 0.19552 0.21079 0.22054 0.22235 Eigenvalues --- 0.22880 0.22921 0.23122 0.23644 0.24071 Eigenvalues --- 0.24311 0.24683 0.24954 0.25003 0.25058 Eigenvalues --- 0.25294 0.25734 0.25866 0.26483 0.26556 Eigenvalues --- 0.29551 0.30068 0.30512 0.31173 0.32490 Eigenvalues --- 0.33773 0.34689 0.34879 0.34994 0.35003 Eigenvalues --- 0.35052 0.35202 0.35452 0.35855 0.35951 Eigenvalues --- 0.35991 0.36005 0.36046 0.36067 0.36175 Eigenvalues --- 0.36414 0.36495 0.36812 0.37382 0.38617 Eigenvalues --- 0.39285 0.40656 0.41377 0.42444 0.42943 Eigenvalues --- 0.43214 0.43886 0.46085 0.46184 0.47006 Eigenvalues --- 0.47076 0.47353 0.47633 0.48000 0.48325 Eigenvalues --- 0.48845 0.49524 0.50750 0.52182 0.52911 Eigenvalues --- 0.53558 0.53794 0.54606 0.55766 0.60284 Eigenvalues --- 0.63658 0.67909 1.29001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.42227796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13028301D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 -0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34686 -0.00000 0.00000 -0.00002 -0.00002 -1.34688 D15 2.79772 -0.00000 0.00000 -0.00002 -0.00002 2.79770 D16 0.75078 -0.00000 0.00000 -0.00002 -0.00002 0.75076 D17 1.70849 -0.00000 0.00000 -0.00002 -0.00002 1.70847 D18 -0.43012 -0.00000 0.00000 -0.00002 -0.00002 -0.43014 D19 -2.47706 -0.00000 0.00000 -0.00002 -0.00002 -2.47708 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D26 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 -0.00001 -0.00001 -3.13867 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D29 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0.00000 0.00000 0.00000 0.00214 D84 3.13682 -0.00000 0.00000 0.00000 0.00000 3.13682 D85 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12366 -0.00000 0.00000 0.00000 0.00000 -3.12365 D88 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D89 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D90 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D91 0.00343 0.00000 0.00000 0.00000 0.00000 0.00344 D92 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13566 D93 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D94 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D96 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 0.00000 -0.00000 -0.00000 0.00537 D101 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.222269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902623 8.103303 6.707139 2 9 0 -1.697554 11.031060 3.033310 3 9 0 2.321386 9.169083 -0.073990 4 8 0 1.177223 8.315216 4.492733 5 7 0 1.079574 11.286796 4.980645 6 7 0 2.365580 11.070343 5.324588 7 7 0 2.158114 13.025408 4.211695 8 7 0 -0.480595 7.326320 6.511782 9 7 0 3.577255 4.015124 12.028400 10 6 0 2.968198 12.140256 4.843201 11 6 0 0.976810 12.448669 4.315878 12 6 0 0.046916 10.313856 5.240961 13 6 0 0.063461 9.133612 4.239664 14 6 0 -1.258225 8.319399 4.395988 15 6 0 -1.262746 7.089746 3.487169 16 6 0 -1.428022 7.895495 5.824427 17 6 0 -2.170544 7.374883 8.072381 18 6 0 -0.877245 7.027819 7.795491 19 6 0 2.820834 4.525205 11.312924 20 6 0 0.069067 6.385242 8.712450 21 6 0 -0.209532 6.270326 10.078511 22 6 0 0.686242 5.659448 10.933965 23 6 0 1.889847 5.153184 10.432456 24 6 0 2.181533 5.265115 9.070322 25 6 0 1.275824 5.875737 8.223195 26 6 0 0.192924 9.629567 2.812041 27 6 0 1.221442 9.171289 1.995202 28 6 0 1.317947 9.627577 0.693817 29 6 0 0.424519 10.533181 0.153487 30 6 0 -0.603800 11.000355 0.960233 31 6 0 -0.697587 10.542467 2.259109 32 1 0 4.028963 12.289565 4.958835 33 1 0 0.036842 12.824715 3.947777 34 1 0 0.991242 7.853622 5.328408 35 1 0 -2.085157 8.975301 4.125423 36 1 0 -2.727355 7.232299 8.982129 37 1 0 -1.127875 6.671789 10.482423 38 1 0 0.464239 5.577300 11.987856 39 1 0 3.110943 4.872836 8.683912 40 1 0 1.495118 5.957156 7.169192 41 1 0 1.937589 8.464209 2.381893 42 1 0 0.535075 10.864569 -0.868056 43 1 0 -1.328207 11.713670 0.596311 44 1 0 -0.907552 10.831564 5.209653 45 1 0 0.199249 9.921155 6.243409 46 1 0 -0.412445 6.452167 3.721742 47 1 0 -2.178372 6.518442 3.627674 48 1 0 -1.197880 7.387575 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849842 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215455 4.784679 0.000000 5 N 5.382685 3.401464 5.619265 3.012952 0.000000 6 N 6.202317 4.664821 5.723756 3.113664 1.348688 7 N 7.487684 4.498021 5.767581 4.819444 2.185705 8 N 2.551095 5.225500 7.390485 2.793355 4.523702 9 N 9.328335 12.568158 13.213945 9.002067 10.430075 10 C 7.364631 5.125940 5.781435 4.238084 2.077062 11 C 6.296851 3.287373 5.642208 4.142086 1.342544 12 C 3.966864 2.903666 5.893421 2.414954 1.442483 13 C 3.993448 2.856006 4.868993 1.405091 2.493539 14 C 2.844673 3.066432 5.789325 2.437372 3.822640 15 C 3.752959 3.991115 5.463652 2.909704 5.033106 16 C 1.731130 4.206512 7.104323 2.955821 4.301271 17 C 1.711847 6.243683 9.474173 4.990556 5.951904 18 C 2.538372 6.275126 8.760422 4.097126 5.467302 19 C 8.171536 11.458359 12.307594 7.973748 9.425967 20 C 3.975418 7.547000 9.488111 4.770621 6.242814 21 C 4.688143 8.632129 10.857330 6.107829 7.267393 22 C 6.059574 9.846677 11.669032 6.984528 8.201449 23 C 6.748997 10.107731 11.256069 6.766579 8.246210 24 C 6.283994 9.205376 9.943791 5.591608 7.362093 25 C 4.971910 7.896406 8.987914 4.458377 6.311276 26 C 5.204198 2.363694 3.615463 2.349699 2.869738 27 C 6.352232 3.613440 2.343382 2.640545 3.661743 28 C 7.503110 4.066477 1.344111 4.021673 4.602903 29 C 7.741094 3.611711 2.347469 4.931022 4.929349 30 C 6.834064 2.344118 3.602760 4.781272 4.368009 31 C 5.531426 1.355745 4.055088 3.669419 3.334529 32 H 8.284216 6.171262 6.162999 4.913769 3.115271 33 H 6.208564 2.657363 5.895540 4.683271 2.125865 34 H 4.138287 4.753231 5.717134 0.972631 3.451872 35 H 2.844977 2.359891 6.090175 3.348694 4.011226 36 H 2.442324 7.132988 10.547711 6.047571 6.851535 37 H 4.410411 8.649685 11.382958 6.625006 7.512701 38 H 6.752956 10.705173 12.721558 8.011329 9.059690 39 H 7.106794 9.642337 9.786827 5.758059 7.679813 40 H 4.915238 7.283074 7.966359 3.581192 5.776459 41 H 6.501205 4.497481 2.583700 2.248555 3.931500 42 H 8.765041 4.498112 2.587686 5.970729 5.889147 43 H 7.270197 2.557605 4.499306 5.745326 5.020162 44 H 3.696780 2.323870 6.411456 3.345485 2.051427 45 H 3.625085 3.890306 6.706610 2.569113 2.057795 46 H 4.223722 4.805383 5.409533 2.567571 5.213885 47 H 3.538281 4.576918 6.401253 3.903427 5.931437 48 H 4.648455 3.724791 4.678698 3.272051 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850552 6.688258 0.000000 9 N 9.807413 12.012495 7.606788 0.000000 10 C 1.318938 1.355924 6.152424 10.863508 0.000000 11 C 2.201354 1.318697 5.760597 11.720493 2.082982 12 C 2.440382 3.587346 3.289169 9.909926 3.468117 13 C 3.198083 4.419777 2.953781 9.960425 4.223939 14 C 4.643485 5.818235 2.463229 10.008114 5.715033 15 C 5.690870 6.889071 3.133052 10.287445 6.726616 16 C 4.972014 6.463535 1.301552 8.865628 6.189310 17 C 6.463993 8.097568 2.300816 7.744369 7.716415 18 C 5.741366 7.617616 1.376351 6.843713 7.045599 19 C 8.882920 11.095950 6.465032 1.159422 9.993400 20 C 6.221073 8.289314 2.455748 5.377765 7.516398 21 C 7.229879 9.255075 3.729631 4.819519 8.483073 22 C 7.972645 10.080312 4.867820 3.501363 9.181808 23 C 7.831310 10.037019 5.070819 2.586418 9.012314 24 C 6.911228 9.155816 4.228666 3.501534 8.108944 25 C 6.047597 8.245506 2.849233 4.820586 7.316604 26 C 3.620657 4.165661 4.409837 11.310036 4.258088 27 C 4.000033 4.543614 5.167237 11.523929 4.469566 28 C 4.962171 4.962519 6.509935 12.848224 5.123892 29 C 5.549463 5.068096 7.178517 13.908211 5.571930 30 C 5.279177 4.722394 6.658334 13.739686 5.397776 31 C 4.365639 4.258240 5.336283 12.502780 4.761138 32 H 2.094546 2.144705 6.883427 10.892619 1.077444 33 H 3.224353 2.147027 6.088860 12.467553 3.140560 34 H 3.498016 5.418118 1.960797 8.143182 4.745420 35 H 5.063226 5.866528 3.314886 10.914362 6.005709 36 H 7.351610 8.954605 3.340567 7.705718 8.582430 37 H 7.625927 9.512530 4.075950 5.620157 8.859050 38 H 8.842384 10.900101 5.825733 3.483232 10.019396 39 H 7.088703 9.347355 4.861777 3.484065 8.221121 40 H 5.504993 7.690679 2.492035 5.631934 6.768377 41 H 3.954056 4.919485 4.919186 10.748858 4.542412 42 H 6.460799 5.753898 8.246987 14.916042 6.337659 43 H 6.034446 5.190963 7.413507 14.629553 6.056166 44 H 3.283842 3.899638 3.763585 10.633562 4.107116 45 H 2.618751 4.195402 2.695808 8.930747 3.814718 46 H 5.622641 7.074979 2.924570 9.531917 6.711243 47 H 6.651829 7.841352 3.442847 10.486469 7.718127 48 H 5.879557 6.795511 4.132767 11.228116 6.760843 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439421 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892119 2.503783 1.499654 2.477765 17 C 7.054109 4.644527 4.772172 3.903883 4.682902 18 C 6.703047 4.263537 4.238302 3.656493 4.325978 19 C 10.730347 8.835827 8.880964 8.881364 9.192113 20 C 7.544467 5.242685 5.249704 4.912689 5.438163 21 C 8.531545 6.310134 6.508845 6.131029 6.725064 22 C 9.485622 7.381230 7.567783 7.321300 7.829373 23 C 9.564009 7.548547 7.584865 7.508277 7.869316 24 C 8.698249 6.686583 6.541159 6.558200 6.809107 25 C 7.652448 5.486423 5.286974 5.200038 5.508910 26 C 3.289884 2.527690 1.516852 2.516200 3.004241 27 C 4.023257 3.635920 2.525856 3.555030 3.567909 28 C 4.603722 4.771059 3.793516 4.696175 4.572020 29 C 4.615151 5.106180 4.334281 5.072600 5.081096 30 C 3.981996 4.383987 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118833 6.635765 7.563471 33 H 1.077242 2.824330 3.702722 4.709137 5.898386 34 H 4.705303 2.636693 1.919509 2.479205 3.009008 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918664 5.584704 5.821909 4.936884 5.688584 37 H 8.707945 6.489816 6.815562 6.306845 7.009026 38 H 10.312016 8.254073 8.534779 8.253632 8.805206 39 H 9.001527 7.130700 6.869694 7.025291 7.144927 40 H 7.109837 4.979578 4.552103 4.566371 4.737706 41 H 4.532032 3.894882 2.722456 3.780314 3.654166 42 H 5.438536 6.153183 5.413634 6.115879 6.037336 43 H 4.437174 5.042144 4.676266 5.095441 5.453624 44 H 2.639068 1.086283 2.183297 2.663832 4.134528 45 H 3.272354 1.087347 2.157234 2.846545 4.213213 46 H 6.183936 4.175127 2.772161 2.157894 1.088367 47 H 6.752510 4.686126 3.498495 2.163429 1.088348 48 H 5.818472 4.236237 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218343 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195447 4.257304 1.426996 2.791349 24 C 5.521198 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257945 6.734672 27 C 4.828071 7.187819 6.530107 10.533950 7.362842 28 C 6.071541 8.466841 7.874730 11.876797 8.739045 29 C 6.522948 8.911682 8.507783 12.898493 9.517751 30 C 5.829226 8.135194 7.910535 12.682030 9.047037 31 C 4.500165 6.782132 6.560225 11.426211 7.714654 32 H 7.059447 8.501891 7.733271 10.105410 8.039368 33 H 5.474017 7.182310 7.017440 11.440187 8.010616 34 H 2.469945 4.213724 3.203076 7.088032 3.802406 35 H 2.117646 4.259943 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718418 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157543 5.876080 4.619404 2.667717 3.397234 40 H 3.756368 4.032713 2.677065 4.580232 2.144417 41 H 4.847867 7.102467 6.268457 9.800979 6.920219 42 H 7.580137 9.971444 9.579788 13.920794 10.586200 43 H 6.474691 8.684828 8.601672 13.554865 9.808988 44 H 3.044559 4.662510 4.599561 9.535247 5.743967 45 H 2.631893 3.929956 3.455314 7.854233 4.314602 46 H 2.745155 4.782298 4.140392 8.473094 5.014330 47 H 2.699078 4.526475 4.395804 9.382330 5.560906 48 H 3.427888 5.713597 5.374939 10.150517 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782820 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015488 9.053775 8.999349 7.884738 6.674166 27 C 8.706500 9.618781 9.369055 8.138630 7.046383 28 C 10.083491 11.000260 10.732584 9.483812 8.412467 29 C 10.820353 11.833869 11.693962 10.504740 9.356104 30 C 10.279669 11.387046 11.407484 10.316230 9.085444 31 C 8.923700 10.050472 10.126342 9.084735 7.825793 32 H 8.967004 9.530709 9.244690 8.346270 7.705389 33 H 8.978119 10.028439 10.214553 9.380177 8.252428 34 H 5.148996 6.027412 5.843900 4.703093 3.517500 35 H 6.802508 8.064228 8.377823 7.511468 6.139644 36 H 2.909790 4.235112 5.267326 5.289118 4.294378 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086830 8.704984 7.418140 6.423311 42 H 11.894907 12.899761 12.734084 11.525453 10.396537 43 H 10.990612 12.148198 12.253392 11.212092 9.951472 44 H 6.708047 7.877735 8.206529 7.445305 6.197482 45 H 5.310712 6.356148 6.568089 5.796516 4.630764 46 H 6.362605 7.338370 7.212600 6.061776 4.842065 47 H 6.749161 7.894667 8.044837 7.085338 5.784751 48 H 7.780639 8.868282 8.852727 7.736749 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138045 5.137017 5.711932 6.258456 6.254068 33 H 3.394588 4.308520 4.738267 4.449501 3.558670 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949922 4.039020 36 H 7.234978 8.256502 9.528795 9.938563 9.113646 37 H 8.326326 9.154218 10.513587 11.135851 10.472976 38 H 10.034443 10.646278 12.028669 12.830222 12.335262 39 H 8.100629 8.172255 9.469108 10.584164 10.535702 40 H 5.845261 6.097189 7.445391 8.444305 8.269853 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197836 5.176408 5.237200 4.263605 45 H 3.443741 4.433333 5.668831 6.124742 5.451744 46 H 3.360045 3.611669 4.716547 5.485219 5.324337 47 H 3.995923 4.610997 5.522543 5.912964 5.448125 48 H 2.664141 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716743 0.000000 33 H 2.932514 4.152789 0.000000 34 H 4.416178 5.389056 5.246788 0.000000 35 H 2.804369 7.004383 4.399139 3.488491 0.000000 36 H 7.763773 9.349367 8.016271 5.250113 5.199815 37 H 9.098911 9.416072 9.050782 5.696600 6.828909 38 H 10.984136 10.352241 10.832846 7.057451 8.936649 39 H 9.376978 8.350259 9.752613 4.963630 8.038004 40 H 7.066961 7.169760 7.724471 2.690531 5.584988 41 H 3.358331 5.064368 5.007878 3.154416 4.414023 42 H 3.376739 6.941939 5.223280 6.904350 5.947249 43 H 2.129389 6.932716 3.785513 6.532424 4.530592 44 H 2.972099 5.153431 2.541036 3.533788 2.451126 45 H 4.130979 4.682543 3.704992 2.395657 3.255613 46 H 4.353293 7.438530 6.392365 2.552605 3.054035 47 H 4.500942 8.579561 6.691691 3.836881 2.508506 48 H 3.199556 7.594923 5.775275 3.652350 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263491 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304104 4.943526 4.291545 0.000000 40 H 4.768858 4.285824 4.942320 2.465973 0.000000 41 H 8.175722 8.844683 10.138024 7.347800 5.422115 42 H 10.993770 12.213851 13.900888 11.566160 9.465819 43 H 9.610528 11.099365 13.062741 11.485311 9.182123 44 H 5.522496 6.719700 8.685225 7.982808 5.776891 45 H 4.826546 5.503533 7.206800 6.318192 4.271960 46 H 5.799921 6.801976 8.358385 6.287423 3.970987 47 H 5.429656 6.936471 8.818264 7.500028 5.133412 48 H 6.718191 8.072326 9.856942 7.990548 5.625193 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371376 6.436873 6.187920 4.651681 4.332073 47 H 4.720076 6.816392 6.074730 4.766620 4.906487 48 H 3.315712 5.103960 4.705251 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630670961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232146151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000002 0.000018 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 95. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2235 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 95. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000097 0.000005759 0.000002257 2 9 0.000002934 0.000004361 0.000002035 3 9 -0.000002835 -0.000002482 -0.000001281 4 8 -0.000001043 -0.000001345 -0.000000724 5 7 0.000004934 -0.000001296 0.000000116 6 7 0.000004643 -0.000003820 -0.000000955 7 7 0.000007501 -0.000003118 -0.000000321 8 7 -0.000001487 0.000001308 0.000000307 9 7 -0.000003686 -0.000007510 -0.000003381 10 6 0.000006239 -0.000004769 -0.000001089 11 6 0.000006500 -0.000001001 0.000000400 12 6 0.000003260 0.000000642 0.000000617 13 6 0.000000117 0.000000634 0.000000335 14 6 -0.000001079 0.000003307 0.000001107 15 6 -0.000004160 0.000003424 0.000000835 16 6 -0.000000872 0.000003212 0.000001191 17 6 -0.000000304 0.000004100 0.000001536 18 6 -0.000001050 0.000001773 0.000000552 19 6 -0.000003187 -0.000005969 -0.000002638 20 6 -0.000001618 -0.000000249 -0.000000300 21 6 -0.000000884 -0.000000012 -0.000000117 22 6 -0.000001428 -0.000001882 -0.000000896 23 6 -0.000002647 -0.000004046 -0.000001904 24 6 -0.000003459 -0.000004240 -0.000002042 25 6 -0.000002985 -0.000002333 -0.000001289 26 6 0.000000189 0.000000815 0.000000367 27 6 -0.000001283 -0.000000909 -0.000000493 28 6 -0.000001376 -0.000000769 -0.000000489 29 6 -0.000000064 0.000000983 0.000000382 30 6 0.000001354 0.000002771 0.000001236 31 6 0.000001377 0.000002720 0.000001176 32 1 0.000006684 -0.000006811 -0.000001853 33 1 0.000006945 0.000000950 0.000001178 34 1 -0.000001374 -0.000001227 -0.000000583 35 1 -0.000000116 0.000004822 0.000001853 36 1 0.000000133 0.000004966 0.000001927 37 1 0.000000185 0.000001578 0.000000648 38 1 -0.000000773 -0.000001708 -0.000000735 39 1 -0.000004485 -0.000005898 -0.000002820 40 1 -0.000003550 -0.000002541 -0.000001412 41 1 -0.000002354 -0.000002315 -0.000001172 42 1 -0.000000214 0.000001034 0.000000374 43 1 0.000002446 0.000004188 0.000001921 44 1 0.000004090 0.000002403 0.000001395 45 1 0.000003177 0.000000076 0.000000425 46 1 -0.000005103 0.000001782 0.000000091 47 1 -0.000005074 0.000005105 0.000001381 48 1 -0.000004318 0.000003539 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007510 RMS 0.000002833 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 0.000000034 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= 4.00D-11 DEPred=-2.22D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- 0.00173 0.00230 0.00308 0.00364 0.00695 Eigenvalues --- 0.00887 0.01139 0.01378 0.01690 0.01754 Eigenvalues --- 0.01825 0.01900 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02240 0.02244 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02308 0.02314 0.02319 0.02336 0.02565 Eigenvalues --- 0.02615 0.02687 0.03868 0.04733 0.04827 Eigenvalues --- 0.04969 0.05126 0.05378 0.05468 0.05591 Eigenvalues --- 0.05697 0.05953 0.05987 0.06584 0.06991 Eigenvalues --- 0.07589 0.08351 0.08528 0.09623 0.12800 Eigenvalues --- 0.14834 0.15567 0.15903 0.15912 0.15994 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16016 Eigenvalues --- 0.16034 0.16093 0.16191 0.16542 0.17190 Eigenvalues --- 0.19184 0.19566 0.21130 0.22057 0.22232 Eigenvalues --- 0.22888 0.22966 0.23160 0.23647 0.24094 Eigenvalues --- 0.24310 0.24662 0.24975 0.25003 0.25057 Eigenvalues --- 0.25311 0.25754 0.25871 0.26513 0.26573 Eigenvalues --- 0.29596 0.30072 0.30515 0.31200 0.32514 Eigenvalues --- 0.33803 0.34712 0.34951 0.34996 0.35053 Eigenvalues --- 0.35099 0.35236 0.35458 0.35857 0.35951 Eigenvalues --- 0.35991 0.36006 0.36045 0.36072 0.36179 Eigenvalues --- 0.36413 0.36495 0.36825 0.37426 0.38902 Eigenvalues --- 0.39267 0.40659 0.41467 0.42438 0.42955 Eigenvalues --- 0.43257 0.43903 0.46080 0.46186 0.47074 Eigenvalues --- 0.47174 0.47419 0.47634 0.48005 0.48344 Eigenvalues --- 0.48846 0.49633 0.50755 0.52298 0.53025 Eigenvalues --- 0.53599 0.53796 0.54641 0.55806 0.60351 Eigenvalues --- 0.63677 0.68413 1.29112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.12563633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72789154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -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 0.000047 0.000004 NO Predicted change in Energy=-2.237964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902640 8.103265 6.707127 2 9 0 -1.697535 11.031081 3.033333 3 9 0 2.321360 9.169071 -0.074006 4 8 0 1.177216 8.315189 4.492718 5 7 0 1.079601 11.286778 4.980637 6 7 0 2.365615 11.070305 5.324533 7 7 0 2.158132 13.025396 4.211689 8 7 0 -0.480596 7.326329 6.511787 9 7 0 3.577266 4.015181 12.028427 10 6 0 2.968228 12.140222 4.843150 11 6 0 0.976826 12.448666 4.315899 12 6 0 0.046941 10.313843 5.240965 13 6 0 0.063464 9.133602 4.239662 14 6 0 -1.258231 8.319405 4.395991 15 6 0 -1.262773 7.089758 3.487164 16 6 0 -1.428027 7.895493 5.824427 17 6 0 -2.170562 7.374844 8.072368 18 6 0 -0.877254 7.027807 7.795489 19 6 0 2.820842 4.525249 11.312946 20 6 0 0.069062 6.385242 8.712453 21 6 0 -0.209572 6.270266 10.078502 22 6 0 0.686207 5.659402 10.933962 23 6 0 1.889850 5.153211 10.432472 24 6 0 2.181569 5.265201 9.070350 25 6 0 1.275856 5.875808 8.223216 26 6 0 0.192923 9.629564 2.812042 27 6 0 1.221429 9.171278 1.995193 28 6 0 1.317932 9.627573 0.693811 29 6 0 0.424514 10.533192 0.153493 30 6 0 -0.603794 11.000375 0.960248 31 6 0 -0.697579 10.542481 2.259122 32 1 0 4.028999 12.289518 4.958752 33 1 0 0.036850 12.824731 3.947836 34 1 0 0.991239 7.853603 5.328398 35 1 0 -2.085157 8.975319 4.125434 36 1 0 -2.727381 7.232245 8.982109 37 1 0 -1.127946 6.671670 10.482401 38 1 0 0.464176 5.577208 11.987844 39 1 0 3.111010 4.872979 8.683953 40 1 0 1.495177 5.957271 7.169222 41 1 0 1.937569 8.464186 2.381875 42 1 0 0.535067 10.864586 -0.868049 43 1 0 -1.328194 11.713703 0.596335 44 1 0 -0.907524 10.831557 5.209672 45 1 0 0.199284 9.921137 6.243410 46 1 0 -0.412477 6.452168 3.721725 47 1 0 -2.178404 6.518462 3.627674 48 1 0 -1.197915 7.387593 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849861 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646907 4.215455 4.784678 0.000000 5 N 5.382728 3.401449 5.619258 3.012960 0.000000 6 N 6.202371 4.664796 5.723712 3.113659 1.348688 7 N 7.487723 4.497998 5.767588 4.819462 2.185704 8 N 2.551095 5.225492 7.390489 2.793354 4.523692 9 N 9.328336 12.568138 13.213961 9.002068 10.430043 10 C 7.364682 5.125912 5.781401 4.238090 2.077062 11 C 6.296884 3.287359 5.642232 4.142107 1.342544 12 C 3.966903 2.903664 5.893420 2.414955 1.442483 13 C 3.993463 2.856006 4.868993 1.405091 2.493540 14 C 2.844670 3.066433 5.789324 2.437370 3.822639 15 C 3.752935 3.991116 5.463651 2.909703 5.033106 16 C 1.731130 4.206513 7.104324 2.955822 4.301278 17 C 1.711847 6.243693 9.474177 4.990567 5.951940 18 C 2.538372 6.275125 8.760428 4.097133 5.467312 19 C 8.171537 11.458341 12.307609 7.973749 9.425940 20 C 3.975418 7.546992 9.488120 4.770626 6.242812 21 C 4.688142 8.632137 10.857352 6.107853 7.267433 22 C 6.059573 9.846679 11.669055 6.984548 8.201475 23 C 6.748998 10.107717 11.256083 6.766582 8.246190 24 C 6.283997 9.205346 9.943791 5.591589 7.362029 25 C 4.971913 7.896377 8.987911 4.458355 6.311215 26 C 5.204209 2.363694 3.615463 2.349699 2.869731 27 C 6.352237 3.613440 2.343382 2.640544 3.661739 28 C 7.503114 4.066477 1.344111 4.021672 4.602895 29 C 7.741099 3.611712 2.347469 4.931022 4.929336 30 C 6.834073 2.344119 3.602761 4.781272 4.367993 31 C 5.531439 1.355745 4.055088 3.669419 3.334515 32 H 8.284271 6.171230 6.162944 4.913770 3.115271 33 H 6.208585 2.657364 5.895596 4.683299 2.125866 34 H 4.138299 4.753229 5.717136 0.972631 3.451873 35 H 2.844977 2.359892 6.090175 3.348693 4.011222 36 H 2.442322 7.132999 10.547716 6.047585 6.851578 37 H 4.410409 8.649712 11.382990 6.625046 7.512782 38 H 6.752954 10.705185 12.721589 8.011359 9.059739 39 H 7.106798 9.642293 9.786818 5.758022 7.679712 40 H 4.915244 7.283031 7.966341 3.581139 5.776353 41 H 6.501208 4.497481 2.583700 2.248555 3.931501 42 H 8.765045 4.498112 2.587686 5.970729 5.889133 43 H 7.270208 2.557605 4.499306 5.745326 5.020144 44 H 3.696815 2.323871 6.411459 3.345485 2.051426 45 H 3.625138 3.890307 6.706605 2.569113 2.057797 46 H 4.223702 4.805382 5.409528 2.567567 5.213885 47 H 3.538241 4.576921 6.401253 3.903424 5.931437 48 H 4.648432 3.724791 4.678699 3.272052 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688251 0.000000 9 N 9.807398 12.012465 7.606791 0.000000 10 C 1.318938 1.355924 6.152423 10.863491 0.000000 11 C 2.201354 1.318697 5.760585 11.720454 2.082982 12 C 2.440383 3.587347 3.289153 9.909893 3.468117 13 C 3.198072 4.419782 2.953775 9.960417 4.223934 14 C 4.643479 5.818234 2.463232 10.008120 5.715029 15 C 5.690860 6.889073 3.133068 10.287477 6.726609 16 C 4.972026 6.463541 1.301552 8.865630 6.189321 17 C 6.464049 8.097603 2.300816 7.744370 7.716466 18 C 5.741395 7.617629 1.376351 6.843715 7.045625 19 C 8.882909 11.095924 6.465035 1.159422 9.993389 20 C 6.221091 8.289315 2.455749 5.377766 7.516414 21 C 7.229950 9.255123 3.729635 4.819519 8.483143 22 C 7.972702 10.080346 4.867823 3.501363 9.181865 23 C 7.831308 10.037002 5.070821 2.586418 9.012311 24 C 6.911168 9.155750 4.228666 3.501534 8.108882 25 C 6.047540 8.245445 2.849232 4.820587 7.316547 26 C 3.620627 4.165661 4.409834 11.310033 4.258066 27 C 3.999997 4.543621 5.167238 11.523935 4.469541 28 C 4.962127 4.962520 6.509937 12.848232 5.123856 29 C 5.549417 5.068083 7.178517 13.908213 5.571886 30 C 5.279135 4.722373 6.658331 13.739679 5.397732 31 C 4.365605 4.258224 5.336279 12.502770 4.761105 32 H 2.094546 2.144705 6.883430 10.892613 1.077444 33 H 3.224353 2.147027 6.088844 12.467504 3.140560 34 H 3.498013 5.418128 1.960797 8.143182 4.745425 35 H 5.063217 5.866520 3.314885 10.914362 6.005699 36 H 7.351678 8.954649 3.340567 7.705720 8.582494 37 H 7.626045 9.512622 4.075956 5.620155 8.859169 38 H 8.842470 10.900163 5.825737 3.483232 10.019485 39 H 7.088594 9.347246 4.861776 3.484066 8.221008 40 H 5.504875 7.690572 2.492031 5.631934 6.768263 41 H 3.954026 4.919503 4.919189 10.748871 4.542398 42 H 6.460751 5.753884 8.246988 14.916046 6.337611 43 H 6.034405 5.190934 7.413504 14.629542 6.056121 44 H 3.283844 3.899634 3.763562 10.633520 4.107116 45 H 2.618762 4.195402 2.695792 8.930706 3.814724 46 H 5.622631 7.074985 2.924593 9.531960 6.711238 47 H 6.651821 7.841353 3.442864 10.486507 7.718121 48 H 5.879540 6.795512 4.132781 11.228151 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439432 1.547852 0.000000 14 C 4.696029 2.528880 1.560202 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365665 2.892123 2.503785 1.499654 2.477765 17 C 7.054132 4.644554 4.772184 3.903882 4.682890 18 C 6.703050 4.263539 4.238305 3.656495 4.325983 19 C 10.730313 8.835797 8.880957 8.881370 9.192143 20 C 7.544458 5.242674 5.249703 4.912692 5.438178 21 C 8.531574 6.310157 6.508862 6.131035 6.725068 22 C 9.485638 7.381239 7.567795 7.321306 7.829383 23 C 9.563981 7.548522 7.584859 7.508282 7.869343 24 C 8.698183 6.686525 6.541135 6.558202 6.809146 25 C 7.652386 5.486366 5.286948 5.200040 5.508948 26 C 3.289897 2.527690 1.516852 2.516199 3.004240 27 C 4.023280 3.635919 2.525855 3.555029 3.567907 28 C 4.603742 4.771058 3.793516 4.696174 4.572020 29 C 4.615161 5.106177 4.334281 5.072600 5.081096 30 C 3.981996 4.383984 3.832053 4.406837 4.702391 31 C 3.266115 3.081878 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118824 6.635758 7.563460 33 H 1.077242 2.824330 3.702742 4.709144 5.898402 34 H 4.705312 2.636687 1.919508 2.479207 3.009016 35 H 4.634237 2.753524 2.157468 1.089601 2.153844 36 H 7.918694 5.584736 5.821922 4.936882 5.688568 37 H 8.708014 6.489872 6.815597 6.306854 7.009017 38 H 10.312055 8.254100 8.534801 8.253639 8.805210 39 H 9.001426 7.130616 6.869656 7.025293 7.144978 40 H 7.109736 4.979486 4.552055 4.566371 4.737760 41 H 4.532059 3.894882 2.722456 3.780313 3.654163 42 H 5.438545 6.153181 5.413634 6.115879 6.037337 43 H 4.437166 5.042141 4.676266 5.095443 5.453626 44 H 2.639062 1.086283 2.183297 2.663828 4.134525 45 H 3.272350 1.087347 2.157235 2.846551 4.213219 46 H 6.183946 4.175127 2.772159 2.157894 1.088367 47 H 6.752515 4.686127 3.498494 2.163429 1.088349 48 H 5.818481 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684296 0.000000 20 C 3.586478 2.530798 1.466024 4.218345 0.000000 21 C 4.714143 3.014987 2.496360 3.708415 1.398908 22 C 5.964682 4.392333 3.763901 2.446753 2.417191 23 C 6.305751 5.195449 4.257306 1.426996 2.791350 24 C 5.521199 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761338 2.479099 3.709100 1.398295 26 C 3.835225 6.192000 5.722689 10.257942 6.734674 27 C 4.828072 7.187826 6.530112 10.533956 7.362848 28 C 6.071542 8.466846 7.874735 11.876805 8.739051 29 C 6.522949 8.911687 8.507787 12.898495 9.517754 30 C 5.829227 8.135201 7.910537 12.682025 9.047037 31 C 4.500167 6.782141 6.560227 11.426202 7.714652 32 H 7.059460 8.501951 7.733304 10.105410 8.039394 33 H 5.474015 7.182319 7.017432 11.440143 8.010595 34 H 2.469949 4.213736 3.203083 7.088033 3.802411 35 H 2.117645 4.259941 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598743 2.934317 37 H 4.825403 2.718412 2.721981 4.570542 2.155826 38 H 6.851465 5.050177 4.634599 2.667579 3.396648 39 H 6.157543 5.876084 4.619404 2.667718 3.397234 40 H 3.756368 4.032720 2.677067 4.580232 2.144418 41 H 4.847868 7.102473 6.268464 9.800992 6.920228 42 H 7.580138 9.971449 9.579792 13.920798 10.586204 43 H 6.474693 8.684835 8.601674 13.554856 9.808986 44 H 3.044556 4.662527 4.599553 9.535208 5.743946 45 H 2.631904 3.929996 3.455321 7.854195 4.314590 46 H 2.745156 4.782289 4.140402 8.473135 5.014352 47 H 2.699075 4.526451 4.395805 9.382365 5.560920 48 H 3.427887 5.713585 5.374944 10.150549 6.475035 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015506 9.053789 8.999347 7.884719 6.674147 27 C 8.706521 9.618800 9.369062 8.138621 7.046372 28 C 10.083511 11.000279 10.732592 9.483805 8.412458 29 C 10.820370 11.833885 11.693965 10.504728 9.356091 30 C 10.279683 11.387057 11.407480 10.316211 9.085426 31 C 8.923714 10.050481 10.126335 9.084712 7.825771 32 H 8.967091 9.530783 9.244698 8.346212 7.705336 33 H 8.978129 10.028437 10.214515 9.380110 8.252366 34 H 5.149018 6.027429 5.843902 4.703075 3.517478 35 H 6.802510 8.064230 8.377822 7.511466 6.139641 36 H 2.909784 4.235108 5.267329 5.289125 4.294385 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286228 9.086854 8.704995 7.418136 6.423304 42 H 11.894925 12.899777 12.734088 11.525444 10.396527 43 H 10.990624 12.148206 12.253385 11.212071 9.951453 44 H 6.708057 7.877732 8.206495 7.445244 6.197423 45 H 5.310739 6.356159 6.568057 5.796446 4.630694 46 H 6.362615 7.338388 7.212636 6.061828 4.842115 47 H 6.749154 7.894670 8.044867 7.085390 5.784801 48 H 7.780644 8.868295 8.852756 7.736789 6.467244 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138015 5.136979 5.711879 6.258395 6.254013 33 H 3.394625 4.308568 4.738319 4.449547 3.558704 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234988 8.256509 9.528801 9.938570 9.113654 37 H 8.326359 9.154251 10.513619 11.135881 10.473005 38 H 10.034466 10.646306 12.028696 12.830246 12.335281 39 H 8.100597 8.172233 9.469090 10.584141 10.535671 40 H 5.845222 6.097160 7.445367 8.444278 8.269821 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899035 4.197838 5.176411 5.237203 4.263608 45 H 3.443740 4.433330 5.668827 6.124739 5.451741 46 H 3.360041 3.611664 4.716543 5.485216 5.324335 47 H 3.995924 4.610997 5.522544 5.912967 5.448129 48 H 2.664142 3.038843 3.795239 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716702 0.000000 33 H 2.932542 4.152789 0.000000 34 H 4.416178 5.389059 5.246801 0.000000 35 H 2.804369 7.004372 4.399139 3.488492 0.000000 36 H 7.763782 9.349443 8.016282 5.250126 5.199813 37 H 9.098940 9.416209 9.050826 5.696636 6.828915 38 H 10.984154 10.352352 10.832863 7.057477 8.936651 39 H 9.376943 8.350142 9.752518 4.963597 8.037999 40 H 7.066924 7.169643 7.724380 2.690476 5.584984 41 H 3.358331 5.064340 5.007926 3.154418 4.414021 42 H 3.376739 6.941873 5.223326 6.904351 5.947250 43 H 2.129389 6.932659 3.785536 6.532424 4.530594 44 H 2.972101 5.153432 2.541026 3.533781 2.451124 45 H 4.130978 4.682552 3.704983 2.395649 3.255620 46 H 4.353291 7.438521 6.392384 2.552614 3.054035 47 H 4.500945 8.579552 6.691702 3.836887 2.508507 48 H 3.199557 7.594903 5.775298 3.652360 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263474 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304112 4.943525 4.291544 0.000000 40 H 4.768869 4.285825 4.942319 2.465971 0.000000 41 H 8.175729 8.844718 10.138055 7.347783 5.422087 42 H 10.993775 12.213881 13.900912 11.566139 9.465795 43 H 9.610536 11.099392 13.062757 11.485278 9.182090 44 H 5.522519 6.719742 8.685238 7.982725 5.776805 45 H 4.826591 5.503601 7.206830 6.318093 4.271850 46 H 5.799909 6.801972 8.358397 6.287488 3.971059 47 H 5.429626 6.936442 8.818255 7.500098 5.133489 48 H 6.718175 8.072321 9.856949 7.990598 5.625243 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246667 4.715721 0.000000 45 H 4.478370 7.181622 6.118491 1.767061 0.000000 46 H 3.371369 6.436870 6.187919 4.651678 4.332077 47 H 4.720074 6.816395 6.074735 4.766618 4.906493 48 H 3.315713 5.103961 4.705252 4.427657 4.777054 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631219451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232694617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000001 -0.000019 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2192 1116. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 4 cycles NFock= 4 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 0.000000126 0.000005789 0.000002266 2 9 0.000002923 0.000004359 0.000002029 3 9 -0.000002800 -0.000002485 -0.000001316 4 8 -0.000001070 -0.000001393 -0.000000559 5 7 0.000004612 -0.000001342 0.000000127 6 7 0.000004727 -0.000003774 -0.000000845 7 7 0.000007502 -0.000003169 -0.000000304 8 7 -0.000001480 0.000001281 0.000000349 9 7 -0.000003643 -0.000007557 -0.000003355 10 6 0.000006328 -0.000004718 -0.000001137 11 6 0.000006599 -0.000000962 0.000000257 12 6 0.000003137 0.000000567 0.000000609 13 6 0.000000278 0.000000980 0.000000334 14 6 -0.000001111 0.000003220 0.000001127 15 6 -0.000004130 0.000003409 0.000000842 16 6 -0.000000992 0.000003168 0.000001130 17 6 -0.000000156 0.000004130 0.000001601 18 6 -0.000001171 0.000001691 0.000000553 19 6 -0.000003269 -0.000005927 -0.000002699 20 6 -0.000001684 -0.000000182 -0.000000297 21 6 -0.000000813 -0.000000026 -0.000000079 22 6 -0.000001406 -0.000001825 -0.000000897 23 6 -0.000002733 -0.000003993 -0.000001866 24 6 -0.000003533 -0.000004254 -0.000002151 25 6 -0.000002883 -0.000002428 -0.000001252 26 6 0.000000126 0.000000881 0.000000298 27 6 -0.000001322 -0.000000891 -0.000000461 28 6 -0.000001446 -0.000000748 -0.000000525 29 6 -0.000000079 0.000001017 0.000000393 30 6 0.000001361 0.000002733 0.000001290 31 6 0.000001530 0.000002552 0.000001129 32 1 0.000006670 -0.000006797 -0.000001827 33 1 0.000006980 0.000000887 0.000001192 34 1 -0.000001347 -0.000001168 -0.000000692 35 1 -0.000000123 0.000004808 0.000001868 36 1 0.000000154 0.000004932 0.000001956 37 1 0.000000182 0.000001658 0.000000662 38 1 -0.000000767 -0.000001678 -0.000000761 39 1 -0.000004480 -0.000005935 -0.000002840 40 1 -0.000003561 -0.000002577 -0.000001410 41 1 -0.000002346 -0.000002299 -0.000001165 42 1 -0.000000209 0.000001026 0.000000381 43 1 0.000002420 0.000004201 0.000001910 44 1 0.000004207 0.000002351 0.000001455 45 1 0.000003217 0.000000055 0.000000367 46 1 -0.000005150 0.000001793 0.000000077 47 1 -0.000005068 0.000005123 0.000001381 48 1 -0.000004303 0.000003518 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007557 RMS 0.000002834 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 0.000000043 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= -7.28D-12 DEPred=-2.24D-11 R= 3.25D-01 Trust test= 3.25D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00221 0.00228 0.00283 0.00359 0.00697 Eigenvalues --- 0.00888 0.01134 0.01377 0.01690 0.01751 Eigenvalues --- 0.01823 0.01897 0.01949 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02240 0.02242 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02308 0.02314 0.02319 0.02336 0.02556 Eigenvalues --- 0.02610 0.02685 0.03868 0.04731 0.04829 Eigenvalues --- 0.04964 0.05128 0.05381 0.05465 0.05589 Eigenvalues --- 0.05698 0.05934 0.05989 0.06564 0.06941 Eigenvalues --- 0.07582 0.08343 0.08483 0.09618 0.12796 Eigenvalues --- 0.14786 0.15547 0.15903 0.15909 0.15993 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16034 0.16090 0.16194 0.16541 0.17187 Eigenvalues --- 0.19185 0.19537 0.21148 0.22059 0.22225 Eigenvalues --- 0.22883 0.22975 0.23137 0.23645 0.24100 Eigenvalues --- 0.24302 0.24657 0.24977 0.25002 0.25074 Eigenvalues --- 0.25311 0.25740 0.25875 0.26492 0.26573 Eigenvalues --- 0.29543 0.30054 0.30477 0.31155 0.32457 Eigenvalues --- 0.33777 0.34701 0.34942 0.34992 0.35053 Eigenvalues --- 0.35102 0.35236 0.35450 0.35855 0.35950 Eigenvalues --- 0.35990 0.36005 0.36045 0.36069 0.36175 Eigenvalues --- 0.36415 0.36495 0.36805 0.37417 0.39023 Eigenvalues --- 0.39275 0.40580 0.41465 0.42441 0.42954 Eigenvalues --- 0.43216 0.43901 0.46069 0.46184 0.47058 Eigenvalues --- 0.47166 0.47429 0.47631 0.48013 0.48345 Eigenvalues --- 0.48845 0.49608 0.50747 0.52293 0.52979 Eigenvalues --- 0.53549 0.53764 0.54630 0.55826 0.60383 Eigenvalues --- 0.63672 0.68715 1.29094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.26837820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20962306D-03 Quartic linear search produced a step of -0.37069. Iteration 1 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 -0.00000 0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 -0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 -0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 0.00000 2.45958 R14 2.60093 -0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 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0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 -0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 0.00000 2.62875 R44 2.62674 -0.00000 -0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 -0.00000 0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 -0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 0.00000 1.85417 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 -0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 -0.00000 0.00000 1.78533 A8 1.95802 0.00000 -0.00000 0.00000 -0.00000 1.95802 A9 2.01149 0.00000 -0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 -0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 -0.00000 0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 0.00000 2.21678 A15 1.97133 0.00000 -0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 -0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 0.00000 1.93280 A19 1.89601 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 0.00000 0.00537 D101 3.13377 0.00000 -0.00000 0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 -0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 -0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 -0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 -0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.857443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103279 6.707132 2 9 0 -1.697541 11.031073 3.033324 3 9 0 2.321371 9.169075 -0.073999 4 8 0 1.177218 8.315199 4.492724 5 7 0 1.079590 11.286785 4.980639 6 7 0 2.365602 11.070320 5.324552 7 7 0 2.158123 13.025402 4.211690 8 7 0 -0.480596 7.326326 6.511786 9 7 0 3.577262 4.015158 12.028416 10 6 0 2.968216 12.140237 4.843166 11 6 0 0.976818 12.448667 4.315891 12 6 0 0.046932 10.313848 5.240963 13 6 0 0.063463 9.133606 4.239663 14 6 0 -1.258229 8.319403 4.395990 15 6 0 -1.262764 7.089754 3.487166 16 6 0 -1.428025 7.895494 5.824427 17 6 0 -2.170555 7.374859 8.072374 18 6 0 -0.877251 7.027812 7.795490 19 6 0 2.820839 4.525231 11.312937 20 6 0 0.069064 6.385242 8.712452 21 6 0 -0.209557 6.270288 10.078505 22 6 0 0.686220 5.659418 10.933963 23 6 0 1.889849 5.153200 10.432466 24 6 0 2.181556 5.265169 9.070339 25 6 0 1.275844 5.875782 8.223208 26 6 0 0.192924 9.629565 2.812042 27 6 0 1.221435 9.171281 1.995197 28 6 0 1.317939 9.627574 0.693814 29 6 0 0.424517 10.533187 0.153491 30 6 0 -0.603794 11.000367 0.960243 31 6 0 -0.697581 10.542475 2.259117 32 1 0 4.028984 12.289538 4.958780 33 1 0 0.036845 12.824725 3.947815 34 1 0 0.991240 7.853610 5.328403 35 1 0 -2.085156 8.975314 4.125431 36 1 0 -2.727371 7.232266 8.982118 37 1 0 -1.127920 6.671713 10.482409 38 1 0 0.464200 5.577241 11.987848 39 1 0 3.110985 4.872926 8.683938 40 1 0 1.495155 5.957229 7.169211 41 1 0 1.937578 8.464194 2.381882 42 1 0 0.535072 10.864579 -0.868051 43 1 0 -1.328197 11.713690 0.596326 44 1 0 -0.907534 10.831559 5.209666 45 1 0 0.199272 9.921144 6.243410 46 1 0 -0.412466 6.452168 3.721730 47 1 0 -2.178394 6.518455 3.627676 48 1 0 -1.197905 7.387587 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849854 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646903 4.215455 4.784679 0.000000 5 N 5.382713 3.401453 5.619260 3.012958 0.000000 6 N 6.202352 4.664804 5.723726 3.113662 1.348688 7 N 7.487709 4.498004 5.767585 4.819457 2.185705 8 N 2.551095 5.225495 7.390487 2.793354 4.523696 9 N 9.328336 12.568145 13.213954 9.002067 10.430056 10 C 7.364664 5.125921 5.781412 4.238089 2.077062 11 C 6.296871 3.287362 5.642223 4.142100 1.342544 12 C 3.966889 2.903665 5.893420 2.414955 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066432 5.789325 2.437371 3.822639 15 C 3.752944 3.991115 5.463653 2.909704 5.033106 16 C 1.731130 4.206513 7.104324 2.955822 4.301275 17 C 1.711847 6.243690 9.474176 4.990563 5.951926 18 C 2.538372 6.275126 8.760425 4.097130 5.467309 19 C 8.171537 11.458347 12.307602 7.973748 9.425951 20 C 3.975418 7.546995 9.488116 4.770623 6.242813 21 C 4.688142 8.632134 10.857344 6.107844 7.267419 22 C 6.059573 9.846678 11.669046 6.984540 8.201467 23 C 6.748997 10.107722 11.256077 6.766580 8.246199 24 C 6.283996 9.205357 9.943790 5.591595 7.362053 25 C 4.971912 7.896387 8.987911 4.458362 6.311238 26 C 5.204206 2.363694 3.615463 2.349699 2.869733 27 C 6.352236 3.613440 2.343382 2.640544 3.661740 28 C 7.503113 4.066477 1.344111 4.021673 4.602897 29 C 7.741098 3.611712 2.347469 4.931022 4.929340 30 C 6.834070 2.344119 3.602760 4.781272 4.367998 31 C 5.531435 1.355745 4.055088 3.669419 3.334519 32 H 8.284252 6.171240 6.162962 4.913772 3.115271 33 H 6.208576 2.657363 5.895577 4.683290 2.125866 34 H 4.138295 4.753230 5.717136 0.972631 3.451874 35 H 2.844977 2.359891 6.090176 3.348693 4.011222 36 H 2.442323 7.132995 10.547714 6.047579 6.851562 37 H 4.410410 8.649703 11.382978 6.625031 7.512753 38 H 6.752955 10.705181 12.721577 8.011347 9.059722 39 H 7.106796 9.642309 9.786820 5.758035 7.679750 40 H 4.915241 7.283046 7.966347 3.581157 5.776392 41 H 6.501207 4.497481 2.583701 2.248555 3.931501 42 H 8.765044 4.498112 2.587686 5.970729 5.889137 43 H 7.270204 2.557605 4.499306 5.745326 5.020149 44 H 3.696801 2.323872 6.411459 3.345485 2.051426 45 H 3.625120 3.890308 6.706606 2.569112 2.057796 46 H 4.223710 4.805381 5.409530 2.567569 5.213885 47 H 3.538254 4.576920 6.401255 3.903425 5.931437 48 H 4.648440 3.724789 4.678701 3.272054 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850553 6.688254 0.000000 9 N 9.807407 12.012479 7.606790 0.000000 10 C 1.318938 1.355924 6.152425 10.863501 0.000000 11 C 2.201354 1.318697 5.760590 11.720471 2.082982 12 C 2.440383 3.587346 3.289158 9.909906 3.468117 13 C 3.198076 4.419780 2.953777 9.960419 4.223936 14 C 4.643481 5.818234 2.463231 10.008118 5.715030 15 C 5.690864 6.889072 3.133062 10.287466 6.726612 16 C 4.972023 6.463539 1.301552 8.865629 6.189318 17 C 6.464030 8.097590 2.300816 7.744370 7.716448 18 C 5.741386 7.617625 1.376351 6.843714 7.045617 19 C 8.882916 11.095937 6.465034 1.159422 9.993396 20 C 6.221086 8.289315 2.455748 5.377766 7.516410 21 C 7.229926 9.255107 3.729634 4.819519 8.483120 22 C 7.972683 10.080335 4.867822 3.501363 9.181847 23 C 7.831311 10.037010 5.070820 2.586418 9.012315 24 C 6.911192 9.155776 4.228666 3.501534 8.108908 25 C 6.047562 8.245469 2.849232 4.820586 7.316570 26 C 3.620637 4.165661 4.409835 11.310033 4.258073 27 C 4.000009 4.543619 5.167237 11.523932 4.469549 28 C 4.962142 4.962519 6.509936 12.848228 5.123867 29 C 5.549431 5.068086 7.178517 13.908211 5.571900 30 C 5.279148 4.722379 6.658332 13.739681 5.397746 31 C 4.365616 4.258228 5.336280 12.502774 4.761115 32 H 2.094545 2.144705 6.883430 10.892620 1.077444 33 H 3.224353 2.147027 6.088849 12.467524 3.140560 34 H 3.498015 5.418126 1.960797 8.143181 4.745424 35 H 5.063219 5.866521 3.314885 10.914362 6.005701 36 H 7.351654 8.954633 3.340567 7.705719 8.582471 37 H 7.626004 9.512589 4.075954 5.620156 8.859127 38 H 8.842441 10.900142 5.825736 3.483232 10.019455 39 H 7.088636 9.347289 4.861776 3.484066 8.221053 40 H 5.504920 7.690612 2.492033 5.631934 6.768306 41 H 3.954036 4.919497 4.919188 10.748865 4.542403 42 H 6.460766 5.753887 8.246988 14.916043 6.337626 43 H 6.034418 5.190942 7.413505 14.629546 6.056135 44 H 3.283843 3.899635 3.763569 10.633535 4.107116 45 H 2.618758 4.195402 2.695798 8.930721 3.814722 46 H 5.622635 7.074983 2.924586 9.531945 6.711241 47 H 6.651824 7.841352 3.442857 10.486491 7.718124 48 H 5.879548 6.795512 4.132777 11.228139 6.760836 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439428 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866896 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054123 4.644544 4.772179 3.903883 4.682895 18 C 6.703049 4.263538 4.238303 3.656495 4.325981 19 C 10.730327 8.835808 8.880960 8.881368 9.192132 20 C 7.544462 5.242678 5.249702 4.912691 5.438173 21 C 8.531564 6.310149 6.508856 6.131033 6.725067 22 C 9.485633 7.381236 7.567790 7.321303 7.829380 23 C 9.563993 7.548531 7.584861 7.508280 7.869333 24 C 8.698208 6.686546 6.541143 6.558201 6.809132 25 C 7.652409 5.486386 5.286957 5.200039 5.508934 26 C 3.289893 2.527690 1.516852 2.516200 3.004240 27 C 4.023272 3.635920 2.525856 3.555029 3.567909 28 C 4.603735 4.771058 3.793516 4.696175 4.572021 29 C 4.615157 5.106178 4.334281 5.072600 5.081096 30 C 3.981995 4.383985 3.832053 4.406837 4.702390 31 C 3.266114 3.081879 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118828 6.635761 7.563465 33 H 1.077242 2.824330 3.702735 4.709140 5.898396 34 H 4.705310 2.636689 1.919508 2.479207 3.009014 35 H 4.634237 2.753523 2.157468 1.089601 2.153845 36 H 7.918683 5.584724 5.821917 4.936883 5.688574 37 H 8.707989 6.489852 6.815584 6.306850 7.009021 38 H 10.312042 8.254090 8.534793 8.253637 8.805209 39 H 9.001464 7.130646 6.869669 7.025292 7.144960 40 H 7.109774 4.979519 4.552072 4.566371 4.737741 41 H 4.532050 3.894881 2.722456 3.780314 3.654166 42 H 5.438541 6.153182 5.413634 6.115879 6.037337 43 H 4.437167 5.042142 4.676266 5.095442 5.453625 44 H 2.639064 1.086283 2.183297 2.663828 4.134525 45 H 3.272351 1.087347 2.157234 2.846549 4.213217 46 H 6.183942 4.175127 2.772160 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818478 4.236239 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191997 5.722687 10.257942 6.734673 27 C 4.828072 7.187823 6.530110 10.533953 7.362845 28 C 6.071542 8.466845 7.874733 11.876801 8.739049 29 C 6.522949 8.911686 8.507785 12.898494 9.517753 30 C 5.829227 8.135198 7.910536 12.682026 9.047037 31 C 4.500166 6.782138 6.560226 11.426205 7.714653 32 H 7.059456 8.501930 7.733294 10.105414 8.039387 33 H 5.474015 7.182314 7.017434 11.440160 8.010603 34 H 2.469947 4.213731 3.203080 7.088032 3.802408 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032718 2.677066 4.580232 2.144417 41 H 4.847868 7.102471 6.268461 9.800986 6.920224 42 H 7.580138 9.971447 9.579791 13.920795 10.586202 43 H 6.474692 8.684833 8.601673 13.554859 9.808986 44 H 3.044556 4.662520 4.599554 9.535222 5.743953 45 H 2.631901 3.929982 3.455319 7.854209 4.314595 46 H 2.745156 4.782294 4.140400 8.473121 5.014345 47 H 2.699075 4.526459 4.395804 9.382351 5.560914 48 H 3.427887 5.713590 5.374943 10.150538 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015499 9.053784 8.999347 7.884725 6.674153 27 C 8.706513 9.618792 9.369058 8.138623 7.046375 28 C 10.083504 11.000272 10.732588 9.483807 8.412461 29 C 10.820364 11.833879 11.693963 10.504732 9.356095 30 C 10.279678 11.387052 11.407481 10.316217 9.085432 31 C 8.923709 10.050477 10.126337 9.084720 7.825779 32 H 8.967062 9.530759 9.244699 8.346237 7.705358 33 H 8.978125 10.028438 10.214530 9.380135 8.252389 34 H 5.149009 6.027422 5.843900 4.703081 3.517485 35 H 6.802509 8.064229 8.377822 7.511466 6.139641 36 H 2.909786 4.235109 5.267328 5.289122 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286218 9.086844 8.704990 7.418136 6.423306 42 H 11.894918 12.899770 12.734086 11.525446 10.396530 43 H 10.990619 12.148203 12.253387 11.212078 9.951459 44 H 6.708052 7.877732 8.206506 7.445265 6.197443 45 H 5.310730 6.356155 6.568068 5.796471 4.630719 46 H 6.362613 7.338383 7.212624 6.061810 4.842098 47 H 6.749156 7.894668 8.044855 7.085370 5.784782 48 H 7.780643 8.868291 8.852746 7.736775 6.467232 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138025 5.136992 5.711896 6.258415 6.254031 33 H 3.394612 4.308552 4.738302 4.449531 3.558692 34 H 3.181728 3.591588 4.973238 5.855000 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234984 8.256507 9.528799 9.938568 9.113651 37 H 8.326347 9.154238 10.513607 11.135870 10.472994 38 H 10.034457 10.646295 12.028685 12.830237 12.335274 39 H 8.100608 8.172240 9.469096 10.584148 10.535681 40 H 5.845235 6.097169 7.445375 8.444287 8.269832 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899035 4.197838 5.176411 5.237203 4.263608 45 H 3.443740 4.433331 5.668828 6.124740 5.451742 46 H 3.360041 3.611665 4.716543 5.485215 5.324334 47 H 3.995924 4.610998 5.522545 5.912967 5.448128 48 H 2.664143 3.038845 3.795241 4.214882 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716715 0.000000 33 H 2.932532 4.152789 0.000000 34 H 4.416178 5.389060 5.246797 0.000000 35 H 2.804369 7.004375 4.399137 3.488492 0.000000 36 H 7.763779 9.349416 8.016277 5.250121 5.199813 37 H 9.098930 9.416161 9.050810 5.696622 6.828913 38 H 10.984147 10.352314 10.832857 7.057467 8.936650 39 H 9.376955 8.350189 9.752554 4.963609 8.038000 40 H 7.066937 7.169688 7.724414 2.690496 5.584985 41 H 3.358331 5.064350 5.007910 3.154418 4.414022 42 H 3.376739 6.941894 5.223310 6.904351 5.947250 43 H 2.129389 6.932676 3.785527 6.532424 4.530593 44 H 2.972101 5.153432 2.541030 3.533783 2.451123 45 H 4.130979 4.682548 3.704986 2.395651 3.255617 46 H 4.353290 7.438525 6.392376 2.552612 3.054035 47 H 4.500944 8.579556 6.691697 3.836886 2.508508 48 H 3.199556 7.594912 5.775289 3.652359 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175726 8.844705 10.138043 7.347788 5.422096 42 H 10.993774 12.213870 13.900903 11.566145 9.465803 43 H 9.610534 11.099383 13.062751 11.485289 9.182101 44 H 5.522509 6.719725 8.685232 7.982754 5.776835 45 H 4.826575 5.503577 7.206819 6.318129 4.271889 46 H 5.799915 6.801975 8.358394 6.287465 3.971034 47 H 5.429637 6.936452 8.818257 7.500072 5.133460 48 H 6.718181 8.072323 9.856947 7.990581 5.625226 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246667 4.715721 0.000000 45 H 4.478370 7.181623 6.118492 1.767061 0.000000 46 H 3.371372 6.436869 6.187918 4.651678 4.332076 47 H 4.720076 6.816396 6.074733 4.766618 4.906491 48 H 3.315716 5.103961 4.705251 4.427657 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631201081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232676247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000001 0.000007 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1268 224. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005817 0.000002290 2 9 0.000002922 0.000004346 0.000002042 3 9 -0.000002827 -0.000002483 -0.000001288 4 8 -0.000001061 -0.000001331 -0.000000666 5 7 0.000004871 -0.000001233 0.000000082 6 7 0.000004669 -0.000003761 -0.000000902 7 7 0.000007501 -0.000003131 -0.000000317 8 7 -0.000001473 0.000001292 0.000000292 9 7 -0.000003673 -0.000007514 -0.000003364 10 6 0.000006306 -0.000004830 -0.000001083 11 6 0.000006509 -0.000000965 0.000000366 12 6 0.000003205 0.000000599 0.000000606 13 6 0.000000195 0.000000734 0.000000324 14 6 -0.000001154 0.000003219 0.000001115 15 6 -0.000004088 0.000003462 0.000000863 16 6 -0.000000873 0.000003192 0.000001168 17 6 -0.000000337 0.000004096 0.000001547 18 6 -0.000001076 0.000001780 0.000000506 19 6 -0.000003264 -0.000005939 -0.000002723 20 6 -0.000001623 -0.000000252 -0.000000252 21 6 -0.000000879 0.000000024 -0.000000091 22 6 -0.000001358 -0.000001904 -0.000000901 23 6 -0.000002649 -0.000004036 -0.000001871 24 6 -0.000003469 -0.000004255 -0.000002018 25 6 -0.000002941 -0.000002408 -0.000001294 26 6 0.000000181 0.000000814 0.000000371 27 6 -0.000001275 -0.000000907 -0.000000528 28 6 -0.000001377 -0.000000798 -0.000000459 29 6 -0.000000089 0.000001012 0.000000381 30 6 0.000001361 0.000002776 0.000001201 31 6 0.000001388 0.000002694 0.000001194 32 1 0.000006691 -0.000006802 -0.000001853 33 1 0.000006939 0.000000902 0.000001175 34 1 -0.000001376 -0.000001217 -0.000000632 35 1 -0.000000140 0.000004804 0.000001843 36 1 0.000000139 0.000004934 0.000001936 37 1 0.000000185 0.000001616 0.000000648 38 1 -0.000000781 -0.000001697 -0.000000741 39 1 -0.000004493 -0.000005899 -0.000002826 40 1 -0.000003561 -0.000002538 -0.000001410 41 1 -0.000002357 -0.000002311 -0.000001179 42 1 -0.000000215 0.000001032 0.000000370 43 1 0.000002443 0.000004187 0.000001923 44 1 0.000004118 0.000002408 0.000001428 45 1 0.000003186 0.000000046 0.000000414 46 1 -0.000005129 0.000001775 0.000000088 47 1 -0.000005085 0.000005111 0.000001376 48 1 -0.000004311 0.000003540 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007514 RMS 0.000002833 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 0.000000018 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= -3.68D-11 DEPred=-1.86D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00185 0.00231 0.00304 0.00357 0.00692 Eigenvalues --- 0.00889 0.01138 0.01379 0.01689 0.01754 Eigenvalues --- 0.01819 0.01894 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02309 0.02314 0.02319 0.02336 0.02563 Eigenvalues --- 0.02612 0.02684 0.03885 0.04722 0.04834 Eigenvalues --- 0.04966 0.05129 0.05409 0.05467 0.05590 Eigenvalues --- 0.05698 0.05952 0.05988 0.06561 0.06961 Eigenvalues --- 0.07583 0.08416 0.08477 0.09620 0.12797 Eigenvalues --- 0.14820 0.15568 0.15903 0.15912 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16038 0.16092 0.16189 0.16554 0.17189 Eigenvalues --- 0.19185 0.19563 0.21112 0.22059 0.22231 Eigenvalues --- 0.22889 0.22969 0.23150 0.23648 0.24110 Eigenvalues --- 0.24310 0.24657 0.24969 0.25001 0.25061 Eigenvalues --- 0.25309 0.25741 0.25888 0.26576 0.26602 Eigenvalues --- 0.29611 0.30059 0.30481 0.31137 0.32468 Eigenvalues --- 0.33751 0.34704 0.34953 0.34995 0.35053 Eigenvalues --- 0.35104 0.35237 0.35450 0.35856 0.35951 Eigenvalues --- 0.35990 0.36005 0.36046 0.36070 0.36180 Eigenvalues --- 0.36420 0.36495 0.36783 0.37447 0.39019 Eigenvalues --- 0.39277 0.40639 0.41494 0.42442 0.42959 Eigenvalues --- 0.43249 0.43893 0.46068 0.46186 0.47067 Eigenvalues --- 0.47190 0.47463 0.47636 0.48006 0.48350 Eigenvalues --- 0.48845 0.49719 0.50746 0.52231 0.52973 Eigenvalues --- 0.53598 0.53757 0.54628 0.55827 0.60395 Eigenvalues --- 0.63681 0.68820 1.29136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.20627682D-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= 1.84880697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 -0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24438 0.00000 0.00000 0.00000 0.00000 1.24438 D6 -0.85039 -0.00000 0.00000 0.00000 0.00000 -0.85039 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 0.00000 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-0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.492782D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103277 6.707131 2 9 0 -1.697542 11.031075 3.033325 3 9 0 2.321366 9.169073 -0.074002 4 8 0 1.177218 8.315199 4.492723 5 7 0 1.079593 11.286783 4.980640 6 7 0 2.365603 11.070317 5.324558 7 7 0 2.158132 13.025396 4.211690 8 7 0 -0.480596 7.326327 6.511786 9 7 0 3.577264 4.015164 12.028418 10 6 0 2.968221 12.140231 4.843172 11 6 0 0.976826 12.448664 4.315889 12 6 0 0.046933 10.313848 5.240963 13 6 0 0.063462 9.133606 4.239663 14 6 0 -1.258229 8.319404 4.395990 15 6 0 -1.262765 7.089755 3.487166 16 6 0 -1.428026 7.895494 5.824427 17 6 0 -2.170556 7.374856 8.072373 18 6 0 -0.877251 7.027811 7.795489 19 6 0 2.820840 4.525236 11.312939 20 6 0 0.069064 6.385242 8.712452 21 6 0 -0.209561 6.270281 10.078504 22 6 0 0.686217 5.659413 10.933962 23 6 0 1.889849 5.153203 10.432467 24 6 0 2.181560 5.265178 9.070342 25 6 0 1.275848 5.875789 8.223210 26 6 0 0.192922 9.629566 2.812041 27 6 0 1.221432 9.171281 1.995195 28 6 0 1.317935 9.627573 0.693812 29 6 0 0.424513 10.533188 0.153490 30 6 0 -0.603797 11.000368 0.960242 31 6 0 -0.697583 10.542477 2.259117 32 1 0 4.028989 12.289531 4.958788 33 1 0 0.036854 12.824723 3.947809 34 1 0 0.991239 7.853611 5.328401 35 1 0 -2.085157 8.975314 4.125431 36 1 0 -2.727373 7.232262 8.982116 37 1 0 -1.127926 6.671701 10.482407 38 1 0 0.464194 5.577231 11.987846 39 1 0 3.110992 4.872941 8.683941 40 1 0 1.495162 5.957241 7.169214 41 1 0 1.937574 8.464193 2.381880 42 1 0 0.535068 10.864579 -0.868052 43 1 0 -1.328200 11.713692 0.596326 44 1 0 -0.907533 10.831562 5.209665 45 1 0 0.199271 9.921144 6.243409 46 1 0 -0.412467 6.452169 3.721731 47 1 0 -2.178394 6.518456 3.627675 48 1 0 -1.197905 7.387588 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849856 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646904 4.215455 4.784679 0.000000 5 N 5.382715 3.401456 5.619262 3.012956 0.000000 6 N 6.202352 4.664808 5.723734 3.113661 1.348688 7 N 7.487713 4.498008 5.767584 4.819453 2.185704 8 N 2.551095 5.225496 7.390487 2.793354 4.523694 9 N 9.328336 12.568145 13.213956 9.002068 10.430051 10 C 7.364665 5.125925 5.781418 4.238086 2.077062 11 C 6.296876 3.287365 5.642220 4.142096 1.342544 12 C 3.966891 2.903665 5.893421 2.414954 1.442483 13 C 3.993459 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752943 3.991116 5.463650 2.909703 5.033106 16 C 1.731130 4.206514 7.104323 2.955822 4.301275 17 C 1.711847 6.243691 9.474175 4.990564 5.951928 18 C 2.538372 6.275127 8.760425 4.097131 5.467309 19 C 8.171537 11.458347 12.307604 7.973749 9.425947 20 C 3.975418 7.546996 9.488117 4.770624 6.242812 21 C 4.688142 8.632137 10.857346 6.107847 7.267422 22 C 6.059573 9.846680 11.669048 6.984543 8.201468 23 C 6.748998 10.107722 11.256078 6.766581 8.246195 24 C 6.283996 9.205355 9.943790 5.591594 7.362046 25 C 4.971913 7.896386 8.987911 4.458361 6.311230 26 C 5.204206 2.363694 3.615463 2.349699 2.869735 27 C 6.352236 3.613441 2.343382 2.640544 3.661741 28 C 7.503112 4.066477 1.344111 4.021673 4.602899 29 C 7.741098 3.611712 2.347469 4.931022 4.929342 30 C 6.834071 2.344119 3.602760 4.781272 4.368001 31 C 5.531435 1.355745 4.055088 3.669419 3.334521 32 H 8.284252 6.171245 6.162971 4.913769 3.115271 33 H 6.208583 2.657363 5.895569 4.683286 2.125866 34 H 4.138295 4.753230 5.717136 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011224 36 H 2.442323 7.132997 10.547714 6.047580 6.851565 37 H 4.410409 8.649707 11.382981 6.625035 7.512760 38 H 6.752955 10.705184 12.721580 8.011351 9.059726 39 H 7.106797 9.642307 9.786819 5.758032 7.679739 40 H 4.915242 7.283043 7.966345 3.581153 5.776380 41 H 6.501206 4.497481 2.583701 2.248555 3.931501 42 H 8.765044 4.498112 2.587686 5.970729 5.889140 43 H 7.270205 2.557605 4.499306 5.745326 5.020152 44 H 3.696806 2.323871 6.411458 3.345485 2.051426 45 H 3.625120 3.890307 6.706608 2.569113 2.057796 46 H 4.223708 4.805382 5.409528 2.567568 5.213884 47 H 3.538253 4.576921 6.401252 3.903425 5.931437 48 H 4.648439 3.724791 4.678698 3.272053 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688252 0.000000 9 N 9.807397 12.012470 7.606790 0.000000 10 C 1.318938 1.355924 6.152421 10.863490 0.000000 11 C 2.201354 1.318697 5.760589 11.720465 2.082982 12 C 2.440382 3.587346 3.289158 9.909904 3.468117 13 C 3.198077 4.419779 2.953778 9.960420 4.223936 14 C 4.643482 5.818234 2.463231 10.008118 5.715030 15 C 5.690864 6.889071 3.133062 10.287467 6.726611 16 C 4.972021 6.463539 1.301552 8.865629 6.189316 17 C 6.464028 8.097593 2.300816 7.744370 7.716448 18 C 5.741382 7.617624 1.376351 6.843714 7.045614 19 C 8.882907 11.095929 6.465034 1.159422 9.993386 20 C 6.221081 8.289313 2.455748 5.377766 7.516405 21 C 7.229925 9.255109 3.729634 4.819519 8.483119 22 C 7.972681 10.080336 4.867822 3.501363 9.181844 23 C 7.831304 10.037004 5.070820 2.586418 9.012306 24 C 6.911180 9.155765 4.228666 3.501534 8.108894 25 C 6.047551 8.245459 2.849232 4.820586 7.316558 26 C 3.620642 4.165661 4.409835 11.310034 4.258076 27 C 4.000015 4.543617 5.167237 11.523933 4.469553 28 C 4.962149 4.962519 6.509936 12.848229 5.123873 29 C 5.549439 5.068089 7.178517 13.908213 5.571907 30 C 5.279155 4.722383 6.658332 13.739682 5.397753 31 C 4.365621 4.258231 5.336281 12.502774 4.761121 32 H 2.094545 2.144705 6.883426 10.892606 1.077444 33 H 3.224353 2.147027 6.088850 12.467521 3.140560 34 H 3.498012 5.418122 1.960797 8.143182 4.745421 35 H 5.063221 5.866524 3.314885 10.914362 6.005704 36 H 7.351653 8.954637 3.340567 7.705720 8.582471 37 H 7.626007 9.512597 4.075955 5.620156 8.859132 38 H 8.842441 10.900146 5.825736 3.483232 10.019456 39 H 7.088620 9.347272 4.861776 3.484066 8.221034 40 H 5.504904 7.690597 2.492032 5.631934 6.768289 41 H 3.954041 4.919494 4.919188 10.748867 4.542405 42 H 6.460774 5.753890 8.246988 14.916045 6.337634 43 H 6.034425 5.190947 7.413506 14.629546 6.056142 44 H 3.283843 3.899636 3.763571 10.633535 4.107116 45 H 2.618756 4.195402 2.695797 8.930719 3.814721 46 H 5.622634 7.074980 2.924585 9.531946 6.711239 47 H 6.651824 7.841352 3.442857 10.486493 7.718124 48 H 5.879549 6.795511 4.132776 11.228140 6.760836 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439426 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866895 3.896908 2.549992 1.529058 0.000000 16 C 5.365665 2.892122 2.503785 1.499654 2.477765 17 C 7.054127 4.644546 4.772180 3.903882 4.682893 18 C 6.703050 4.263539 4.238304 3.656495 4.325981 19 C 10.730323 8.835807 8.880960 8.881368 9.192133 20 C 7.544461 5.242678 5.249703 4.912691 5.438173 21 C 8.531569 6.310152 6.508858 6.131033 6.725066 22 C 9.485635 7.381239 7.567792 7.321304 7.829379 23 C 9.563990 7.548530 7.584862 7.508281 7.869334 24 C 8.698200 6.686542 6.541142 6.558201 6.809134 25 C 7.652402 5.486383 5.286955 5.200039 5.508936 26 C 3.289890 2.527690 1.516852 2.516199 3.004240 27 C 4.023269 3.635920 2.525856 3.555029 3.567907 28 C 4.603732 4.771059 3.793516 4.696174 4.572019 29 C 4.615156 5.106179 4.334281 5.072600 5.081095 30 C 3.981996 4.383985 3.832053 4.406837 4.702391 31 C 3.266114 3.081879 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118828 6.635761 7.563464 33 H 1.077242 2.824330 3.702733 4.709141 5.898395 34 H 4.705306 2.636689 1.919508 2.479206 3.009013 35 H 4.634239 2.753523 2.157468 1.089601 2.153845 36 H 7.918688 5.584726 5.821918 4.936883 5.688573 37 H 8.707998 6.489859 6.815588 6.306851 7.009019 38 H 10.312047 8.254095 8.534796 8.253637 8.805207 39 H 9.001452 7.130640 6.869667 7.025292 7.144962 40 H 7.109762 4.979512 4.552069 4.566371 4.737744 41 H 4.532046 3.894882 2.722456 3.780313 3.654163 42 H 5.438540 6.153182 5.413634 6.115879 6.037336 43 H 4.437169 5.042143 4.676266 5.095443 5.453626 44 H 2.639065 1.086283 2.183298 2.663830 4.134527 45 H 3.272352 1.087347 2.157234 2.846548 4.213216 46 H 6.183940 4.175126 2.772159 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818477 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191997 5.722688 10.257943 6.734674 27 C 4.828072 7.187824 6.530111 10.533954 7.362846 28 C 6.071541 8.466845 7.874734 11.876802 8.739049 29 C 6.522949 8.911686 8.507786 12.898495 9.517754 30 C 5.829227 8.135199 7.910537 12.682027 9.047038 31 C 4.500167 6.782139 6.560227 11.426206 7.714654 32 H 7.059454 8.501929 7.733289 10.105401 8.039380 33 H 5.474017 7.182321 7.017438 11.440158 8.010604 34 H 2.469947 4.213732 3.203081 7.088033 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718413 2.721981 4.570542 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396648 39 H 6.157543 5.876083 4.619404 2.667717 3.397234 40 H 3.756368 4.032719 2.677066 4.580232 2.144418 41 H 4.847867 7.102471 6.268461 9.800987 6.920225 42 H 7.580138 9.971447 9.579791 13.920797 10.586203 43 H 6.474693 8.684833 8.601674 13.554860 9.808987 44 H 3.044559 4.662524 4.599557 9.535222 5.743955 45 H 2.631900 3.929983 3.455319 7.854207 4.314595 46 H 2.745156 4.782292 4.140398 8.473122 5.014345 47 H 2.699075 4.526457 4.395804 9.382353 5.560914 48 H 3.427887 5.713589 5.374942 10.150539 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015501 9.053786 8.999348 7.884725 6.674152 27 C 8.706516 9.618795 9.369060 8.138623 7.046374 28 C 10.083506 11.000274 10.732589 9.483807 8.412460 29 C 10.820366 11.833881 11.693965 10.504731 9.356095 30 C 10.279681 11.387055 11.407482 10.316217 9.085432 31 C 8.923711 10.050479 10.126338 9.084719 7.825778 32 H 8.967059 9.530755 9.244687 8.346220 7.705343 33 H 8.978132 10.028443 10.214529 9.380129 8.252384 34 H 5.149012 6.027425 5.843902 4.703080 3.517484 35 H 6.802510 8.064230 8.377823 7.511466 6.139642 36 H 2.909785 4.235109 5.267328 5.289123 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286221 9.086847 8.704992 7.418136 6.423305 42 H 11.894921 12.899773 12.734087 11.525446 10.396529 43 H 10.990622 12.148205 12.253388 11.212078 9.951458 44 H 6.708057 7.877736 8.206507 7.445263 6.197442 45 H 5.310733 6.356158 6.568068 5.796467 4.630715 46 H 6.362611 7.338382 7.212625 6.061812 4.842100 47 H 6.749154 7.894667 8.044856 7.085374 5.784785 48 H 7.780642 8.868291 8.852747 7.736777 6.467233 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138029 5.136997 5.711905 6.258424 6.254040 33 H 3.394607 4.308546 4.738294 4.449525 3.558688 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234985 8.256507 9.528799 9.938568 9.113652 37 H 8.326351 9.154242 10.513611 11.135873 10.472998 38 H 10.034461 10.646299 12.028689 12.830240 12.335277 39 H 8.100606 8.172239 9.469094 10.584146 10.535680 40 H 5.845233 6.097167 7.445373 8.444285 8.269830 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899034 4.197837 5.176411 5.237202 4.263607 45 H 3.443740 4.433332 5.668829 6.124741 5.451743 46 H 3.360041 3.611664 4.716542 5.485215 5.324334 47 H 3.995923 4.610996 5.522543 5.912966 5.448128 48 H 2.664141 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716721 0.000000 33 H 2.932529 4.152789 0.000000 34 H 4.416178 5.389056 5.246794 0.000000 35 H 2.804369 7.004377 4.399139 3.488491 0.000000 36 H 7.763780 9.349415 8.016285 5.250122 5.199813 37 H 9.098934 9.416164 9.050821 5.696626 6.828914 38 H 10.984150 10.352313 10.832865 7.057470 8.936651 39 H 9.376953 8.350166 9.752544 4.963607 8.038000 40 H 7.066934 7.169669 7.724404 2.690492 5.584985 41 H 3.358331 5.064354 5.007903 3.154417 4.414021 42 H 3.376739 6.941905 5.223304 6.904351 5.947250 43 H 2.129389 6.932686 3.785525 6.532424 4.530594 44 H 2.972101 5.153432 2.541031 3.533784 2.451126 45 H 4.130979 4.682547 3.704988 2.395651 3.255616 46 H 4.353291 7.438523 6.392374 2.552610 3.054035 47 H 4.500944 8.579555 6.691698 3.836884 2.508507 48 H 3.199557 7.594913 5.775287 3.652356 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263478 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768867 4.285825 4.942320 2.465971 0.000000 41 H 8.175726 8.844708 10.138046 7.347787 5.422094 42 H 10.993774 12.213873 13.900906 11.566144 9.465801 43 H 9.610534 11.099387 13.062754 11.485287 9.182099 44 H 5.522514 6.719734 8.685238 7.982750 5.776831 45 H 4.826577 5.503583 7.206824 6.318122 4.271881 46 H 5.799913 6.801972 8.358392 6.287469 3.971038 47 H 5.429634 6.936448 8.818255 7.500077 5.133465 48 H 6.718180 8.072322 9.856946 7.990583 5.625228 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246666 4.715720 0.000000 45 H 4.478372 7.181624 6.118492 1.767061 0.000000 46 H 3.371369 6.436869 6.187919 4.651679 4.332074 47 H 4.720073 6.816394 6.074734 4.766620 4.906490 48 H 3.315712 5.103960 4.705252 4.427658 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630408884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231884072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000005 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 2 cycles NFock= 2 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 0.000000089 0.000005791 0.000002271 2 9 0.000002930 0.000004340 0.000002037 3 9 -0.000002861 -0.000002458 -0.000001259 4 8 -0.000001092 -0.000001335 -0.000000634 5 7 0.000004962 -0.000001401 0.000000161 6 7 0.000004572 -0.000003709 -0.000000978 7 7 0.000007605 -0.000003067 -0.000000331 8 7 -0.000001525 0.000001313 0.000000310 9 7 -0.000003742 -0.000007489 -0.000003431 10 6 0.000006286 -0.000004856 -0.000001093 11 6 0.000006468 -0.000000957 0.000000412 12 6 0.000003214 0.000000639 0.000000598 13 6 0.000000246 0.000000736 0.000000368 14 6 -0.000001174 0.000003219 0.000001113 15 6 -0.000004104 0.000003426 0.000000856 16 6 -0.000000818 0.000003138 0.000001204 17 6 -0.000000309 0.000004141 0.000001608 18 6 -0.000001052 0.000001766 0.000000385 19 6 -0.000003021 -0.000006086 -0.000002484 20 6 -0.000001602 -0.000000256 -0.000000233 21 6 -0.000000908 0.000000037 -0.000000131 22 6 -0.000001468 -0.000001816 -0.000000855 23 6 -0.000002722 -0.000003990 -0.000001963 24 6 -0.000003492 -0.000004257 -0.000002176 25 6 -0.000002965 -0.000002375 -0.000001299 26 6 0.000000191 0.000000813 0.000000374 27 6 -0.000001253 -0.000000896 -0.000000562 28 6 -0.000001344 -0.000000814 -0.000000487 29 6 -0.000000094 0.000001007 0.000000397 30 6 0.000001388 0.000002764 0.000001165 31 6 0.000001356 0.000002708 0.000001210 32 1 0.000006677 -0.000006786 -0.000001847 33 1 0.000006903 0.000000909 0.000001154 34 1 -0.000001342 -0.000001208 -0.000000630 35 1 -0.000000136 0.000004831 0.000001853 36 1 0.000000144 0.000004943 0.000001947 37 1 0.000000203 0.000001634 0.000000651 38 1 -0.000000762 -0.000001690 -0.000000707 39 1 -0.000004482 -0.000005938 -0.000002824 40 1 -0.000003577 -0.000002565 -0.000001398 41 1 -0.000002354 -0.000002306 -0.000001167 42 1 -0.000000216 0.000001034 0.000000378 43 1 0.000002434 0.000004189 0.000001925 44 1 0.000004112 0.000002376 0.000001413 45 1 0.000003184 0.000000073 0.000000397 46 1 -0.000005150 0.000001785 0.000000078 47 1 -0.000005086 0.000005107 0.000001375 48 1 -0.000004315 0.000003538 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007605 RMS 0.000002835 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 0.000000039 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 108 Trust test= 0.00D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00201 0.00230 0.00284 0.00356 0.00699 Eigenvalues --- 0.00891 0.01138 0.01378 0.01690 0.01753 Eigenvalues --- 0.01815 0.01892 0.01949 0.02113 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02308 0.02314 0.02319 0.02337 0.02556 Eigenvalues --- 0.02611 0.02683 0.03885 0.04725 0.04840 Eigenvalues --- 0.04965 0.05130 0.05435 0.05465 0.05594 Eigenvalues --- 0.05698 0.05954 0.06005 0.06564 0.06957 Eigenvalues --- 0.07584 0.08462 0.08484 0.09628 0.12796 Eigenvalues --- 0.14808 0.15570 0.15903 0.15909 0.15993 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16034 0.16089 0.16187 0.16544 0.17198 Eigenvalues --- 0.19196 0.19569 0.21122 0.22058 0.22246 Eigenvalues --- 0.22908 0.22973 0.23132 0.23645 0.24108 Eigenvalues --- 0.24325 0.24658 0.24966 0.25001 0.25058 Eigenvalues --- 0.25312 0.25753 0.25896 0.26586 0.26630 Eigenvalues --- 0.29579 0.30060 0.30472 0.31115 0.32468 Eigenvalues --- 0.33736 0.34713 0.34948 0.34994 0.35053 Eigenvalues --- 0.35096 0.35277 0.35448 0.35855 0.35951 Eigenvalues --- 0.35991 0.36008 0.36048 0.36068 0.36179 Eigenvalues --- 0.36423 0.36495 0.36783 0.37464 0.38949 Eigenvalues --- 0.39314 0.40599 0.41486 0.42456 0.42960 Eigenvalues --- 0.43269 0.43904 0.46058 0.46185 0.47072 Eigenvalues --- 0.47171 0.47452 0.47632 0.48006 0.48344 Eigenvalues --- 0.48845 0.49679 0.50770 0.52163 0.52947 Eigenvalues --- 0.53573 0.53750 0.54626 0.55843 0.60394 Eigenvalues --- 0.63720 0.68820 1.29151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.88620638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01346940D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 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 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.498628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902623 8.103301 6.707137 2 9 0 -1.697549 11.031060 3.033315 3 9 0 2.321391 9.169089 -0.073988 4 8 0 1.177223 8.315207 4.492731 5 7 0 1.079573 11.286793 4.980642 6 7 0 2.365585 11.070339 5.324560 7 7 0 2.158097 13.025418 4.211696 8 7 0 -0.480595 7.326316 6.511781 9 7 0 3.577253 4.015128 12.028405 10 6 0 2.968193 12.140259 4.843177 11 6 0 0.976796 12.448675 4.315892 12 6 0 0.046921 10.313849 5.240963 13 6 0 0.063464 9.133607 4.239664 14 6 0 -1.258224 8.319396 4.395987 15 6 0 -1.262746 7.089744 3.487167 16 6 0 -1.428022 7.895491 5.824425 17 6 0 -2.170544 7.374882 8.072380 18 6 0 -0.877246 7.027817 7.795490 19 6 0 2.820832 4.525207 11.312928 20 6 0 0.069066 6.385241 8.712451 21 6 0 -0.209531 6.270334 10.078512 22 6 0 0.686244 5.659457 10.933968 23 6 0 1.889845 5.153185 10.432459 24 6 0 2.181528 5.265107 9.070323 25 6 0 1.275819 5.875728 8.223194 26 6 0 0.192927 9.629565 2.812042 27 6 0 1.221445 9.171289 1.995203 28 6 0 1.317952 9.627581 0.693820 29 6 0 0.424526 10.533188 0.153492 30 6 0 -0.603792 11.000361 0.960239 31 6 0 -0.697582 10.542469 2.259113 32 1 0 4.028960 12.289568 4.958795 33 1 0 0.036820 12.824725 3.947811 34 1 0 0.991242 7.853614 5.328406 35 1 0 -2.085155 8.975300 4.125422 36 1 0 -2.727356 7.232299 8.982128 37 1 0 -1.127870 6.671804 10.482424 38 1 0 0.464243 5.577317 11.987860 39 1 0 3.110936 4.872822 8.683913 40 1 0 1.495110 5.957140 7.169190 41 1 0 1.937591 8.464207 2.381892 42 1 0 0.535084 10.864580 -0.868050 43 1 0 -1.328199 11.713679 0.596318 44 1 0 -0.907549 10.831554 5.209661 45 1 0 0.199260 9.921147 6.243410 46 1 0 -0.412448 6.452162 3.721740 47 1 0 -2.178374 6.518441 3.627670 48 1 0 -1.197879 7.387574 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849840 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646896 4.215455 4.784679 0.000000 5 N 5.382685 3.401454 5.619259 3.012958 0.000000 6 N 6.202326 4.664805 5.723725 3.113662 1.348688 7 N 7.487679 4.498005 5.767584 4.819458 2.185705 8 N 2.551095 5.225498 7.390487 2.793355 4.523703 9 N 9.328335 12.568153 13.213948 9.002067 10.430076 10 C 7.364636 5.125921 5.781411 4.238090 2.077062 11 C 6.296842 3.287363 5.642222 4.142101 1.342544 12 C 3.966863 2.903665 5.893420 2.414954 1.442483 13 C 3.993448 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066432 5.789327 2.437371 3.822639 15 C 3.752959 3.991116 5.463657 2.909703 5.033106 16 C 1.731130 4.206511 7.104325 2.955821 4.301272 17 C 1.711847 6.243680 9.474174 4.990556 5.951904 18 C 2.538372 6.275123 8.760423 4.097125 5.467302 19 C 8.171536 11.458354 12.307597 7.973747 9.425968 20 C 3.975418 7.546996 9.488113 4.770620 6.242815 21 C 4.688143 8.632121 10.857330 6.107827 7.267389 22 C 6.059573 9.846669 11.669032 6.984526 8.201446 23 C 6.748997 10.107727 11.256072 6.766579 8.246212 24 C 6.283994 9.205375 9.943796 5.591610 7.362100 25 C 4.971910 7.896405 8.987919 4.458379 6.311283 26 C 5.204198 2.363694 3.615463 2.349699 2.869733 27 C 6.352233 3.613441 2.343382 2.640545 3.661739 28 C 7.503111 4.066477 1.344111 4.021673 4.602896 29 C 7.741094 3.611712 2.347469 4.931022 4.929339 30 C 6.834063 2.344119 3.602760 4.781272 4.367998 31 C 5.531425 1.355745 4.055088 3.669419 3.334519 32 H 8.284224 6.171241 6.162961 4.913773 3.115271 33 H 6.208546 2.657362 5.895575 4.683290 2.125866 34 H 4.138288 4.753231 5.717135 0.972631 3.451879 35 H 2.844977 2.359891 6.090176 3.348693 4.011223 36 H 2.442324 7.132984 10.547713 6.047571 6.851535 37 H 4.410411 8.649675 11.382956 6.625002 7.512692 38 H 6.752956 10.705164 12.721557 8.011326 9.059683 39 H 7.106794 9.642338 9.786835 5.758062 7.679823 40 H 4.915237 7.283077 7.966367 3.581197 5.776472 41 H 6.501206 4.497481 2.583701 2.248555 3.931500 42 H 8.765041 4.498112 2.587686 5.970729 5.889136 43 H 7.270196 2.557605 4.499306 5.745327 5.020149 44 H 3.696771 2.323873 6.411458 3.345485 2.051426 45 H 3.625091 3.890308 6.706605 2.569111 2.057796 46 H 4.223722 4.805384 5.409540 2.567570 5.213887 47 H 3.538281 4.576919 6.401258 3.903426 5.931437 48 H 4.648455 3.724793 4.678702 3.272049 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850561 6.688261 0.000000 9 N 9.807429 12.012504 7.606789 0.000000 10 C 1.318938 1.355924 6.152432 10.863527 0.000000 11 C 2.201354 1.318697 5.760597 11.720492 2.082982 12 C 2.440383 3.587346 3.289165 9.909920 3.468117 13 C 3.198077 4.419781 2.953780 9.960423 4.223937 14 C 4.643482 5.818235 2.463229 10.008115 5.715031 15 C 5.690864 6.889074 3.133053 10.287449 6.726613 16 C 4.972020 6.463536 1.301552 8.865628 6.189315 17 C 6.464007 8.097565 2.300816 7.744369 7.716424 18 C 5.741379 7.617618 1.376351 6.843714 7.045610 19 C 8.882936 11.095958 6.465033 1.159422 9.993419 20 C 6.221088 8.289318 2.455748 5.377765 7.516412 21 C 7.229891 9.255071 3.729631 4.819519 8.483082 22 C 7.972658 10.080311 4.867819 3.501363 9.181820 23 C 7.831326 10.037027 5.070819 2.586419 9.012332 24 C 6.911247 9.155831 4.228667 3.501534 8.108966 25 C 6.047616 8.245520 2.849234 4.820586 7.316625 26 C 3.620637 4.165662 4.409836 11.310035 4.258074 27 C 4.000008 4.543619 5.167238 11.523930 4.469549 28 C 4.962141 4.962519 6.509936 12.848225 5.123867 29 C 5.549431 5.068086 7.178517 13.908211 5.571899 30 C 5.279148 4.722379 6.658333 13.739684 5.397745 31 C 4.365616 4.258229 5.336282 12.502778 4.761116 32 H 2.094546 2.144705 6.883438 10.892649 1.077444 33 H 3.224353 2.147027 6.088855 12.467544 3.140560 34 H 3.498021 5.418131 1.960797 8.143182 4.745430 35 H 5.063221 5.866522 3.314886 10.914362 6.005702 36 H 7.351626 8.954602 3.340567 7.705717 8.582440 37 H 7.625936 9.512519 4.075949 5.620157 8.859054 38 H 8.842395 10.900095 5.825733 3.483232 10.019405 39 H 7.088725 9.347377 4.861778 3.484066 8.221148 40 H 5.505015 7.690701 2.492036 5.631935 6.768403 41 H 3.954035 4.919497 4.919188 10.748861 4.542403 42 H 6.460765 5.753886 8.246988 14.916042 6.337624 43 H 6.034418 5.190941 7.413507 14.629550 6.056134 44 H 3.283843 3.899635 3.763575 10.633550 4.107116 45 H 2.618758 4.195402 2.695806 8.930737 3.814722 46 H 5.622637 7.074987 2.924571 9.531921 6.711244 47 H 6.651825 7.841353 3.442849 10.486475 7.718125 48 H 5.879545 6.795513 4.132767 11.228119 6.760835 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439428 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866897 3.896907 2.549992 1.529058 0.000000 16 C 5.365660 2.892118 2.503783 1.499654 2.477766 17 C 7.054100 4.644524 4.772171 3.903883 4.682903 18 C 6.703042 4.263532 4.238300 3.656493 4.325979 19 C 10.730346 8.835821 8.880962 8.881365 9.192116 20 C 7.544464 5.242679 5.249702 4.912689 5.438165 21 C 8.531533 6.310125 6.508841 6.131028 6.725067 22 C 9.485611 7.381220 7.567779 7.321299 7.829376 23 C 9.564007 7.548541 7.584862 7.508277 7.869319 24 C 8.698256 6.686580 6.541159 6.558201 6.809109 25 C 7.652455 5.486422 5.286974 5.200039 5.508912 26 C 3.289893 2.527690 1.516852 2.516200 3.004242 27 C 4.023272 3.635919 2.525856 3.555031 3.567912 28 C 4.603734 4.771058 3.793516 4.696176 4.572025 29 C 4.615156 5.106178 4.334281 5.072601 5.081101 30 C 3.981995 4.383985 3.832053 4.406838 4.702394 31 C 3.266114 3.081879 2.546893 3.134103 3.707943 32 H 3.123194 4.454180 5.118828 6.635762 7.563466 33 H 1.077242 2.824330 3.702734 4.709139 5.898396 34 H 4.705314 2.636693 1.919509 2.479205 3.009007 35 H 4.634237 2.753524 2.157469 1.089601 2.153845 36 H 7.918654 5.584701 5.821908 4.936884 5.688585 37 H 8.707926 6.489803 6.815556 6.306843 7.009029 38 H 10.312001 8.254061 8.534774 8.253631 8.805210 39 H 9.001540 7.130700 6.869696 7.025293 7.144929 40 H 7.109852 4.979582 4.552107 4.566373 4.737707 41 H 4.532050 3.894881 2.722456 3.780315 3.654168 42 H 5.438540 6.153181 5.413634 6.115881 6.037341 43 H 4.437167 5.042142 4.676266 5.095443 5.453628 44 H 2.639064 1.086283 2.183297 2.663828 4.134525 45 H 3.272351 1.087347 2.157234 2.846549 4.213215 46 H 6.183945 4.175127 2.772161 2.157894 1.088367 47 H 6.752512 4.686126 3.498495 2.163429 1.088349 48 H 5.818479 4.236238 2.805442 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367386 0.000000 19 C 7.715908 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714140 3.014990 2.496360 3.708416 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195447 4.257305 1.426996 2.791349 24 C 5.521198 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761333 2.479098 3.709100 1.398295 26 C 3.835224 6.191990 5.722684 10.257944 6.734671 27 C 4.828072 7.187820 6.530108 10.533951 7.362843 28 C 6.071542 8.466842 7.874731 11.876798 8.739046 29 C 6.522949 8.911682 8.507783 12.898493 9.517751 30 C 5.829226 8.135193 7.910534 12.682028 9.047036 31 C 4.500165 6.782131 6.560223 11.426209 7.714652 32 H 7.059454 8.501906 7.733287 10.105439 8.039389 33 H 5.474010 7.182291 7.017428 11.440177 8.010604 34 H 2.469946 4.213724 3.203076 7.088032 3.802405 35 H 2.117646 4.259942 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825397 2.718419 2.721979 4.570543 2.155825 38 H 6.851462 5.050181 4.634599 2.667579 3.396647 39 H 6.157544 5.876079 4.619404 2.667717 3.397234 40 H 3.756369 4.032712 2.677065 4.580233 2.144417 41 H 4.847869 7.102469 6.268458 9.800982 6.920221 42 H 7.580138 9.971444 9.579788 13.920794 10.586200 43 H 6.474691 8.684826 8.601671 13.554863 9.808986 44 H 3.044552 4.662499 4.599549 9.535235 5.743955 45 H 2.631896 3.929958 3.455312 7.854223 4.314597 46 H 2.745155 4.782299 4.140393 8.473098 5.014332 47 H 2.699079 4.526477 4.395807 9.382336 5.560910 48 H 3.427888 5.713598 5.374940 10.150520 6.475022 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782820 2.421685 1.397505 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015484 9.053772 8.999348 7.884739 6.674168 27 C 8.706499 9.618780 9.369056 8.138633 7.046386 28 C 10.083490 11.000259 10.732585 9.483816 8.412471 29 C 10.820350 11.833867 11.693962 10.504742 9.356107 30 C 10.279665 11.387042 11.407482 10.316231 9.085446 31 C 8.923695 10.050467 10.126339 9.084735 7.825794 32 H 8.967023 9.530730 9.244717 8.346301 7.705417 33 H 8.978097 10.028419 10.214543 9.380177 8.252429 34 H 5.148994 6.027410 5.843900 4.703094 3.517502 35 H 6.802506 8.064227 8.377822 7.511469 6.139645 36 H 2.909790 4.235112 5.267326 5.289117 4.294377 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383945 2.136442 1.079649 41 H 8.286204 9.086831 8.704986 7.418144 6.423316 42 H 11.894905 12.899758 12.734084 11.525456 10.396540 43 H 10.990606 12.148192 12.253390 11.212093 9.951474 44 H 6.708030 7.877719 8.206517 7.445297 6.197475 45 H 5.310702 6.356138 6.568080 5.796511 4.630761 46 H 6.362608 7.338374 7.212603 6.061778 4.842067 47 H 6.749167 7.894673 8.044842 7.085341 5.784754 48 H 7.780641 8.868285 8.852730 7.736751 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138026 5.136992 5.711895 6.258414 6.254031 33 H 3.394611 4.308551 4.738300 4.449530 3.558691 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234977 8.256503 9.528796 9.938563 9.113645 37 H 8.326320 9.154214 10.513584 11.135845 10.472969 38 H 10.034439 10.646276 12.028666 12.830218 12.335256 39 H 8.100633 8.172261 9.469114 10.584169 10.535705 40 H 5.845265 6.097196 7.445398 8.444311 8.269858 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899035 4.197838 5.176411 5.237203 4.263608 45 H 3.443740 4.433330 5.668827 6.124740 5.451742 46 H 3.360047 3.611673 4.716553 5.485225 5.324341 47 H 3.995925 4.611000 5.522547 5.912969 5.448129 48 H 2.664142 3.038844 3.795242 4.214885 3.949857 31 32 33 34 35 31 C 0.000000 32 H 5.716715 0.000000 33 H 2.932531 4.152789 0.000000 34 H 4.416178 5.389066 5.246800 0.000000 35 H 2.804369 7.004376 4.399136 3.488491 0.000000 36 H 7.763771 9.349384 8.016249 5.250113 5.199815 37 H 9.098903 9.416085 9.050751 5.696597 6.828907 38 H 10.984129 10.352260 10.832820 7.057449 8.936647 39 H 9.376981 8.350294 9.752621 4.963633 8.038005 40 H 7.066966 7.169791 7.724482 2.690536 5.584990 41 H 3.358331 5.064350 5.007909 3.154417 4.414023 42 H 3.376739 6.941893 5.223308 6.904351 5.947250 43 H 2.129389 6.932676 3.785526 6.532424 4.530593 44 H 2.972102 5.153432 2.541029 3.533786 2.451124 45 H 4.130979 4.682548 3.704986 2.395655 3.255618 46 H 4.353296 7.438529 6.392378 2.552604 3.054035 47 H 4.500944 8.579557 6.691696 3.836881 2.508506 48 H 3.199560 7.594910 5.775290 3.652349 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263492 0.000000 38 H 4.686117 2.449299 0.000000 39 H 6.304103 4.943526 4.291545 0.000000 40 H 4.768857 4.285824 4.942320 2.465973 0.000000 41 H 8.175723 8.844681 10.138023 7.347806 5.422122 42 H 10.993770 12.213846 13.900884 11.566165 9.465825 43 H 9.610526 11.099357 13.062734 11.485314 9.182128 44 H 5.522485 6.719679 8.685206 7.982803 5.776889 45 H 4.826547 5.503521 7.206788 6.318188 4.271961 46 H 5.799922 6.801979 8.358390 6.287425 3.970987 47 H 5.429659 6.936478 8.818272 7.500030 5.133411 48 H 6.718192 8.072328 9.856945 7.990550 5.625194 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246667 4.715721 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371380 6.436879 6.187925 4.651678 4.332073 47 H 4.720079 6.816398 6.074734 4.766617 4.906490 48 H 3.315713 5.103966 4.705256 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633512632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234987746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000017 0.000013 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000149 0.000005760 0.000002239 2 9 0.000002986 0.000004323 0.000001996 3 9 -0.000002716 -0.000002541 -0.000001377 4 8 -0.000001016 -0.000001413 -0.000000699 5 7 0.000004538 -0.000001205 0.000000040 6 7 0.000004723 -0.000003860 -0.000000826 7 7 0.000007464 -0.000003257 -0.000000301 8 7 -0.000001454 0.000001240 0.000000397 9 7 -0.000003537 -0.000007616 -0.000003241 10 6 0.000006394 -0.000004540 -0.000001179 11 6 0.000006562 -0.000001066 0.000000363 12 6 0.000003195 0.000000599 0.000000612 13 6 0.000000095 0.000000878 0.000000222 14 6 -0.000001029 0.000003311 0.000001081 15 6 -0.000004164 0.000003384 0.000000788 16 6 -0.000001048 0.000003335 0.000001013 17 6 -0.000000075 0.000004039 0.000001504 18 6 -0.000001161 0.000001702 0.000000880 19 6 -0.000003491 -0.000005758 -0.000002949 20 6 -0.000001728 -0.000000166 -0.000000406 21 6 -0.000000755 -0.000000075 -0.000000104 22 6 -0.000001356 -0.000001920 -0.000000925 23 6 -0.000002678 -0.000004052 -0.000001781 24 6 -0.000003434 -0.000004261 -0.000001965 25 6 -0.000003017 -0.000002335 -0.000001222 26 6 0.000000054 0.000000948 0.000000261 27 6 -0.000001447 -0.000000853 -0.000000319 28 6 -0.000001495 -0.000000683 -0.000000501 29 6 -0.000000088 0.000001003 0.000000383 30 6 0.000001314 0.000002720 0.000001435 31 6 0.000001629 0.000002505 0.000001150 32 1 0.000006678 -0.000006835 -0.000001833 33 1 0.000007049 0.000000918 0.000001227 34 1 -0.000001358 -0.000001222 -0.000000596 35 1 -0.000000101 0.000004781 0.000001883 36 1 0.000000138 0.000004965 0.000001908 37 1 0.000000164 0.000001580 0.000000658 38 1 -0.000000772 -0.000001698 -0.000000819 39 1 -0.000004488 -0.000005891 -0.000002836 40 1 -0.000003521 -0.000002544 -0.000001451 41 1 -0.000002326 -0.000002341 -0.000001179 42 1 -0.000000212 0.000001031 0.000000367 43 1 0.000002440 0.000004203 0.000001891 44 1 0.000004209 0.000002378 0.000001434 45 1 0.000003189 0.000000085 0.000000409 46 1 -0.000005113 0.000001788 0.000000090 47 1 -0.000005073 0.000005119 0.000001389 48 1 -0.000004318 0.000003536 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007616 RMS 0.000002834 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 0.000000058 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= 1.82D-11 DEPred=-1.50D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00184 0.00230 0.00312 0.00362 0.00698 Eigenvalues --- 0.00892 0.01140 0.01382 0.01689 0.01750 Eigenvalues --- 0.01811 0.01890 0.01949 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02308 0.02314 0.02320 0.02337 0.02563 Eigenvalues --- 0.02612 0.02682 0.03888 0.04724 0.04845 Eigenvalues --- 0.04959 0.05131 0.05440 0.05461 0.05595 Eigenvalues --- 0.05698 0.05954 0.05993 0.06565 0.06909 Eigenvalues --- 0.07589 0.08453 0.08488 0.09620 0.12792 Eigenvalues --- 0.14820 0.15555 0.15902 0.15914 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16015 Eigenvalues --- 0.16037 0.16092 0.16184 0.16549 0.17203 Eigenvalues --- 0.19183 0.19571 0.21114 0.22057 0.22209 Eigenvalues --- 0.22866 0.22970 0.23143 0.23647 0.24104 Eigenvalues --- 0.24299 0.24640 0.24965 0.25000 0.25055 Eigenvalues --- 0.25301 0.25742 0.25897 0.26597 0.26698 Eigenvalues --- 0.29583 0.30059 0.30450 0.31097 0.32444 Eigenvalues --- 0.33736 0.34715 0.34938 0.34993 0.35054 Eigenvalues --- 0.35077 0.35248 0.35439 0.35856 0.35950 Eigenvalues --- 0.35990 0.36007 0.36048 0.36068 0.36178 Eigenvalues --- 0.36428 0.36495 0.36757 0.37482 0.39000 Eigenvalues --- 0.39308 0.40632 0.41470 0.42457 0.42962 Eigenvalues --- 0.43216 0.43892 0.46086 0.46185 0.47073 Eigenvalues --- 0.47176 0.47431 0.47630 0.48004 0.48360 Eigenvalues --- 0.48849 0.49693 0.50745 0.52183 0.52920 Eigenvalues --- 0.53619 0.53753 0.54615 0.55828 0.60397 Eigenvalues --- 0.63663 0.68870 1.29106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.08553004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84376498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 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-0.00000 3.13377 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.157605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902637 8.103274 6.707131 2 9 0 -1.697541 11.031076 3.033326 3 9 0 2.321364 9.169070 -0.074003 4 8 0 1.177217 8.315199 4.492722 5 7 0 1.079596 11.286783 4.980639 6 7 0 2.365606 11.070315 5.324556 7 7 0 2.158136 13.025394 4.211688 8 7 0 -0.480596 7.326329 6.511787 9 7 0 3.577265 4.015167 12.028419 10 6 0 2.968225 12.140228 4.843169 11 6 0 0.976829 12.448664 4.315887 12 6 0 0.046934 10.313849 5.240963 13 6 0 0.063462 9.133607 4.239663 14 6 0 -1.258230 8.319406 4.395991 15 6 0 -1.262767 7.089757 3.487167 16 6 0 -1.428026 7.895496 5.824428 17 6 0 -2.170558 7.374853 8.072372 18 6 0 -0.877252 7.027810 7.795490 19 6 0 2.820841 4.525238 11.312940 20 6 0 0.069063 6.385242 8.712453 21 6 0 -0.209566 6.270272 10.078503 22 6 0 0.686212 5.659405 10.933961 23 6 0 1.889850 5.153204 10.432467 24 6 0 2.181564 5.265188 9.070344 25 6 0 1.275852 5.875799 8.223212 26 6 0 0.192922 9.629565 2.812041 27 6 0 1.221430 9.171280 1.995195 28 6 0 1.317933 9.627572 0.693811 29 6 0 0.424512 10.533186 0.153490 30 6 0 -0.603798 11.000368 0.960242 31 6 0 -0.697583 10.542477 2.259118 32 1 0 4.028993 12.289526 4.958785 33 1 0 0.036858 12.824724 3.947808 34 1 0 0.991239 7.853611 5.328402 35 1 0 -2.085157 8.975317 4.125433 36 1 0 -2.727375 7.232257 8.982114 37 1 0 -1.127935 6.671684 10.482405 38 1 0 0.464186 5.577216 11.987844 39 1 0 3.111001 4.872959 8.683945 40 1 0 1.495169 5.957257 7.169217 41 1 0 1.937573 8.464192 2.381880 42 1 0 0.535066 10.864577 -0.868053 43 1 0 -1.328200 11.713692 0.596326 44 1 0 -0.907531 10.831564 5.209665 45 1 0 0.199272 9.921145 6.243409 46 1 0 -0.412469 6.452171 3.721730 47 1 0 -2.178396 6.518458 3.627677 48 1 0 -1.197909 7.387590 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849858 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646904 4.215455 4.784678 0.000000 5 N 5.382720 3.401456 5.619262 3.012956 0.000000 6 N 6.202356 4.664808 5.723734 3.113661 1.348688 7 N 7.487718 4.498009 5.767584 4.819452 2.185705 8 N 2.551095 5.225495 7.390487 2.793354 4.523694 9 N 9.328336 12.568145 13.213956 9.002068 10.430050 10 C 7.364670 5.125926 5.781418 4.238086 2.077062 11 C 6.296881 3.287366 5.642220 4.142096 1.342544 12 C 3.966895 2.903665 5.893421 2.414955 1.442483 13 C 3.993460 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066432 5.789323 2.437371 3.822639 15 C 3.752940 3.991115 5.463650 2.909703 5.033106 16 C 1.731130 4.206514 7.104323 2.955822 4.301276 17 C 1.711847 6.243693 9.474175 4.990565 5.951933 18 C 2.538372 6.275127 8.760426 4.097131 5.467310 19 C 8.171537 11.458347 12.307604 7.973749 9.425946 20 C 3.975418 7.546996 9.488117 4.770625 6.242813 21 C 4.688142 8.632140 10.857348 6.107850 7.267429 22 C 6.059573 9.846683 11.669050 6.984546 8.201474 23 C 6.748998 10.107722 11.256079 6.766582 8.246195 24 C 6.283996 9.205352 9.943788 5.591592 7.362039 25 C 4.971913 7.896383 8.987909 4.458358 6.311224 26 C 5.204207 2.363694 3.615463 2.349699 2.869735 27 C 6.352236 3.613440 2.343382 2.640544 3.661741 28 C 7.503113 4.066477 1.344111 4.021672 4.602899 29 C 7.741098 3.611711 2.347469 4.931022 4.929343 30 C 6.834072 2.344118 3.602761 4.781272 4.368002 31 C 5.531437 1.355744 4.055088 3.669419 3.334522 32 H 8.284256 6.171246 6.162970 4.913768 3.115271 33 H 6.208589 2.657365 5.895569 4.683286 2.125866 34 H 4.138296 4.753230 5.717135 0.972631 3.451871 35 H 2.844977 2.359892 6.090175 3.348693 4.011224 36 H 2.442322 7.132999 10.547714 6.047582 6.851570 37 H 4.410410 8.649713 11.382985 6.625041 7.512773 38 H 6.752955 10.705188 12.721583 8.011355 9.059735 39 H 7.106797 9.642301 9.786815 5.758028 7.679728 40 H 4.915243 7.283037 7.966340 3.581146 5.776367 41 H 6.501206 4.497480 2.583701 2.248554 3.931501 42 H 8.765044 4.498112 2.587686 5.970729 5.889140 43 H 7.270206 2.557605 4.499306 5.745326 5.020153 44 H 3.696812 2.323870 6.411458 3.345486 2.051426 45 H 3.625125 3.890306 6.706608 2.569114 2.057796 46 H 4.223706 4.805381 5.409526 2.567568 5.213884 47 H 3.538248 4.576920 6.401252 3.903424 5.931437 48 H 4.648436 3.724789 4.678698 3.272054 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850548 6.688251 0.000000 9 N 9.807396 12.012469 7.606790 0.000000 10 C 1.318938 1.355924 6.152420 10.863488 0.000000 11 C 2.201353 1.318697 5.760588 11.720464 2.082982 12 C 2.440382 3.587347 3.289158 9.909904 3.468117 13 C 3.198077 4.419779 2.953777 9.960420 4.223936 14 C 4.643482 5.818234 2.463231 10.008118 5.715030 15 C 5.690864 6.889071 3.133064 10.287468 6.726611 16 C 4.972021 6.463540 1.301552 8.865629 6.189317 17 C 6.464032 8.097598 2.300816 7.744370 7.716452 18 C 5.741384 7.617626 1.376351 6.843714 7.045616 19 C 8.882906 11.095928 6.465034 1.159422 9.993385 20 C 6.221082 8.289314 2.455748 5.377766 7.516406 21 C 7.229933 9.255117 3.729635 4.819519 8.483127 22 C 7.972687 10.080343 4.867823 3.501363 9.181851 23 C 7.831303 10.037004 5.070820 2.586418 9.012305 24 C 6.911172 9.155757 4.228665 3.501534 8.108885 25 C 6.047543 8.245451 2.849232 4.820586 7.316549 26 C 3.620642 4.165661 4.409835 11.310034 4.258076 27 C 4.000015 4.543617 5.167237 11.523933 4.469553 28 C 4.962149 4.962519 6.509936 12.848229 5.123873 29 C 5.549440 5.068089 7.178516 13.908212 5.571908 30 C 5.279156 4.722384 6.658332 13.739681 5.397754 31 C 4.365622 4.258232 5.336280 12.502774 4.761122 32 H 2.094545 2.144705 6.883424 10.892603 1.077444 33 H 3.224353 2.147026 6.088850 12.467520 3.140560 34 H 3.498011 5.418121 1.960797 8.143182 4.745420 35 H 5.063221 5.866524 3.314885 10.914362 6.005704 36 H 7.351658 8.954643 3.340567 7.705721 8.582477 37 H 7.626021 9.512612 4.075956 5.620156 8.859147 38 H 8.842451 10.900157 5.825737 3.483232 10.019467 39 H 7.088606 9.347258 4.861775 3.484066 8.221019 40 H 5.504888 7.690582 2.492031 5.631934 6.768273 41 H 3.954041 4.919493 4.919187 10.748867 4.542404 42 H 6.460775 5.753891 8.246988 14.916044 6.337635 43 H 6.034426 5.190948 7.413505 14.629546 6.056144 44 H 3.283843 3.899636 3.763571 10.633535 4.107116 45 H 2.618756 4.195403 2.695796 8.930719 3.814722 46 H 5.622634 7.074979 2.924588 9.531949 6.711238 47 H 6.651824 7.841352 3.442858 10.486494 7.718124 48 H 5.879549 6.795511 4.132778 11.228142 6.760836 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439426 1.547852 0.000000 14 C 4.696028 2.528880 1.560202 0.000000 15 C 5.866895 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892123 2.503785 1.499654 2.477765 17 C 7.054132 4.644550 4.772182 3.903882 4.682891 18 C 6.703052 4.263541 4.238305 3.656495 4.325981 19 C 10.730322 8.835807 8.880960 8.881368 9.192135 20 C 7.544462 5.242679 5.249704 4.912691 5.438173 21 C 8.531576 6.310158 6.508862 6.131034 6.725065 22 C 9.485641 7.381243 7.567795 7.321305 7.829379 23 C 9.563989 7.548531 7.584862 7.508281 7.869335 24 C 8.698193 6.686538 6.541139 6.558201 6.809137 25 C 7.652396 5.486378 5.286953 5.200039 5.508939 26 C 3.289891 2.527690 1.516851 2.516199 3.004239 27 C 4.023268 3.635920 2.525855 3.555028 3.567906 28 C 4.603732 4.771059 3.793516 4.696174 4.572018 29 C 4.615156 5.106178 4.334281 5.072599 5.081094 30 C 3.981997 4.383985 3.832053 4.406836 4.702389 31 C 3.266115 3.081879 2.546893 3.134103 3.707939 32 H 3.123195 4.454180 5.118828 6.635761 7.563464 33 H 1.077242 2.824330 3.702733 4.709141 5.898395 34 H 4.705306 2.636689 1.919508 2.479206 3.009014 35 H 4.634240 2.753523 2.157468 1.089601 2.153844 36 H 7.918694 5.584731 5.821920 4.936882 5.688570 37 H 8.708012 6.489869 6.815594 6.306853 7.009017 38 H 10.312057 8.254102 8.534800 8.253638 8.805206 39 H 9.001440 7.130632 6.869662 7.025291 7.144966 40 H 7.109749 4.979502 4.552062 4.566370 4.737749 41 H 4.532045 3.894882 2.722456 3.780312 3.654163 42 H 5.438541 6.153182 5.413634 6.115878 6.037334 43 H 4.437170 5.042143 4.676266 5.095442 5.453624 44 H 2.639065 1.086283 2.183298 2.663831 4.134527 45 H 3.272352 1.087347 2.157235 2.846548 4.213217 46 H 6.183939 4.175127 2.772159 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088348 48 H 5.818477 4.236239 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195449 4.257305 1.426996 2.791349 24 C 5.521198 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835224 6.191998 5.722689 10.257943 6.734674 27 C 4.828071 7.187824 6.530111 10.533954 7.362847 28 C 6.071541 8.466845 7.874734 11.876802 8.739050 29 C 6.522948 8.911686 8.507786 12.898495 9.517754 30 C 5.829227 8.135200 7.910537 12.682027 9.047038 31 C 4.500166 6.782140 6.560227 11.426205 7.714654 32 H 7.059455 8.501933 7.733291 10.105399 8.039380 33 H 5.474019 7.182326 7.017440 11.440157 8.010606 34 H 2.469947 4.213733 3.203082 7.088033 3.802410 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825403 2.718413 2.721981 4.570541 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396648 39 H 6.157542 5.876084 4.619404 2.667717 3.397234 40 H 3.756367 4.032719 2.677066 4.580232 2.144418 41 H 4.847867 7.102471 6.268461 9.800987 6.920225 42 H 7.580137 9.971448 9.579791 13.920796 10.586203 43 H 6.474692 8.684834 8.601674 13.554860 9.808987 44 H 3.044560 4.662529 4.599560 9.535223 5.743957 45 H 2.631900 3.929987 3.455321 7.854208 4.314596 46 H 2.745156 4.782291 4.140400 8.473124 5.014346 47 H 2.699075 4.526454 4.395803 9.382354 5.560914 48 H 3.427887 5.713587 5.374943 10.150541 6.475031 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015504 9.053789 8.999348 7.884722 6.674150 27 C 8.706518 9.618797 9.369060 8.138620 7.046372 28 C 10.083508 11.000276 10.732589 9.483804 8.412458 29 C 10.820368 11.833883 11.693965 10.504729 9.356092 30 C 10.279683 11.387057 11.407482 10.316214 9.085429 31 C 8.923714 10.050482 10.126338 9.084716 7.825775 32 H 8.967068 9.530762 9.244686 8.346211 7.705334 33 H 8.978139 10.028449 10.214529 9.380124 8.252378 34 H 5.149015 6.027427 5.843902 4.703078 3.517481 35 H 6.802510 8.064230 8.377822 7.511465 6.139641 36 H 2.909785 4.235109 5.267329 5.289124 4.294384 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286223 9.086849 8.704992 7.418134 6.423303 42 H 11.894923 12.899775 12.734087 11.525444 10.396527 43 H 10.990625 12.148207 12.253388 11.212075 9.951456 44 H 6.708064 7.877742 8.206508 7.445260 6.197438 45 H 5.310740 6.356163 6.568068 5.796462 4.630709 46 H 6.362611 7.338382 7.212627 6.061816 4.842104 47 H 6.749151 7.894665 8.044856 7.085377 5.784789 48 H 7.780642 8.868291 8.852748 7.736780 6.467236 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138029 5.136997 5.711904 6.258425 6.254041 33 H 3.394607 4.308545 4.738294 4.449525 3.558688 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234986 8.256508 9.528799 9.938568 9.113653 37 H 8.326356 9.154246 10.513615 11.135878 10.473003 38 H 10.034464 10.646302 12.028692 12.830244 12.335281 39 H 8.100601 8.172234 9.469090 10.584142 10.535675 40 H 5.845227 6.097162 7.445368 8.444280 8.269824 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899034 4.197837 5.176410 5.237201 4.263606 45 H 3.443740 4.433332 5.668829 6.124741 5.451742 46 H 3.360040 3.611662 4.716540 5.485213 5.324332 47 H 3.995923 4.610996 5.522543 5.912965 5.448127 48 H 2.664141 3.038842 3.795238 4.214879 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716722 0.000000 33 H 2.932530 4.152789 0.000000 34 H 4.416178 5.389054 5.246794 0.000000 35 H 2.804369 7.004377 4.399140 3.488491 0.000000 36 H 7.763781 9.349421 8.016291 5.250123 5.199813 37 H 9.098939 9.416179 9.050834 5.696631 6.828916 38 H 10.984154 10.352325 10.832874 7.057473 8.936652 39 H 9.376948 8.350150 9.752534 4.963602 8.037999 40 H 7.066929 7.169651 7.724393 2.690484 5.584984 41 H 3.358331 5.064353 5.007903 3.154417 4.414021 42 H 3.376739 6.941906 5.223304 6.904351 5.947249 43 H 2.129389 6.932687 3.785526 6.532424 4.530593 44 H 2.972100 5.153432 2.541031 3.533784 2.451126 45 H 4.130979 4.682548 3.704988 2.395652 3.255616 46 H 4.353290 7.438522 6.392374 2.552612 3.054035 47 H 4.500944 8.579555 6.691698 3.836885 2.508507 48 H 3.199556 7.594913 5.775287 3.652358 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263476 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304112 4.943526 4.291545 0.000000 40 H 4.768868 4.285825 4.942319 2.465971 0.000000 41 H 8.175726 8.844712 10.138049 7.347783 5.422088 42 H 10.993774 12.213878 13.900910 11.566140 9.465796 43 H 9.610536 11.099392 13.062759 11.485282 9.182094 44 H 5.522520 6.719745 8.685246 7.982743 5.776823 45 H 4.826582 5.503595 7.206832 6.318114 4.271870 46 H 5.799911 6.801971 8.358392 6.287474 3.971044 47 H 5.429630 6.936443 8.818252 7.500082 5.133472 48 H 6.718178 8.072321 9.856946 7.990587 5.625233 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657836 6.246665 4.715719 0.000000 45 H 4.478372 7.181624 6.118492 1.767061 0.000000 46 H 3.371368 6.436867 6.187917 4.651680 4.332076 47 H 4.720073 6.816393 6.074733 4.766620 4.906490 48 H 3.315713 5.103959 4.705249 4.427658 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629931909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231407108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000020 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000123 0.000005779 0.000002273 2 9 0.000002877 0.000004396 0.000002061 3 9 -0.000002858 -0.000002456 -0.000001270 4 8 -0.000001113 -0.000001327 -0.000000580 5 7 0.000004889 -0.000001243 0.000000063 6 7 0.000004756 -0.000003801 -0.000000885 7 7 0.000007385 -0.000003108 -0.000000313 8 7 -0.000001471 0.000001327 0.000000258 9 7 -0.000003735 -0.000007489 -0.000003421 10 6 0.000006277 -0.000004929 -0.000001069 11 6 0.000006544 -0.000000872 0.000000324 12 6 0.000003161 0.000000526 0.000000592 13 6 0.000000364 0.000000818 0.000000379 14 6 -0.000001171 0.000003209 0.000001170 15 6 -0.000004108 0.000003435 0.000000871 16 6 -0.000000921 0.000003104 0.000001222 17 6 -0.000000322 0.000004158 0.000001607 18 6 -0.000001137 0.000001739 0.000000393 19 6 -0.000003130 -0.000006022 -0.000002599 20 6 -0.000001608 -0.000000234 -0.000000235 21 6 -0.000000888 -0.000000001 -0.000000066 22 6 -0.000001395 -0.000001832 -0.000000907 23 6 -0.000002701 -0.000004003 -0.000001901 24 6 -0.000003542 -0.000004251 -0.000002139 25 6 -0.000002831 -0.000002439 -0.000001283 26 6 0.000000222 0.000000812 0.000000372 27 6 -0.000001227 -0.000000927 -0.000000557 28 6 -0.000001364 -0.000000836 -0.000000462 29 6 -0.000000068 0.000001024 0.000000348 30 6 0.000001365 0.000002784 0.000001159 31 6 0.000001392 0.000002670 0.000001193 32 1 0.000006697 -0.000006780 -0.000001837 33 1 0.000006938 0.000000875 0.000001163 34 1 -0.000001352 -0.000001163 -0.000000682 35 1 -0.000000147 0.000004829 0.000001850 36 1 0.000000145 0.000004940 0.000001971 37 1 0.000000183 0.000001658 0.000000653 38 1 -0.000000775 -0.000001685 -0.000000716 39 1 -0.000004492 -0.000005922 -0.000002831 40 1 -0.000003578 -0.000002564 -0.000001392 41 1 -0.000002367 -0.000002278 -0.000001183 42 1 -0.000000214 0.000001031 0.000000380 43 1 0.000002427 0.000004192 0.000001927 44 1 0.000004104 0.000002361 0.000001417 45 1 0.000003208 0.000000063 0.000000390 46 1 -0.000005156 0.000001793 0.000000078 47 1 -0.000005077 0.000005112 0.000001376 48 1 -0.000004308 0.000003525 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007489 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000040 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= -3.64D-12 DEPred=-2.16D-11 R= 1.69D-01 Trust test= 1.69D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00208 0.00227 0.00291 0.00359 0.00702 Eigenvalues --- 0.00893 0.01138 0.01378 0.01689 0.01755 Eigenvalues --- 0.01808 0.01887 0.01949 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02242 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02308 0.02314 0.02320 0.02337 0.02555 Eigenvalues --- 0.02605 0.02681 0.03890 0.04723 0.04844 Eigenvalues --- 0.04968 0.05132 0.05443 0.05461 0.05594 Eigenvalues --- 0.05698 0.05954 0.05999 0.06573 0.06943 Eigenvalues --- 0.07587 0.08452 0.08493 0.09619 0.12789 Eigenvalues --- 0.14772 0.15583 0.15901 0.15911 0.15994 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16035 0.16091 0.16183 0.16544 0.17204 Eigenvalues --- 0.19185 0.19573 0.21131 0.22057 0.22258 Eigenvalues --- 0.22934 0.22970 0.23128 0.23646 0.24113 Eigenvalues --- 0.24315 0.24683 0.24964 0.25001 0.25062 Eigenvalues --- 0.25305 0.25782 0.25894 0.26598 0.26639 Eigenvalues --- 0.29566 0.30054 0.30466 0.31094 0.32451 Eigenvalues --- 0.33726 0.34705 0.34953 0.34990 0.35054 Eigenvalues --- 0.35102 0.35289 0.35460 0.35855 0.35951 Eigenvalues --- 0.35990 0.36008 0.36048 0.36065 0.36178 Eigenvalues --- 0.36427 0.36495 0.36762 0.37542 0.38997 Eigenvalues --- 0.39323 0.40604 0.41510 0.42460 0.42964 Eigenvalues --- 0.43274 0.43879 0.46081 0.46184 0.47056 Eigenvalues --- 0.47158 0.47424 0.47632 0.48009 0.48353 Eigenvalues --- 0.48846 0.49727 0.50737 0.52179 0.52934 Eigenvalues --- 0.53609 0.53746 0.54623 0.55842 0.60398 Eigenvalues --- 0.63720 0.68796 1.29145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.23604165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08248378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 -0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 -0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34687 -0.00000 0.00000 -0.00001 -0.00001 -1.34688 D15 2.79771 -0.00000 0.00000 -0.00001 -0.00001 2.79770 D16 0.75077 -0.00000 0.00000 -0.00001 -0.00001 0.75076 D17 1.70848 -0.00000 0.00000 -0.00000 -0.00000 1.70847 D18 -0.43013 0.00000 0.00000 -0.00000 -0.00000 -0.43013 D19 -2.47707 -0.00000 0.00000 -0.00000 -0.00000 -2.47707 D20 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13423 0.00000 0.00000 0.00000 0.00000 3.13424 D26 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 -0.00001 -0.00001 -3.13867 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D29 -3.13833 0.00000 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-0.00000 -0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.617403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902623 8.103301 6.707138 2 9 0 -1.697550 11.031062 3.033314 3 9 0 2.321386 9.169085 -0.073991 4 8 0 1.177223 8.315211 4.492731 5 7 0 1.079575 11.286794 4.980644 6 7 0 2.365584 11.070339 5.324574 7 7 0 2.158107 13.025411 4.211696 8 7 0 -0.480595 7.326318 6.511782 9 7 0 3.577254 4.015129 12.028404 10 6 0 2.968197 12.140256 4.843189 11 6 0 0.976805 12.448671 4.315886 12 6 0 0.046920 10.313852 5.240962 13 6 0 0.063463 9.133609 4.239664 14 6 0 -1.258225 8.319397 4.395987 15 6 0 -1.262747 7.089745 3.487168 16 6 0 -1.428023 7.895493 5.824426 17 6 0 -2.170545 7.374881 8.072380 18 6 0 -0.877246 7.027817 7.795490 19 6 0 2.820833 4.525209 11.312927 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209533 6.270327 10.078511 22 6 0 0.686241 5.659450 10.933966 23 6 0 1.889846 5.153186 10.432458 24 6 0 2.181532 5.265115 9.070324 25 6 0 1.275823 5.875736 8.223195 26 6 0 0.192926 9.629566 2.812042 27 6 0 1.221442 9.171288 1.995202 28 6 0 1.317948 9.627578 0.693818 29 6 0 0.424522 10.533185 0.153490 30 6 0 -0.603796 11.000359 0.960237 31 6 0 -0.697584 10.542469 2.259112 32 1 0 4.028963 12.289565 4.958815 33 1 0 0.036833 12.824720 3.947795 34 1 0 0.991242 7.853617 5.328406 35 1 0 -2.085156 8.975301 4.125423 36 1 0 -2.727356 7.232297 8.982128 37 1 0 -1.127876 6.671790 10.482422 38 1 0 0.464238 5.577304 11.987857 39 1 0 3.110943 4.872836 8.683915 40 1 0 1.495117 5.957154 7.169192 41 1 0 1.937589 8.464207 2.381891 42 1 0 0.535078 10.864575 -0.868053 43 1 0 -1.328203 11.713676 0.596315 44 1 0 -0.907549 10.831559 5.209658 45 1 0 0.199255 9.921150 6.243410 46 1 0 -0.412448 6.452165 3.721740 47 1 0 -2.178374 6.518442 3.627673 48 1 0 -1.197882 7.387575 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849842 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646897 4.215455 4.784679 0.000000 5 N 5.382687 3.401458 5.619263 3.012955 0.000000 6 N 6.202323 4.664812 5.723742 3.113663 1.348688 7 N 7.487683 4.498012 5.767584 4.819451 2.185704 8 N 2.551095 5.225499 7.390486 2.793355 4.523702 9 N 9.328335 12.568154 13.213947 9.002067 10.430073 10 C 7.364635 5.125930 5.781425 4.238087 2.077062 11 C 6.296848 3.287367 5.642216 4.142093 1.342544 12 C 3.966865 2.903666 5.893421 2.414954 1.442483 13 C 3.993448 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066432 5.789325 2.437372 3.822639 15 C 3.752958 3.991116 5.463654 2.909704 5.033106 16 C 1.731130 4.206512 7.104324 2.955821 4.301272 17 C 1.711847 6.243682 9.474174 4.990556 5.951905 18 C 2.538372 6.275125 8.760423 4.097126 5.467302 19 C 8.171536 11.458355 12.307596 7.973747 9.425966 20 C 3.975418 7.546997 9.488112 4.770621 6.242814 21 C 4.688143 8.632125 10.857331 6.107829 7.267392 22 C 6.059573 9.846673 11.669033 6.984528 8.201448 23 C 6.748997 10.107728 11.256071 6.766579 8.246209 24 C 6.283994 9.205374 9.943793 5.591608 7.362092 25 C 4.971910 7.896404 8.987917 4.458377 6.311276 26 C 5.204199 2.363694 3.615463 2.349699 2.869736 27 C 6.352232 3.613441 2.343382 2.640545 3.661742 28 C 7.503110 4.066477 1.344111 4.021673 4.602900 29 C 7.741094 3.611712 2.347469 4.931022 4.929344 30 C 6.834064 2.344118 3.602760 4.781272 4.368004 31 C 5.531426 1.355745 4.055088 3.669419 3.334524 32 H 8.284222 6.171251 6.162982 4.913771 3.115271 33 H 6.208557 2.657361 5.895558 4.683280 2.125866 34 H 4.138288 4.753231 5.717135 0.972631 3.451875 35 H 2.844977 2.359892 6.090175 3.348693 4.011224 36 H 2.442324 7.132986 10.547712 6.047572 6.851536 37 H 4.410411 8.649681 11.382958 6.625006 7.512700 38 H 6.752956 10.705169 12.721559 8.011329 9.059688 39 H 7.106795 9.642336 9.786831 5.758058 7.679812 40 H 4.915238 7.283073 7.966362 3.581192 5.776459 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889142 43 H 7.270197 2.557605 4.499306 5.745327 5.020155 44 H 3.696777 2.323871 6.411458 3.345485 2.051426 45 H 3.625089 3.890307 6.706608 2.569112 2.057796 46 H 4.223722 4.805384 5.409535 2.567570 5.213886 47 H 3.538279 4.576919 6.401255 3.903426 5.931437 48 H 4.648454 3.724793 4.678699 3.272051 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850555 6.688259 0.000000 9 N 9.807419 12.012497 7.606789 0.000000 10 C 1.318938 1.355924 6.152427 10.863514 0.000000 11 C 2.201354 1.318696 5.760596 11.720490 2.082982 12 C 2.440383 3.587346 3.289166 9.909921 3.468117 13 C 3.198080 4.419779 2.953780 9.960423 4.223938 14 C 4.643484 5.818234 2.463229 10.008115 5.715032 15 C 5.690868 6.889072 3.133053 10.287448 6.726614 16 C 4.972017 6.463535 1.301552 8.865628 6.189312 17 C 6.464001 8.097567 2.300816 7.744369 7.716420 18 C 5.741372 7.617617 1.376351 6.843714 7.045605 19 C 8.882925 11.095952 6.465032 1.159422 9.993406 20 C 6.221080 8.289315 2.455748 5.377765 7.516404 21 C 7.229887 9.255075 3.729631 4.819519 8.483079 22 C 7.972652 10.080312 4.867820 3.501363 9.181815 23 C 7.831316 10.037021 5.070819 2.586418 9.012321 24 C 6.911233 9.155819 4.228666 3.501534 8.108950 25 C 6.047602 8.245509 2.849234 4.820586 7.316610 26 C 3.620648 4.165662 4.409836 11.310036 4.258081 27 C 4.000022 4.543617 5.167237 11.523930 4.469559 28 C 4.962157 4.962520 6.509935 12.848225 5.123881 29 C 5.549448 5.068091 7.178517 13.908211 5.571915 30 C 5.279162 4.722387 6.658333 13.739685 5.397761 31 C 4.365627 4.258234 5.336282 12.502779 4.761127 32 H 2.094546 2.144705 6.883432 10.892631 1.077444 33 H 3.224353 2.147027 6.088857 12.467546 3.140560 34 H 3.498018 5.418124 1.960797 8.143182 4.745425 35 H 5.063223 5.866525 3.314886 10.914362 6.005706 36 H 7.351619 8.954605 3.340567 7.705718 8.582436 37 H 7.625935 9.512528 4.075949 5.620156 8.859056 38 H 8.842392 10.900100 5.825733 3.483232 10.019403 39 H 7.088707 9.347359 4.861778 3.484066 8.221127 40 H 5.504997 7.690683 2.492035 5.631935 6.768383 41 H 3.954047 4.919492 4.919187 10.748860 4.542409 42 H 6.460783 5.753893 8.246988 14.916043 6.337643 43 H 6.034432 5.190952 7.413507 14.629551 6.056150 44 H 3.283843 3.899636 3.763579 10.633554 4.107116 45 H 2.618754 4.195402 2.695806 8.930740 3.814720 46 H 5.622639 7.074982 2.924572 9.531921 6.711243 47 H 6.651827 7.841352 3.442848 10.486473 7.718126 48 H 5.879552 6.795512 4.132768 11.228119 6.760839 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866894 3.896907 2.549992 1.529058 0.000000 16 C 5.365661 2.892118 2.503783 1.499654 2.477765 17 C 7.054105 4.644527 4.772172 3.903883 4.682902 18 C 6.703045 4.263534 4.238301 3.656493 4.325979 19 C 10.730344 8.835822 8.880963 8.881365 9.192116 20 C 7.544465 5.242681 5.249703 4.912689 5.438165 21 C 8.531540 6.310130 6.508844 6.131029 6.725066 22 C 9.485617 7.381225 7.567781 7.321300 7.829374 23 C 9.564006 7.548542 7.584863 7.508277 7.869318 24 C 8.698248 6.686578 6.541158 6.558200 6.809109 25 C 7.652448 5.486419 5.286973 5.200039 5.508913 26 C 3.289888 2.527690 1.516852 2.516200 3.004241 27 C 4.023265 3.635920 2.525856 3.555030 3.567910 28 C 4.603729 4.771059 3.793516 4.696175 4.572022 29 C 4.615154 5.106179 4.334281 5.072600 5.081098 30 C 3.981996 4.383986 3.832053 4.406837 4.702392 31 C 3.266114 3.081879 2.546893 3.134103 3.707942 32 H 3.123194 4.454180 5.118831 6.635763 7.563469 33 H 1.077242 2.824330 3.702728 4.709138 5.898391 34 H 4.705308 2.636693 1.919509 2.479205 3.009008 35 H 4.634239 2.753523 2.157469 1.089601 2.153845 36 H 7.918660 5.584703 5.821909 4.936883 5.688584 37 H 8.707939 6.489812 6.815561 6.306844 7.009027 38 H 10.312010 8.254068 8.534778 8.253632 8.805208 39 H 9.001527 7.130695 6.869693 7.025292 7.144931 40 H 7.109838 4.979575 4.552103 4.566372 4.737709 41 H 4.532041 3.894882 2.722456 3.780314 3.654166 42 H 5.438539 6.153182 5.413634 6.115879 6.037339 43 H 4.437170 5.042143 4.676266 5.095442 5.453627 44 H 2.639066 1.086283 2.183297 2.663830 4.134526 45 H 3.272353 1.087347 2.157234 2.846547 4.213214 46 H 6.183940 4.175126 2.772161 2.157894 1.088367 47 H 6.752511 4.686126 3.498495 2.163429 1.088348 48 H 5.818476 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714140 3.014990 2.496360 3.708415 1.398908 22 C 5.964679 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195447 4.257304 1.426996 2.791349 24 C 5.521198 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257944 6.734672 27 C 4.828072 7.187820 6.530108 10.533951 7.362843 28 C 6.071541 8.466842 7.874731 11.876798 8.739046 29 C 6.522948 8.911682 8.507783 12.898493 9.517751 30 C 5.829226 8.135193 7.910535 12.682029 9.047037 31 C 4.500165 6.782132 6.560224 11.426209 7.714653 32 H 7.059451 8.501899 7.733279 10.105421 8.039377 33 H 5.474013 7.182302 7.017434 11.440180 8.010609 34 H 2.469946 4.213725 3.203076 7.088032 3.802406 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718418 2.721980 4.570542 2.155825 38 H 6.851462 5.050181 4.634599 2.667579 3.396647 39 H 6.157543 5.876080 4.619404 2.667717 3.397234 40 H 3.756368 4.032713 2.677065 4.580232 2.144417 41 H 4.847868 7.102468 6.268458 9.800981 6.920221 42 H 7.580137 9.971444 9.579789 13.920794 10.586200 43 H 6.474691 8.684827 8.601672 13.554864 9.808987 44 H 3.044555 4.662505 4.599554 9.535239 5.743960 45 H 2.631895 3.929958 3.455313 7.854226 4.314599 46 H 2.745155 4.782298 4.140393 8.473098 5.014332 47 H 2.699078 4.526475 4.395805 9.382334 5.560908 48 H 3.427888 5.713597 5.374940 10.150520 6.475021 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782820 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015487 9.053774 8.999348 7.884737 6.674166 27 C 8.706501 9.618781 9.369056 8.138631 7.046384 28 C 10.083491 11.000260 10.732585 9.483814 8.412468 29 C 10.820352 11.833869 11.693963 10.504741 9.356105 30 C 10.279668 11.387044 11.407483 10.316229 9.085444 31 C 8.923698 10.050470 10.126340 9.084734 7.825793 32 H 8.967015 9.530721 9.244701 8.346280 7.705398 33 H 8.978109 10.028430 10.214546 9.380174 8.252425 34 H 5.148996 6.027412 5.843900 4.703093 3.517500 35 H 6.802507 8.064228 8.377822 7.511468 6.139644 36 H 2.909790 4.235112 5.267326 5.289118 4.294378 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286205 9.086832 8.704986 7.418142 6.423313 42 H 11.894907 12.899760 12.734085 11.525454 10.396538 43 H 10.990610 12.148195 12.253391 11.212092 9.951472 44 H 6.708040 7.877727 8.206521 7.445298 6.197476 45 H 5.310708 6.356143 6.568083 5.796510 4.630759 46 H 6.362607 7.338373 7.212603 6.061779 4.842069 47 H 6.749163 7.894670 8.044840 7.085342 5.784754 48 H 7.780640 8.868284 8.852730 7.736752 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138036 5.137006 5.711915 6.258436 6.254050 33 H 3.394600 4.308536 4.738284 4.449515 3.558680 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876729 4.949922 4.039020 36 H 7.234978 8.256503 9.528795 9.938563 9.113645 37 H 8.326325 9.154217 10.513587 11.135850 10.472974 38 H 10.034442 10.646279 12.028669 12.830222 12.335260 39 H 8.100629 8.172257 9.469111 10.584165 10.535702 40 H 5.845261 6.097191 7.445394 8.444307 8.269854 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899033 4.197837 5.176410 5.237201 4.263607 45 H 3.443740 4.433332 5.668829 6.124741 5.451743 46 H 3.360046 3.611670 4.716549 5.485221 5.324339 47 H 3.995924 4.610998 5.522545 5.912967 5.448127 48 H 2.664142 3.038843 3.795240 4.214883 3.949855 31 32 33 34 35 31 C 0.000000 32 H 5.716729 0.000000 33 H 2.932522 4.152789 0.000000 34 H 4.416178 5.389061 5.246794 0.000000 35 H 2.804369 7.004379 4.399137 3.488491 0.000000 36 H 7.763772 9.349377 8.016261 5.250114 5.199814 37 H 9.098908 9.416083 9.050770 5.696600 6.828908 38 H 10.984133 10.352253 10.832835 7.057451 8.936648 39 H 9.376978 8.350269 9.752611 4.963630 8.038004 40 H 7.066962 7.169768 7.724471 2.690531 5.584989 41 H 3.358331 5.064360 5.007894 3.154417 4.414022 42 H 3.376739 6.941917 5.223295 6.904351 5.947249 43 H 2.129389 6.932696 3.785519 6.532424 4.530593 44 H 2.972100 5.153431 2.541032 3.533787 2.451125 45 H 4.130979 4.682545 3.704989 2.395656 3.255616 46 H 4.353295 7.438529 6.392371 2.552604 3.054035 47 H 4.500944 8.579559 6.691693 3.836881 2.508506 48 H 3.199559 7.594917 5.775282 3.652350 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263491 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304104 4.943526 4.291545 0.000000 40 H 4.768858 4.285824 4.942320 2.465973 0.000000 41 H 8.175723 8.844684 10.138025 7.347803 5.422117 42 H 10.993770 12.213850 13.900888 11.566161 9.465821 43 H 9.610527 11.099362 13.062738 11.485311 9.182124 44 H 5.522491 6.719692 8.685216 7.982801 5.776886 45 H 4.826548 5.503530 7.206795 6.318185 4.271955 46 H 5.799921 6.801977 8.358388 6.287427 3.970991 47 H 5.429656 6.936473 8.818267 7.500032 5.133415 48 H 6.718191 8.072327 9.856944 7.990552 5.625196 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657836 6.246666 4.715719 0.000000 45 H 4.478372 7.181624 6.118492 1.767061 0.000000 46 H 3.371376 6.436875 6.187923 4.651679 4.332073 47 H 4.720077 6.816395 6.074733 4.766619 4.906488 48 H 3.315712 5.103962 4.705254 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632167989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233643144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000012 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3459 3289. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000098 0.000005769 0.000002263 2 9 0.000002951 0.000004329 0.000002025 3 9 -0.000002790 -0.000002504 -0.000001309 4 8 -0.000001003 -0.000001386 -0.000000728 5 7 0.000004752 -0.000001414 0.000000156 6 7 0.000004587 -0.000003708 -0.000000971 7 7 0.000007706 -0.000003151 -0.000000309 8 7 -0.000001504 0.000001286 0.000000317 9 7 -0.000003638 -0.000007544 -0.000003344 10 6 0.000006311 -0.000004648 -0.000001133 11 6 0.000006508 -0.000001078 0.000000423 12 6 0.000003234 0.000000654 0.000000615 13 6 0.000000084 0.000000732 0.000000336 14 6 -0.000001103 0.000003275 0.000001076 15 6 -0.000004152 0.000003431 0.000000833 16 6 -0.000000851 0.000003238 0.000001154 17 6 -0.000000262 0.000004082 0.000001553 18 6 -0.000001057 0.000001773 0.000000607 19 6 -0.000003300 -0.000005894 -0.000002739 20 6 -0.000001654 -0.000000230 -0.000000328 21 6 -0.000000870 -0.000000017 -0.000000100 22 6 -0.000001380 -0.000001911 -0.000000894 23 6 -0.000002641 -0.000004056 -0.000001854 24 6 -0.000003446 -0.000004252 -0.000001999 25 6 -0.000003001 -0.000002330 -0.000001292 26 6 0.000000127 0.000000847 0.000000368 27 6 -0.000001299 -0.000000901 -0.000000486 28 6 -0.000001448 -0.000000712 -0.000000499 29 6 -0.000000075 0.000000980 0.000000409 30 6 0.000001373 0.000002740 0.000001270 31 6 0.000001426 0.000002679 0.000001146 32 1 0.000006663 -0.000006814 -0.000001853 33 1 0.000006919 0.000000955 0.000001176 34 1 -0.000001372 -0.000001227 -0.000000583 35 1 -0.000000107 0.000004817 0.000001857 36 1 0.000000133 0.000004957 0.000001921 37 1 0.000000183 0.000001580 0.000000650 38 1 -0.000000781 -0.000001700 -0.000000757 39 1 -0.000004481 -0.000005899 -0.000002835 40 1 -0.000003543 -0.000002540 -0.000001424 41 1 -0.000002336 -0.000002333 -0.000001165 42 1 -0.000000217 0.000001031 0.000000381 43 1 0.000002445 0.000004189 0.000001918 44 1 0.000004131 0.000002402 0.000001419 45 1 0.000003181 0.000000077 0.000000408 46 1 -0.000005107 0.000001776 0.000000090 47 1 -0.000005075 0.000005112 0.000001382 48 1 -0.000004317 0.000003539 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007706 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000037 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 111 DE= -1.46D-11 DEPred=-1.62D-11 R= 9.00D-01 Trust test= 9.00D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00182 0.00233 0.00318 0.00364 0.00695 Eigenvalues --- 0.00893 0.01140 0.01383 0.01689 0.01752 Eigenvalues --- 0.01806 0.01887 0.01949 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02244 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02309 0.02314 0.02320 0.02337 0.02559 Eigenvalues --- 0.02608 0.02680 0.03892 0.04723 0.04857 Eigenvalues --- 0.04959 0.05131 0.05436 0.05463 0.05595 Eigenvalues --- 0.05698 0.05958 0.05990 0.06596 0.06921 Eigenvalues --- 0.07592 0.08431 0.08486 0.09621 0.12791 Eigenvalues --- 0.14823 0.15566 0.15903 0.15914 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16036 0.16091 0.16183 0.16557 0.17206 Eigenvalues --- 0.19170 0.19584 0.21116 0.22056 0.22225 Eigenvalues --- 0.22895 0.22966 0.23130 0.23648 0.24104 Eigenvalues --- 0.24303 0.24654 0.24962 0.25000 0.25052 Eigenvalues --- 0.25301 0.25753 0.25894 0.26602 0.26649 Eigenvalues --- 0.29574 0.30053 0.30466 0.31089 0.32452 Eigenvalues --- 0.33726 0.34710 0.34943 0.34992 0.35054 Eigenvalues --- 0.35081 0.35244 0.35439 0.35856 0.35951 Eigenvalues --- 0.35990 0.36007 0.36048 0.36066 0.36179 Eigenvalues --- 0.36424 0.36495 0.36739 0.37499 0.39025 Eigenvalues --- 0.39314 0.40623 0.41491 0.42454 0.42963 Eigenvalues --- 0.43257 0.43900 0.46088 0.46184 0.47068 Eigenvalues --- 0.47149 0.47405 0.47627 0.48005 0.48353 Eigenvalues --- 0.48847 0.49689 0.50753 0.52241 0.52951 Eigenvalues --- 0.53654 0.53745 0.54630 0.55823 0.60392 Eigenvalues --- 0.63706 0.68777 1.29138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.03788526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81772053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.619046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902638 8.103271 6.707130 2 9 0 -1.697540 11.031077 3.033326 3 9 0 2.321364 9.169070 -0.074003 4 8 0 1.177216 8.315197 4.492722 5 7 0 1.079596 11.286782 4.980639 6 7 0 2.365607 11.070313 5.324553 7 7 0 2.158137 13.025394 4.211689 8 7 0 -0.480596 7.326329 6.511787 9 7 0 3.577267 4.015171 12.028420 10 6 0 2.968225 12.140226 4.843167 11 6 0 0.976830 12.448664 4.315889 12 6 0 0.046935 10.313848 5.240963 13 6 0 0.063462 9.133606 4.239663 14 6 0 -1.258231 8.319406 4.395991 15 6 0 -1.262769 7.089757 3.487166 16 6 0 -1.428027 7.895495 5.824428 17 6 0 -2.170559 7.374850 8.072371 18 6 0 -0.877253 7.027809 7.795490 19 6 0 2.820842 4.525241 11.312940 20 6 0 0.069063 6.385242 8.712453 21 6 0 -0.209566 6.270272 10.078502 22 6 0 0.686212 5.659405 10.933961 23 6 0 1.889851 5.153206 10.432468 24 6 0 2.181565 5.265190 9.070344 25 6 0 1.275852 5.875800 8.223212 26 6 0 0.192922 9.629565 2.812041 27 6 0 1.221430 9.171279 1.995195 28 6 0 1.317933 9.627572 0.693812 29 6 0 0.424513 10.533187 0.153490 30 6 0 -0.603797 11.000369 0.960243 31 6 0 -0.697583 10.542478 2.259118 32 1 0 4.028994 12.289524 4.958782 33 1 0 0.036858 12.824725 3.947812 34 1 0 0.991238 7.853610 5.328401 35 1 0 -2.085158 8.975318 4.125434 36 1 0 -2.727377 7.232253 8.982113 37 1 0 -1.127936 6.671683 10.482404 38 1 0 0.464186 5.577216 11.987844 39 1 0 3.111002 4.872962 8.683946 40 1 0 1.495170 5.957259 7.169218 41 1 0 1.937572 8.464191 2.381879 42 1 0 0.535067 10.864578 -0.868052 43 1 0 -1.328199 11.713694 0.596327 44 1 0 -0.907530 10.831563 5.209665 45 1 0 0.199273 9.921144 6.243410 46 1 0 -0.412471 6.452171 3.721728 47 1 0 -2.178399 6.518459 3.627676 48 1 0 -1.197912 7.387592 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849860 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646905 4.215455 4.784678 0.000000 5 N 5.382722 3.401456 5.619261 3.012956 0.000000 6 N 6.202359 4.664807 5.723730 3.113660 1.348688 7 N 7.487720 4.498008 5.767584 4.819454 2.185705 8 N 2.551095 5.225495 7.390487 2.793354 4.523693 9 N 9.328336 12.568144 13.213955 9.002067 10.430047 10 C 7.364672 5.125925 5.781415 4.238086 2.077062 11 C 6.296883 3.287366 5.642221 4.142097 1.342544 12 C 3.966897 2.903665 5.893421 2.414955 1.442483 13 C 3.993461 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752939 3.991115 5.463650 2.909703 5.033106 16 C 1.731130 4.206514 7.104323 2.955822 4.301276 17 C 1.711847 6.243694 9.474175 4.990565 5.951934 18 C 2.538372 6.275127 8.760425 4.097131 5.467311 19 C 8.171537 11.458346 12.307603 7.973748 9.425943 20 C 3.975418 7.546996 9.488117 4.770625 6.242812 21 C 4.688142 8.632140 10.857348 6.107850 7.267429 22 C 6.059573 9.846682 11.669050 6.984545 8.201472 23 C 6.748998 10.107721 11.256078 6.766581 8.246193 24 C 6.283996 9.205352 9.943787 5.591591 7.362037 25 C 4.971913 7.896383 8.987908 4.458357 6.311222 26 C 5.204208 2.363694 3.615463 2.349699 2.869734 27 C 6.352236 3.613440 2.343382 2.640544 3.661740 28 C 7.503113 4.066477 1.344111 4.021672 4.602898 29 C 7.741099 3.611712 2.347469 4.931021 4.929342 30 C 6.834073 2.344119 3.602761 4.781272 4.368001 31 C 5.531438 1.355745 4.055088 3.669419 3.334521 32 H 8.284259 6.171245 6.162966 4.913768 3.115271 33 H 6.208590 2.657366 5.895573 4.683288 2.125866 34 H 4.138296 4.753230 5.717135 0.972631 3.451871 35 H 2.844977 2.359893 6.090175 3.348693 4.011223 36 H 2.442322 7.133000 10.547714 6.047582 6.851572 37 H 4.410409 8.649713 11.382985 6.625041 7.512773 38 H 6.752955 10.705187 12.721583 8.011355 9.059734 39 H 7.106797 9.642300 9.786814 5.758026 7.679724 40 H 4.915243 7.283037 7.966340 3.581145 5.776365 41 H 6.501207 4.497481 2.583700 2.248554 3.931500 42 H 8.765045 4.498112 2.587686 5.970728 5.889139 43 H 7.270208 2.557605 4.499306 5.745326 5.020152 44 H 3.696814 2.323870 6.411457 3.345486 2.051426 45 H 3.625127 3.890307 6.706607 2.569114 2.057796 46 H 4.223705 4.805380 5.409525 2.567568 5.213884 47 H 3.538246 4.576920 6.401252 3.903424 5.931437 48 H 4.648435 3.724789 4.678699 3.272054 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850547 6.688251 0.000000 9 N 9.807394 12.012465 7.606790 0.000000 10 C 1.318938 1.355924 6.152420 10.863485 0.000000 11 C 2.201353 1.318697 5.760588 11.720461 2.082982 12 C 2.440383 3.587347 3.289157 9.909902 3.468117 13 C 3.198076 4.419780 2.953777 9.960419 4.223936 14 C 4.643481 5.818234 2.463231 10.008119 5.715030 15 C 5.690864 6.889071 3.133065 10.287471 6.726611 16 C 4.972022 6.463540 1.301552 8.865630 6.189317 17 C 6.464035 8.097599 2.300816 7.744370 7.716455 18 C 5.741385 7.617626 1.376351 6.843715 7.045617 19 C 8.882904 11.095925 6.465034 1.159422 9.993382 20 C 6.221082 8.289313 2.455748 5.377766 7.516406 21 C 7.229934 9.255117 3.729635 4.819519 8.483128 22 C 7.972687 10.080341 4.867823 3.501363 9.181851 23 C 7.831302 10.037002 5.070820 2.586418 9.012304 24 C 6.911170 9.155754 4.228666 3.501534 8.108883 25 C 6.047541 8.245449 2.849232 4.820586 7.316548 26 C 3.620640 4.165661 4.409834 11.310033 4.258075 27 C 4.000012 4.543617 5.167237 11.523932 4.469551 28 C 4.962146 4.962519 6.509935 12.848228 5.123871 29 C 5.549436 5.068089 7.178516 13.908211 5.571905 30 C 5.279153 4.722383 6.658332 13.739680 5.397751 31 C 4.365619 4.258231 5.336280 12.502773 4.761120 32 H 2.094545 2.144705 6.883424 10.892601 1.077444 33 H 3.224353 2.147027 6.088849 12.467516 3.140560 34 H 3.498011 5.418122 1.960796 8.143181 4.745420 35 H 5.063220 5.866524 3.314885 10.914362 6.005703 36 H 7.351662 8.954645 3.340567 7.705721 8.582480 37 H 7.626022 9.512612 4.075956 5.620156 8.859148 38 H 8.842452 10.900156 5.825737 3.483232 10.019467 39 H 7.088603 9.347255 4.861775 3.484066 8.221015 40 H 5.504886 7.690580 2.492031 5.631934 6.768271 41 H 3.954038 4.919494 4.919187 10.748866 4.542403 42 H 6.460771 5.753890 8.246988 14.916043 6.337631 43 H 6.034423 5.190947 7.413505 14.629545 6.056141 44 H 3.283843 3.899636 3.763570 10.633533 4.107116 45 H 2.618757 4.195402 2.695795 8.930717 3.814722 46 H 5.622633 7.074980 2.924589 9.531952 6.711238 47 H 6.651823 7.841352 3.442859 10.486497 7.718123 48 H 5.879548 6.795511 4.132779 11.228144 6.760836 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439427 1.547852 0.000000 14 C 4.696028 2.528880 1.560202 0.000000 15 C 5.866896 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892123 2.503785 1.499654 2.477765 17 C 7.054133 4.644552 4.772182 3.903882 4.682891 18 C 6.703052 4.263541 4.238305 3.656495 4.325982 19 C 10.730319 8.835805 8.880959 8.881369 9.192137 20 C 7.544461 5.242678 5.249703 4.912691 5.438175 21 C 8.531575 6.310158 6.508861 6.131034 6.725066 22 C 9.485640 7.381242 7.567795 7.321305 7.829380 23 C 9.563987 7.548529 7.584861 7.508281 7.869337 24 C 8.698191 6.686536 6.541138 6.558202 6.809139 25 C 7.652394 5.486376 5.286952 5.200039 5.508941 26 C 3.289892 2.527690 1.516852 2.516199 3.004239 27 C 4.023270 3.635920 2.525855 3.555028 3.567906 28 C 4.603733 4.771058 3.793516 4.696174 4.572018 29 C 4.615157 5.106178 4.334281 5.072600 5.081094 30 C 3.981997 4.383985 3.832053 4.406837 4.702389 31 C 3.266115 3.081879 2.546893 3.134103 3.707939 32 H 3.123194 4.454180 5.118827 6.635760 7.563464 33 H 1.077242 2.824330 3.702734 4.709142 5.898396 34 H 4.705306 2.636689 1.919508 2.479207 3.009015 35 H 4.634239 2.753523 2.157468 1.089601 2.153844 36 H 7.918695 5.584733 5.821920 4.936882 5.688570 37 H 8.708011 6.489869 6.815594 6.306853 7.009018 38 H 10.312055 8.254101 8.534799 8.253638 8.805208 39 H 9.001437 7.130630 6.869661 7.025292 7.144969 40 H 7.109747 4.979500 4.552061 4.566370 4.737752 41 H 4.532047 3.894882 2.722456 3.780313 3.654163 42 H 5.438542 6.153182 5.413634 6.115879 6.037335 43 H 4.437170 5.042143 4.676266 5.095442 5.453624 44 H 2.639064 1.086283 2.183298 2.663830 4.134527 45 H 3.272352 1.087347 2.157235 2.846548 4.213217 46 H 6.183940 4.175127 2.772159 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088348 48 H 5.818477 4.236239 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195449 4.257306 1.426996 2.791350 24 C 5.521198 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191999 5.722688 10.257942 6.734674 27 C 4.828071 7.187824 6.530111 10.533953 7.362846 28 C 6.071541 8.466845 7.874734 11.876801 8.739049 29 C 6.522949 8.911687 8.507786 12.898494 9.517753 30 C 5.829227 8.135201 7.910537 12.682026 9.047038 31 C 4.500167 6.782141 6.560227 11.426205 7.714654 32 H 7.059455 8.501936 7.733292 10.105397 8.039381 33 H 5.474019 7.182326 7.017439 11.440154 8.010604 34 H 2.469947 4.213733 3.203081 7.088032 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825403 2.718413 2.721981 4.570542 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396648 39 H 6.157542 5.876084 4.619404 2.667717 3.397234 40 H 3.756368 4.032719 2.677066 4.580232 2.144418 41 H 4.847867 7.102471 6.268461 9.800987 6.920225 42 H 7.580138 9.971448 9.579791 13.920796 10.586203 43 H 6.474693 8.684835 8.601675 13.554859 9.808987 44 H 3.044560 4.662530 4.599560 9.535220 5.743956 45 H 2.631901 3.929989 3.455321 7.854205 4.314595 46 H 2.745157 4.782291 4.140400 8.473127 5.014348 47 H 2.699075 4.526453 4.395803 9.382356 5.560915 48 H 3.427887 5.713587 5.374943 10.150543 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015504 9.053788 8.999348 7.884721 6.674149 27 C 8.706518 9.618797 9.369059 8.138620 7.046371 28 C 10.083508 11.000276 10.732589 9.483804 8.412457 29 C 10.820368 11.833883 11.693964 10.504728 9.356091 30 C 10.279683 11.387057 11.407481 10.316213 9.085428 31 C 8.923714 10.050481 10.126337 9.084716 7.825774 32 H 8.967069 9.530762 9.244685 8.346209 7.705333 33 H 8.978137 10.028446 10.214526 9.380121 8.252376 34 H 5.149015 6.027427 5.843901 4.703077 3.517480 35 H 6.802510 8.064230 8.377823 7.511466 6.139641 36 H 2.909785 4.235109 5.267329 5.289124 4.294384 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286223 9.086849 8.704991 7.418133 6.423302 42 H 11.894923 12.899774 12.734087 11.525443 10.396526 43 H 10.990625 12.148207 12.253387 11.212074 9.951455 44 H 6.708063 7.877740 8.206506 7.445258 6.197436 45 H 5.310739 6.356162 6.568066 5.796460 4.630707 46 H 6.362613 7.338384 7.212630 6.061819 4.842107 47 H 6.749152 7.894667 8.044859 7.085380 5.784791 48 H 7.780643 8.868293 8.852751 7.736782 6.467238 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138027 5.136994 5.711901 6.258421 6.254037 33 H 3.394610 4.308548 4.738298 4.449528 3.558691 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876730 4.949923 4.039021 36 H 7.234987 8.256508 9.528800 9.938569 9.113654 37 H 8.326356 9.154246 10.513615 11.135878 10.473003 38 H 10.034464 10.646302 12.028692 12.830243 12.335281 39 H 8.100600 8.172233 9.469089 10.584141 10.535674 40 H 5.845226 6.097161 7.445367 8.444279 8.269824 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899033 4.197837 5.176410 5.237201 4.263606 45 H 3.443740 4.433332 5.668829 6.124741 5.451742 46 H 3.360039 3.611662 4.716540 5.485212 5.324332 47 H 3.995923 4.610996 5.522543 5.912965 5.448127 48 H 2.664141 3.038843 3.795238 4.214879 3.949850 31 32 33 34 35 31 C 0.000000 32 H 5.716719 0.000000 33 H 2.932532 4.152789 0.000000 34 H 4.416178 5.389054 5.246794 0.000000 35 H 2.804370 7.004376 4.399140 3.488492 0.000000 36 H 7.763782 9.349424 8.016291 5.250123 5.199813 37 H 9.098939 9.416182 9.050832 5.696630 6.828915 38 H 10.984154 10.352326 10.832871 7.057473 8.936652 39 H 9.376947 8.350146 9.752531 4.963601 8.037999 40 H 7.066928 7.169649 7.724391 2.690483 5.584984 41 H 3.358331 5.064350 5.007906 3.154417 4.414022 42 H 3.376739 6.941901 5.223307 6.904351 5.947250 43 H 2.129389 6.932684 3.785528 6.532424 4.530594 44 H 2.972100 5.153432 2.541030 3.533783 2.451125 45 H 4.130979 4.682548 3.704987 2.395651 3.255616 46 H 4.353289 7.438522 6.392375 2.552613 3.054035 47 H 4.500944 8.579554 6.691699 3.836886 2.508508 48 H 3.199555 7.594912 5.775288 3.652360 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263476 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304112 4.943526 4.291545 0.000000 40 H 4.768868 4.285825 4.942319 2.465971 0.000000 41 H 8.175726 8.844712 10.138049 7.347782 5.422087 42 H 10.993775 12.213878 13.900909 11.566139 9.465796 43 H 9.610537 11.099392 13.062758 11.485281 9.182094 44 H 5.522521 6.719744 8.685244 7.982741 5.776821 45 H 4.826584 5.503595 7.206831 6.318111 4.271868 46 H 5.799911 6.801972 8.358394 6.287477 3.971048 47 H 5.429629 6.936443 8.818253 7.500085 5.133475 48 H 6.718177 8.072321 9.856947 7.990590 5.625235 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657836 6.246665 4.715719 0.000000 45 H 4.478372 7.181624 6.118492 1.767061 0.000000 46 H 3.371368 6.436866 6.187916 4.651679 4.332076 47 H 4.720074 6.816394 6.074733 4.766620 4.906490 48 H 3.315714 5.103959 4.705249 4.427657 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630020363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231495566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000009 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2396 2189. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2360 72. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000119 0.000005794 0.000002251 2 9 0.000002907 0.000004376 0.000002044 3 9 -0.000002818 -0.000002476 -0.000001306 4 8 -0.000001113 -0.000001346 -0.000000561 5 7 0.000004805 -0.000001161 0.000000032 6 7 0.000004807 -0.000003844 -0.000000829 7 7 0.000007318 -0.000003155 -0.000000310 8 7 -0.000001505 0.000001295 0.000000354 9 7 -0.000003695 -0.000007522 -0.000003381 10 6 0.000006315 -0.000004886 -0.000001083 11 6 0.000006524 -0.000000859 0.000000284 12 6 0.000003122 0.000000492 0.000000590 13 6 0.000000352 0.000000902 0.000000328 14 6 -0.000001143 0.000003198 0.000001144 15 6 -0.000004111 0.000003427 0.000000863 16 6 -0.000000961 0.000003148 0.000001156 17 6 -0.000000206 0.000004127 0.000001589 18 6 -0.000001128 0.000001708 0.000000491 19 6 -0.000003152 -0.000005997 -0.000002628 20 6 -0.000001652 -0.000000203 -0.000000267 21 6 -0.000000838 -0.000000015 -0.000000103 22 6 -0.000001418 -0.000001822 -0.000000910 23 6 -0.000002750 -0.000003983 -0.000001898 24 6 -0.000003537 -0.000004245 -0.000002164 25 6 -0.000002880 -0.000002427 -0.000001246 26 6 0.000000174 0.000000849 0.000000323 27 6 -0.000001284 -0.000000903 -0.000000502 28 6 -0.000001414 -0.000000794 -0.000000452 29 6 -0.000000071 0.000001023 0.000000353 30 6 0.000001368 0.000002757 0.000001220 31 6 0.000001468 0.000002609 0.000001187 32 1 0.000006704 -0.000006785 -0.000001832 33 1 0.000006999 0.000000855 0.000001192 34 1 -0.000001343 -0.000001175 -0.000000685 35 1 -0.000000143 0.000004823 0.000001861 36 1 0.000000152 0.000004938 0.000001960 37 1 0.000000181 0.000001655 0.000000659 38 1 -0.000000768 -0.000001685 -0.000000740 39 1 -0.000004486 -0.000005928 -0.000002828 40 1 -0.000003568 -0.000002568 -0.000001401 41 1 -0.000002364 -0.000002284 -0.000001180 42 1 -0.000000214 0.000001031 0.000000378 43 1 0.000002419 0.000004200 0.000001919 44 1 0.000004151 0.000002363 0.000001425 45 1 0.000003217 0.000000065 0.000000392 46 1 -0.000005156 0.000001793 0.000000077 47 1 -0.000005078 0.000005111 0.000001377 48 1 -0.000004306 0.000003524 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007522 RMS 0.000002834 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 0.000000038 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= -9.09D-13 DEPred=-1.62D-11 R= 5.62D-02 Trust test= 5.62D-02 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00212 0.00227 0.00298 0.00354 0.00701 Eigenvalues --- 0.00893 0.01138 0.01379 0.01689 0.01753 Eigenvalues --- 0.01807 0.01886 0.01949 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02242 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02308 0.02314 0.02320 0.02337 0.02554 Eigenvalues --- 0.02606 0.02680 0.03890 0.04719 0.04852 Eigenvalues --- 0.04969 0.05132 0.05447 0.05461 0.05592 Eigenvalues --- 0.05698 0.05954 0.05995 0.06608 0.06932 Eigenvalues --- 0.07591 0.08446 0.08492 0.09615 0.12789 Eigenvalues --- 0.14782 0.15569 0.15902 0.15911 0.15994 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16545 0.17208 Eigenvalues --- 0.19178 0.19581 0.21122 0.22056 0.22248 Eigenvalues --- 0.22924 0.22969 0.23132 0.23649 0.24107 Eigenvalues --- 0.24313 0.24679 0.24961 0.25001 0.25061 Eigenvalues --- 0.25306 0.25772 0.25893 0.26609 0.26633 Eigenvalues --- 0.29560 0.30051 0.30469 0.31085 0.32444 Eigenvalues --- 0.33723 0.34704 0.34949 0.34990 0.35055 Eigenvalues --- 0.35096 0.35260 0.35438 0.35855 0.35951 Eigenvalues --- 0.35990 0.36007 0.36048 0.36065 0.36176 Eigenvalues --- 0.36427 0.36495 0.36751 0.37509 0.39009 Eigenvalues --- 0.39310 0.40591 0.41504 0.42456 0.42964 Eigenvalues --- 0.43262 0.43885 0.46086 0.46184 0.47053 Eigenvalues --- 0.47143 0.47404 0.47627 0.48006 0.48351 Eigenvalues --- 0.48848 0.49678 0.50748 0.52227 0.52929 Eigenvalues --- 0.53624 0.53743 0.54624 0.55834 0.60394 Eigenvalues --- 0.63719 0.68721 1.29157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.30235489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11863133D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.794393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902622 8.103303 6.707139 2 9 0 -1.697552 11.031061 3.033312 3 9 0 2.321387 9.169084 -0.073990 4 8 0 1.177223 8.315213 4.492732 5 7 0 1.079574 11.286795 4.980643 6 7 0 2.365582 11.070342 5.324578 7 7 0 2.158108 13.025412 4.211695 8 7 0 -0.480595 7.326319 6.511782 9 7 0 3.577254 4.015125 12.028401 10 6 0 2.968197 12.140258 4.843192 11 6 0 0.976805 12.448671 4.315883 12 6 0 0.046919 10.313854 5.240961 13 6 0 0.063462 9.133610 4.239664 14 6 0 -1.258224 8.319398 4.395988 15 6 0 -1.262746 7.089745 3.487169 16 6 0 -1.428022 7.895494 5.824426 17 6 0 -2.170544 7.374884 8.072381 18 6 0 -0.877245 7.027818 7.795491 19 6 0 2.820833 4.525205 11.312926 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209533 6.270326 10.078511 22 6 0 0.686241 5.659449 10.933965 23 6 0 1.889846 5.153184 10.432457 24 6 0 2.181532 5.265114 9.070323 25 6 0 1.275823 5.875735 8.223195 26 6 0 0.192925 9.629566 2.812042 27 6 0 1.221442 9.171288 1.995202 28 6 0 1.317948 9.627578 0.693818 29 6 0 0.424521 10.533183 0.153489 30 6 0 -0.603797 11.000357 0.960235 31 6 0 -0.697585 10.542468 2.259111 32 1 0 4.028962 12.289567 4.958821 33 1 0 0.036834 12.824718 3.947788 34 1 0 0.991242 7.853619 5.328407 35 1 0 -2.085156 8.975301 4.125423 36 1 0 -2.727355 7.232300 8.982129 37 1 0 -1.127875 6.671790 10.482423 38 1 0 0.464239 5.577302 11.987857 39 1 0 3.110942 4.872834 8.683913 40 1 0 1.495117 5.957154 7.169192 41 1 0 1.937589 8.464208 2.381892 42 1 0 0.535078 10.864572 -0.868054 43 1 0 -1.328204 11.713673 0.596313 44 1 0 -0.907550 10.831561 5.209656 45 1 0 0.199253 9.921153 6.243409 46 1 0 -0.412446 6.452166 3.721742 47 1 0 -2.178373 6.518441 3.627674 48 1 0 -1.197881 7.387574 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849841 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646896 4.215455 4.784679 0.000000 5 N 5.382685 3.401460 5.619263 3.012954 0.000000 6 N 6.202320 4.664815 5.723746 3.113664 1.348688 7 N 7.487682 4.498014 5.767583 4.819449 2.185704 8 N 2.551095 5.225500 7.390486 2.793355 4.523703 9 N 9.328335 12.568156 13.213946 9.002067 10.430076 10 C 7.364633 5.125933 5.781429 4.238086 2.077062 11 C 6.296847 3.287368 5.642214 4.142091 1.342544 12 C 3.966863 2.903666 5.893421 2.414954 1.442483 13 C 3.993448 2.856006 4.868993 1.405091 2.493540 14 C 2.844673 3.066433 5.789325 2.437372 3.822639 15 C 3.752959 3.991116 5.463653 2.909704 5.033106 16 C 1.731130 4.206512 7.104324 2.955821 4.301271 17 C 1.711847 6.243682 9.474173 4.990556 5.951904 18 C 2.538372 6.275125 8.760422 4.097126 5.467302 19 C 8.171536 11.458357 12.307595 7.973748 9.425968 20 C 3.975418 7.546998 9.488112 4.770621 6.242815 21 C 4.688143 8.632127 10.857330 6.107829 7.267393 22 C 6.059573 9.846675 11.669033 6.984528 8.201450 23 C 6.748997 10.107730 11.256070 6.766579 8.246212 24 C 6.283994 9.205375 9.943792 5.591608 7.362095 25 C 4.971910 7.896405 8.987916 4.458377 6.311277 26 C 5.204198 2.363694 3.615463 2.349699 2.869737 27 C 6.352232 3.613441 2.343382 2.640545 3.661742 28 C 7.503110 4.066477 1.344111 4.021673 4.602901 29 C 7.741094 3.611711 2.347469 4.931022 4.929346 30 C 6.834063 2.344118 3.602760 4.781272 4.368005 31 C 5.531426 1.355745 4.055088 3.669419 3.334525 32 H 8.284219 6.171254 6.162987 4.913771 3.115271 33 H 6.208557 2.657361 5.895553 4.683278 2.125866 34 H 4.138288 4.753231 5.717135 0.972631 3.451875 35 H 2.844977 2.359892 6.090175 3.348693 4.011225 36 H 2.442324 7.132987 10.547712 6.047571 6.851535 37 H 4.410411 8.649683 11.382958 6.625006 7.512701 38 H 6.752956 10.705171 12.721558 8.011329 9.059690 39 H 7.106794 9.642337 9.786829 5.758059 7.679815 40 H 4.915238 7.283074 7.966361 3.581192 5.776461 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889144 43 H 7.270196 2.557605 4.499306 5.745327 5.020157 44 H 3.696777 2.323870 6.411457 3.345485 2.051426 45 H 3.625087 3.890307 6.706608 2.569113 2.057796 46 H 4.223723 4.805384 5.409535 2.567570 5.213885 47 H 3.538281 4.576919 6.401254 3.903426 5.931437 48 H 4.648455 3.724793 4.678699 3.272051 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850555 6.688259 0.000000 9 N 9.807420 12.012500 7.606788 0.000000 10 C 1.318938 1.355924 6.152427 10.863515 0.000000 11 C 2.201354 1.318696 5.760597 11.720494 2.082982 12 C 2.440383 3.587346 3.289167 9.909924 3.468117 13 C 3.198081 4.419778 2.953781 9.960424 4.223938 14 C 4.643484 5.818234 2.463229 10.008114 5.715032 15 C 5.690869 6.889072 3.133052 10.287446 6.726615 16 C 4.972016 6.463535 1.301552 8.865628 6.189312 17 C 6.463998 8.097567 2.300816 7.744369 7.716418 18 C 5.741371 7.617617 1.376351 6.843714 7.045604 19 C 8.882926 11.095954 6.465032 1.159422 9.993407 20 C 6.221079 8.289316 2.455748 5.377765 7.516404 21 C 7.229886 9.255076 3.729631 4.819519 8.483079 22 C 7.972652 10.080314 4.867820 3.501363 9.181815 23 C 7.831317 10.037023 5.070819 2.586418 9.012321 24 C 6.911234 9.155820 4.228666 3.501534 8.108951 25 C 6.047602 8.245510 2.849233 4.820586 7.316610 26 C 3.620651 4.165661 4.409837 11.310036 4.258083 27 C 4.000026 4.543616 5.167237 11.523930 4.469561 28 C 4.962161 4.962520 6.509935 12.848225 5.123884 29 C 5.549452 5.068092 7.178517 13.908211 5.571920 30 C 5.279166 4.722388 6.658334 13.739685 5.397765 31 C 4.365631 4.258236 5.336283 12.502780 4.761130 32 H 2.094546 2.144705 6.883431 10.892631 1.077444 33 H 3.224353 2.147027 6.088858 12.467550 3.140560 34 H 3.498018 5.418123 1.960797 8.143182 4.745424 35 H 5.063224 5.866525 3.314886 10.914362 6.005707 36 H 7.351616 8.954604 3.340567 7.705718 8.582433 37 H 7.625933 9.512529 4.075950 5.620157 8.859055 38 H 8.842391 10.900102 5.825733 3.483232 10.019403 39 H 7.088709 9.347361 4.861777 3.484065 8.221129 40 H 5.504998 7.690684 2.492035 5.631934 6.768384 41 H 3.954050 4.919490 4.919187 10.748859 4.542410 42 H 6.460788 5.753894 8.246988 14.916042 6.337647 43 H 6.034436 5.190954 7.413507 14.629552 6.056155 44 H 3.283842 3.899637 3.763581 10.633558 4.107116 45 H 2.618753 4.195402 2.695808 8.930744 3.814719 46 H 5.622640 7.074981 2.924571 9.531918 6.711243 47 H 6.651827 7.841352 3.442847 10.486470 7.718127 48 H 5.879554 6.795512 4.132767 11.228117 6.760841 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439423 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866894 3.896907 2.549992 1.529058 0.000000 16 C 5.365661 2.892118 2.503783 1.499654 2.477765 17 C 7.054105 4.644526 4.772172 3.903883 4.682902 18 C 6.703046 4.263535 4.238301 3.656493 4.325978 19 C 10.730347 8.835825 8.880964 8.881364 9.192114 20 C 7.544466 5.242683 5.249703 4.912689 5.438163 21 C 8.531543 6.310132 6.508844 6.131029 6.725065 22 C 9.485620 7.381228 7.567782 7.321300 7.829373 23 C 9.564009 7.548545 7.584864 7.508277 7.869316 24 C 8.698251 6.686581 6.541158 6.558200 6.809107 25 C 7.652450 5.486422 5.286973 5.200038 5.508911 26 C 3.289887 2.527690 1.516852 2.516200 3.004241 27 C 4.023263 3.635920 2.525856 3.555030 3.567909 28 C 4.603727 4.771059 3.793516 4.696175 4.572022 29 C 4.615153 5.106179 4.334281 5.072600 5.081098 30 C 3.981995 4.383986 3.832053 4.406837 4.702392 31 C 3.266114 3.081879 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118832 6.635764 7.563470 33 H 1.077242 2.824329 3.702726 4.709137 5.898389 34 H 4.705307 2.636693 1.919509 2.479205 3.009007 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918660 5.584703 5.821908 4.936883 5.688584 37 H 8.707941 6.489814 6.815561 6.306845 7.009027 38 H 10.312014 8.254071 8.534778 8.253632 8.805206 39 H 9.001529 7.130698 6.869694 7.025292 7.144928 40 H 7.109840 4.979577 4.552103 4.566371 4.737707 41 H 4.532038 3.894882 2.722456 3.780314 3.654166 42 H 5.438538 6.153183 5.413634 6.115879 6.037338 43 H 4.437171 5.042143 4.676266 5.095442 5.453626 44 H 2.639066 1.086283 2.183297 2.663830 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213214 46 H 6.183939 4.175126 2.772161 2.157894 1.088367 47 H 6.752511 4.686126 3.498495 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714140 3.014990 2.496360 3.708415 1.398908 22 C 5.964679 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195447 4.257304 1.426996 2.791349 24 C 5.521198 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257945 6.734672 27 C 4.828072 7.187819 6.530108 10.533950 7.362843 28 C 6.071541 8.466841 7.874731 11.876797 8.739046 29 C 6.522948 8.911682 8.507783 12.898493 9.517751 30 C 5.829226 8.135193 7.910535 12.682030 9.047037 31 C 4.500165 6.782132 6.560225 11.426210 7.714654 32 H 7.059450 8.501896 7.733277 10.105421 8.039376 33 H 5.474014 7.182303 7.017436 11.440184 8.010612 34 H 2.469945 4.213724 3.203076 7.088032 3.802406 35 H 2.117646 4.259943 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718418 2.721980 4.570542 2.155825 38 H 6.851462 5.050181 4.634599 2.667579 3.396647 39 H 6.157543 5.876080 4.619404 2.667717 3.397234 40 H 3.756368 4.032713 2.677065 4.580232 2.144417 41 H 4.847867 7.102468 6.268458 9.800980 6.920220 42 H 7.580137 9.971444 9.579788 13.920794 10.586200 43 H 6.474691 8.684827 8.601672 13.554865 9.808987 44 H 3.044556 4.662506 4.599557 9.535243 5.743963 45 H 2.631894 3.929957 3.455313 7.854230 4.314601 46 H 2.745155 4.782299 4.140392 8.473095 5.014330 47 H 2.699078 4.526475 4.395804 9.382331 5.560906 48 H 3.427888 5.713597 5.374939 10.150518 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015488 9.053775 8.999349 7.884738 6.674166 27 C 8.706501 9.618781 9.369056 8.138631 7.046384 28 C 10.083491 11.000260 10.732585 9.483813 8.412468 29 C 10.820353 11.833869 11.693963 10.504740 9.356104 30 C 10.279668 11.387045 11.407484 10.316230 9.085445 31 C 8.923699 10.050471 10.126341 9.084734 7.825793 32 H 8.967013 9.530719 9.244701 8.346280 7.705398 33 H 8.978113 10.028434 10.214550 9.380176 8.252427 34 H 5.148996 6.027412 5.843900 4.703093 3.517500 35 H 6.802508 8.064228 8.377823 7.511468 6.139644 36 H 2.909790 4.235112 5.267326 5.289118 4.294378 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286205 9.086831 8.704985 7.418141 6.423312 42 H 11.894907 12.899760 12.734085 11.525454 10.396538 43 H 10.990611 12.148196 12.253391 11.212092 9.951472 44 H 6.708043 7.877730 8.206525 7.445301 6.197479 45 H 5.310710 6.356146 6.568086 5.796513 4.630762 46 H 6.362606 7.338371 7.212601 6.061777 4.842066 47 H 6.749162 7.894668 8.044837 7.085339 5.784752 48 H 7.780639 8.868283 8.852728 7.736750 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138039 5.137009 5.711920 6.258442 6.254055 33 H 3.394596 4.308531 4.738279 4.449511 3.558676 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876729 4.949922 4.039020 36 H 7.234978 8.256502 9.528795 9.938563 9.113645 37 H 8.326326 9.154217 10.513587 11.135850 10.472975 38 H 10.034443 10.646278 12.028669 12.830222 12.335261 39 H 8.100630 8.172256 9.469110 10.584165 10.535702 40 H 5.845261 6.097191 7.445393 8.444306 8.269854 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237201 4.263606 45 H 3.443740 4.433332 5.668830 6.124742 5.451743 46 H 3.360045 3.611670 4.716548 5.485220 5.324338 47 H 3.995924 4.610998 5.522544 5.912966 5.448127 48 H 2.664142 3.038843 3.795239 4.214882 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716733 0.000000 33 H 2.932519 4.152789 0.000000 34 H 4.416178 5.389060 5.246792 0.000000 35 H 2.804369 7.004380 4.399137 3.488491 0.000000 36 H 7.763772 9.349373 8.016263 5.250113 5.199815 37 H 9.098909 9.416080 9.050774 5.696600 6.828909 38 H 10.984134 10.352251 10.832840 7.057451 8.936648 39 H 9.376978 8.350270 9.752614 4.963630 8.038004 40 H 7.066962 7.169768 7.724472 2.690531 5.584989 41 H 3.358331 5.064363 5.007889 3.154416 4.414022 42 H 3.376739 6.941924 5.223290 6.904350 5.947249 43 H 2.129389 6.932701 3.785517 6.532424 4.530593 44 H 2.972100 5.153431 2.541033 3.533787 2.451126 45 H 4.130979 4.682545 3.704990 2.395657 3.255615 46 H 4.353294 7.438530 6.392369 2.552604 3.054035 47 H 4.500943 8.579560 6.691692 3.836880 2.508506 48 H 3.199558 7.594919 5.775280 3.652350 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263490 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304104 4.943526 4.291545 0.000000 40 H 4.768858 4.285824 4.942320 2.465973 0.000000 41 H 8.175722 8.844683 10.138025 7.347802 5.422116 42 H 10.993770 12.213851 13.900888 11.566161 9.465820 43 H 9.610527 11.099364 13.062740 11.485311 9.182124 44 H 5.522492 6.719695 8.685220 7.982805 5.776888 45 H 4.826546 5.503531 7.206798 6.318189 4.271958 46 H 5.799922 6.801976 8.358386 6.287424 3.970988 47 H 5.429656 6.936472 8.818265 7.500029 5.133412 48 H 6.718191 8.072326 9.856943 7.990549 5.625194 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715719 0.000000 45 H 4.478372 7.181625 6.118492 1.767061 0.000000 46 H 3.371376 6.436875 6.187922 4.651679 4.332073 47 H 4.720076 6.816395 6.074732 4.766619 4.906488 48 H 3.315712 5.103962 4.705253 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631657077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233132238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000006 0.000015 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000117 0.000005751 0.000002286 2 9 0.000002946 0.000004338 0.000002025 3 9 -0.000002796 -0.000002498 -0.000001305 4 8 -0.000000997 -0.000001373 -0.000000721 5 7 0.000004809 -0.000001374 0.000000156 6 7 0.000004565 -0.000003727 -0.000000984 7 7 0.000007705 -0.000003126 -0.000000310 8 7 -0.000001487 0.000001324 0.000000239 9 7 -0.000003683 -0.000007514 -0.000003379 10 6 0.000006287 -0.000004674 -0.000001133 11 6 0.000006515 -0.000001105 0.000000445 12 6 0.000003251 0.000000651 0.000000607 13 6 0.000000058 0.000000708 0.000000318 14 6 -0.000001100 0.000003286 0.000001086 15 6 -0.000004146 0.000003443 0.000000844 16 6 -0.000000833 0.000003206 0.000001171 17 6 -0.000000347 0.000004107 0.000001555 18 6 -0.000001078 0.000001776 0.000000582 19 6 -0.000003232 -0.000005935 -0.000002691 20 6 -0.000001621 -0.000000254 -0.000000291 21 6 -0.000000893 -0.000000010 -0.000000091 22 6 -0.000001387 -0.000001906 -0.000000899 23 6 -0.000002638 -0.000004055 -0.000001868 24 6 -0.000003444 -0.000004256 -0.000002000 25 6 -0.000002981 -0.000002335 -0.000001302 26 6 0.000000171 0.000000822 0.000000376 27 6 -0.000001291 -0.000000906 -0.000000486 28 6 -0.000001417 -0.000000753 -0.000000475 29 6 -0.000000070 0.000000991 0.000000382 30 6 0.000001349 0.000002764 0.000001257 31 6 0.000001391 0.000002695 0.000001174 32 1 0.000006663 -0.000006811 -0.000001854 33 1 0.000006908 0.000000960 0.000001171 34 1 -0.000001374 -0.000001225 -0.000000584 35 1 -0.000000107 0.000004816 0.000001858 36 1 0.000000136 0.000004959 0.000001924 37 1 0.000000187 0.000001581 0.000000647 38 1 -0.000000781 -0.000001703 -0.000000742 39 1 -0.000004483 -0.000005896 -0.000002830 40 1 -0.000003546 -0.000002536 -0.000001424 41 1 -0.000002343 -0.000002324 -0.000001174 42 1 -0.000000215 0.000001034 0.000000372 43 1 0.000002448 0.000004187 0.000001919 44 1 0.000004111 0.000002402 0.000001417 45 1 0.000003182 0.000000071 0.000000410 46 1 -0.000005110 0.000001777 0.000000089 47 1 -0.000005078 0.000005110 0.000001381 48 1 -0.000004317 0.000003538 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007705 RMS 0.000002833 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 0.000000038 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= 2.73D-11 DEPred=-1.79D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00177 0.00232 0.00323 0.00373 0.00695 Eigenvalues --- 0.00893 0.01141 0.01384 0.01688 0.01754 Eigenvalues --- 0.01807 0.01888 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02244 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02309 0.02315 0.02320 0.02337 0.02560 Eigenvalues --- 0.02610 0.02681 0.03893 0.04722 0.04872 Eigenvalues --- 0.04962 0.05132 0.05440 0.05464 0.05595 Eigenvalues --- 0.05698 0.05963 0.05990 0.06609 0.06951 Eigenvalues --- 0.07611 0.08425 0.08486 0.09622 0.12792 Eigenvalues --- 0.14830 0.15572 0.15903 0.15914 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16035 0.16092 0.16182 0.16557 0.17204 Eigenvalues --- 0.19172 0.19592 0.21119 0.22056 0.22231 Eigenvalues --- 0.22910 0.22968 0.23124 0.23649 0.24107 Eigenvalues --- 0.24312 0.24666 0.24962 0.25000 0.25058 Eigenvalues --- 0.25302 0.25763 0.25892 0.26615 0.26659 Eigenvalues --- 0.29577 0.30052 0.30470 0.31086 0.32484 Eigenvalues --- 0.33726 0.34710 0.34947 0.34993 0.35055 Eigenvalues --- 0.35083 0.35237 0.35435 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36048 0.36066 0.36180 Eigenvalues --- 0.36427 0.36495 0.36731 0.37510 0.39005 Eigenvalues --- 0.39325 0.40624 0.41492 0.42460 0.42964 Eigenvalues --- 0.43269 0.43895 0.46087 0.46184 0.47061 Eigenvalues --- 0.47144 0.47399 0.47626 0.48011 0.48354 Eigenvalues --- 0.48846 0.49716 0.50761 0.52233 0.52941 Eigenvalues --- 0.53642 0.53748 0.54643 0.55822 0.60390 Eigenvalues --- 0.63716 0.68720 1.29152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.31204546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76911396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14625 -0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 -0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13682 D85 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12365 0.00000 0.00000 -0.00000 -0.00000 -3.12365 D88 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D89 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D90 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D91 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D92 -3.13566 -0.00000 0.00000 -0.00000 -0.00000 -3.13567 D93 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D96 -3.14048 -0.00000 0.00000 0.00000 0.00000 -3.14047 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.884351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902640 8.103267 6.707128 2 9 0 -1.697538 11.031079 3.033329 3 9 0 2.321362 9.169070 -0.074004 4 8 0 1.177216 8.315194 4.492720 5 7 0 1.079599 11.286779 4.980639 6 7 0 2.365610 11.070309 5.324547 7 7 0 2.158136 13.025393 4.211689 8 7 0 -0.480596 7.326329 6.511787 9 7 0 3.577267 4.015177 12.028423 10 6 0 2.968227 12.140224 4.843162 11 6 0 0.976830 12.448664 4.315893 12 6 0 0.046937 10.313846 5.240964 13 6 0 0.063462 9.133605 4.239663 14 6 0 -1.258231 8.319406 4.395991 15 6 0 -1.262772 7.089758 3.487164 16 6 0 -1.428027 7.895494 5.824428 17 6 0 -2.170561 7.374846 8.072369 18 6 0 -0.877253 7.027808 7.795489 19 6 0 2.820842 4.525245 11.312943 20 6 0 0.069062 6.385242 8.712453 21 6 0 -0.209568 6.270270 10.078502 22 6 0 0.686210 5.659405 10.933961 23 6 0 1.889851 5.153209 10.432470 24 6 0 2.181567 5.265195 9.070347 25 6 0 1.275854 5.875803 8.223214 26 6 0 0.192922 9.629565 2.812041 27 6 0 1.221429 9.171279 1.995194 28 6 0 1.317933 9.627572 0.693811 29 6 0 0.424513 10.533189 0.153491 30 6 0 -0.603796 11.000372 0.960245 31 6 0 -0.697581 10.542479 2.259120 32 1 0 4.028997 12.289520 4.958772 33 1 0 0.036856 12.824727 3.947821 34 1 0 0.991238 7.853608 5.328400 35 1 0 -2.085158 8.975319 4.125434 36 1 0 -2.727379 7.232247 8.982111 37 1 0 -1.127940 6.671678 10.482403 38 1 0 0.464182 5.577214 11.987844 39 1 0 3.111006 4.872970 8.683949 40 1 0 1.495173 5.957264 7.169219 41 1 0 1.937571 8.464189 2.381877 42 1 0 0.535067 10.864581 -0.868051 43 1 0 -1.328197 11.713698 0.596330 44 1 0 -0.907527 10.831561 5.209668 45 1 0 0.199277 9.921141 6.243410 46 1 0 -0.412474 6.452171 3.721725 47 1 0 -2.178402 6.518461 3.627675 48 1 0 -1.197915 7.387593 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849861 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646906 4.215455 4.784678 0.000000 5 N 5.382726 3.401454 5.619260 3.012958 0.000000 6 N 6.202365 4.664804 5.723724 3.113660 1.348688 7 N 7.487723 4.498005 5.767585 4.819457 2.185705 8 N 2.551095 5.225494 7.390487 2.793353 4.523692 9 N 9.328336 12.568141 13.213957 9.002067 10.430044 10 C 7.364678 5.125921 5.781410 4.238087 2.077062 11 C 6.296885 3.287364 5.642225 4.142101 1.342544 12 C 3.966901 2.903665 5.893420 2.414955 1.442483 13 C 3.993462 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437370 3.822639 15 C 3.752937 3.991115 5.463650 2.909703 5.033106 16 C 1.731130 4.206514 7.104323 2.955822 4.301277 17 C 1.711847 6.243694 9.474176 4.990566 5.951937 18 C 2.538372 6.275127 8.760426 4.097132 5.467311 19 C 8.171537 11.458344 12.307606 7.973748 9.425940 20 C 3.975418 7.546994 9.488118 4.770625 6.242811 21 C 4.688142 8.632139 10.857349 6.107851 7.267429 22 C 6.059573 9.846681 11.669052 6.984546 8.201472 23 C 6.748998 10.107719 11.256080 6.766581 8.246190 24 C 6.283997 9.205349 9.943789 5.591590 7.362033 25 C 4.971913 7.896381 8.987909 4.458356 6.311218 26 C 5.204209 2.363694 3.615463 2.349699 2.869733 27 C 6.352237 3.613440 2.343382 2.640544 3.661740 28 C 7.503114 4.066477 1.344111 4.021672 4.602897 29 C 7.741100 3.611712 2.347469 4.931022 4.929340 30 C 6.834074 2.344119 3.602761 4.781272 4.367998 31 C 5.531439 1.355745 4.055088 3.669419 3.334519 32 H 8.284265 6.171240 6.162958 4.913769 3.115271 33 H 6.208591 2.657366 5.895580 4.683292 2.125866 34 H 4.138298 4.753230 5.717136 0.972631 3.451871 35 H 2.844977 2.359892 6.090175 3.348693 4.011223 36 H 2.442322 7.133001 10.547715 6.047583 6.851576 37 H 4.410409 8.649712 11.382987 6.625042 7.512776 38 H 6.752954 10.705186 12.721585 8.011356 9.059735 39 H 7.106797 9.642298 9.786815 5.758025 7.679718 40 H 4.915243 7.283035 7.966340 3.581142 5.776359 41 H 6.501207 4.497481 2.583700 2.248554 3.931500 42 H 8.765046 4.498112 2.587686 5.970729 5.889137 43 H 7.270208 2.557605 4.499306 5.745326 5.020149 44 H 3.696816 2.323871 6.411458 3.345485 2.051426 45 H 3.625133 3.890307 6.706607 2.569114 2.057796 46 H 4.223703 4.805380 5.409526 2.567568 5.213884 47 H 3.538242 4.576920 6.401253 3.903424 5.931437 48 H 4.648433 3.724789 4.678699 3.272054 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850548 6.688250 0.000000 9 N 9.807393 12.012463 7.606790 0.000000 10 C 1.318938 1.355924 6.152420 10.863484 0.000000 11 C 2.201353 1.318697 5.760586 11.720456 2.082982 12 C 2.440383 3.587347 3.289155 9.909897 3.468117 13 C 3.198075 4.419781 2.953776 9.960418 4.223935 14 C 4.643480 5.818234 2.463232 10.008119 5.715029 15 C 5.690862 6.889072 3.133067 10.287474 6.726610 16 C 4.972023 6.463541 1.301552 8.865630 6.189319 17 C 6.464041 8.097602 2.300816 7.744370 7.716460 18 C 5.741388 7.617627 1.376351 6.843715 7.045620 19 C 8.882904 11.095923 6.465034 1.159422 9.993382 20 C 6.221085 8.289313 2.455748 5.377766 7.516408 21 C 7.229939 9.255118 3.729635 4.819519 8.483132 22 C 7.972691 10.080342 4.867823 3.501363 9.181855 23 C 7.831302 10.037000 5.070821 2.586418 9.012304 24 C 6.911167 9.155751 4.228666 3.501534 8.108880 25 C 6.047539 8.245446 2.849232 4.820586 7.316546 26 C 3.620635 4.165661 4.409834 11.310032 4.258072 27 C 4.000007 4.543619 5.167237 11.523933 4.469547 28 C 4.962139 4.962519 6.509936 12.848229 5.123865 29 C 5.549430 5.068087 7.178516 13.908212 5.571898 30 C 5.279147 4.722380 6.658332 13.739680 5.397745 31 C 4.365615 4.258229 5.336280 12.502771 4.761115 32 H 2.094545 2.144705 6.883425 10.892602 1.077444 33 H 3.224353 2.147027 6.088847 12.467510 3.140560 34 H 3.498011 5.418123 1.960796 8.143181 4.745421 35 H 5.063219 5.866523 3.314885 10.914362 6.005702 36 H 7.351669 8.954648 3.340567 7.705720 8.582486 37 H 7.626030 9.512615 4.075956 5.620156 8.859155 38 H 8.842457 10.900157 5.825737 3.483232 10.019472 39 H 7.088597 9.347250 4.861776 3.484066 8.221010 40 H 5.504880 7.690576 2.492032 5.631934 6.768266 41 H 3.954034 4.919497 4.919188 10.748867 4.542401 42 H 6.460764 5.753888 8.246988 14.916044 6.337624 43 H 6.034417 5.190943 7.413505 14.629544 6.056134 44 H 3.283844 3.899635 3.763567 10.633527 4.107116 45 H 2.618759 4.195402 2.695793 8.930712 3.814723 46 H 5.622632 7.074981 2.924592 9.531957 6.711238 47 H 6.651822 7.841352 3.442861 10.486502 7.718123 48 H 5.879545 6.795512 4.132781 11.228148 6.760834 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439429 1.547852 0.000000 14 C 4.696029 2.528880 1.560202 0.000000 15 C 5.866897 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892123 2.503785 1.499654 2.477765 17 C 7.054134 4.644554 4.772183 3.903882 4.682890 18 C 6.703051 4.263540 4.238305 3.656495 4.325982 19 C 10.730315 8.835801 8.880958 8.881369 9.192140 20 C 7.544459 5.242676 5.249703 4.912692 5.438177 21 C 8.531574 6.310157 6.508861 6.131035 6.725067 22 C 9.485638 7.381241 7.567794 7.321305 7.829382 23 C 9.563983 7.548525 7.584860 7.508282 7.869340 24 C 8.698186 6.686531 6.541137 6.558202 6.809143 25 C 7.652390 5.486372 5.286950 5.200040 5.508945 26 C 3.289894 2.527690 1.516852 2.516199 3.004239 27 C 4.023273 3.635920 2.525856 3.555029 3.567907 28 C 4.603736 4.771058 3.793516 4.696174 4.572019 29 C 4.615158 5.106178 4.334281 5.072600 5.081095 30 C 3.981997 4.383985 3.832053 4.406837 4.702389 31 C 3.266115 3.081878 2.546893 3.134103 3.707939 32 H 3.123194 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824330 3.702737 4.709143 5.898398 34 H 4.705308 2.636688 1.919508 2.479207 3.009016 35 H 4.634239 2.753523 2.157468 1.089601 2.153844 36 H 7.918697 5.584735 5.821922 4.936882 5.688569 37 H 8.708012 6.489870 6.815595 6.306853 7.009018 38 H 10.312054 8.254100 8.534799 8.253639 8.805209 39 H 9.001431 7.130624 6.869659 7.025292 7.144974 40 H 7.109742 4.979495 4.552059 4.566371 4.737756 41 H 4.532051 3.894882 2.722456 3.780313 3.654163 42 H 5.438543 6.153181 5.413634 6.115879 6.037335 43 H 4.437169 5.042142 4.676266 5.095442 5.453624 44 H 2.639063 1.086283 2.183297 2.663830 4.134526 45 H 3.272351 1.087347 2.157235 2.846549 4.213218 46 H 6.183942 4.175127 2.772159 2.157894 1.088367 47 H 6.752514 4.686127 3.498494 2.163429 1.088348 48 H 5.818479 4.236239 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014987 2.496360 3.708415 1.398908 22 C 5.964682 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195449 4.257306 1.426996 2.791350 24 C 5.521198 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.192000 5.722689 10.257942 6.734673 27 C 4.828072 7.187825 6.530112 10.533954 7.362847 28 C 6.071541 8.466846 7.874734 11.876802 8.739050 29 C 6.522949 8.911687 8.507786 12.898494 9.517754 30 C 5.829228 8.135201 7.910537 12.682025 9.047037 31 C 4.500167 6.782141 6.560227 11.426203 7.714653 32 H 7.059457 8.501942 7.733296 10.105399 8.039384 33 H 5.474018 7.182325 7.017437 11.440148 8.010601 34 H 2.469948 4.213734 3.203082 7.088032 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825403 2.718413 2.721981 4.570542 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396648 39 H 6.157543 5.876084 4.619404 2.667718 3.397234 40 H 3.756368 4.032720 2.677067 4.580232 2.144418 41 H 4.847867 7.102472 6.268462 9.800988 6.920226 42 H 7.580138 9.971449 9.579792 13.920796 10.586203 43 H 6.474693 8.684836 8.601674 13.554857 9.808987 44 H 3.044559 4.662531 4.599557 9.535215 5.743952 45 H 2.631902 3.929993 3.455321 7.854200 4.314593 46 H 2.745157 4.782290 4.140402 8.473132 5.014351 47 H 2.699075 4.526451 4.395804 9.382361 5.560918 48 H 3.427887 5.713586 5.374944 10.150547 6.475034 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015504 9.053788 8.999347 7.884720 6.674148 27 C 8.706519 9.618798 9.369060 8.138620 7.046371 28 C 10.083509 11.000277 10.732590 9.483804 8.412457 29 C 10.820369 11.833883 11.693964 10.504728 9.356091 30 C 10.279683 11.387056 11.407481 10.316213 9.085428 31 C 8.923714 10.050481 10.126336 9.084714 7.825773 32 H 8.967075 9.530768 9.244687 8.346208 7.705332 33 H 8.978134 10.028442 10.214521 9.380116 8.252372 34 H 5.149016 6.027427 5.843901 4.703076 3.517479 35 H 6.802510 8.064230 8.377822 7.511466 6.139641 36 H 2.909784 4.235109 5.267329 5.289124 4.294385 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286224 9.086850 8.704993 7.418134 6.423303 42 H 11.894923 12.899775 12.734087 11.525443 10.396527 43 H 10.990624 12.148206 12.253386 11.212073 9.951454 44 H 6.708060 7.877737 8.206501 7.445252 6.197431 45 H 5.310739 6.356160 6.568062 5.796454 4.630702 46 H 6.362615 7.338388 7.212634 6.061824 4.842112 47 H 6.749153 7.894669 8.044863 7.085385 5.784796 48 H 7.780644 8.868295 8.852754 7.736786 6.467241 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138023 5.136989 5.711893 6.258412 6.254029 33 H 3.394615 4.308555 4.738305 4.449535 3.558696 34 H 3.181728 3.591588 4.973238 5.855000 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234988 8.256509 9.528800 9.938570 9.113654 37 H 8.326357 9.154248 10.513616 11.135879 10.473004 38 H 10.034464 10.646303 12.028693 12.830244 12.335280 39 H 8.100599 8.172233 9.469089 10.584141 10.535673 40 H 5.845225 6.097160 7.445367 8.444279 8.269823 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899034 4.197837 5.176410 5.237202 4.263607 45 H 3.443740 4.433331 5.668829 6.124740 5.451742 46 H 3.360039 3.611662 4.716540 5.485212 5.324332 47 H 3.995923 4.610997 5.522543 5.912966 5.448128 48 H 2.664141 3.038843 3.795239 4.214880 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716713 0.000000 33 H 2.932536 4.152789 0.000000 34 H 4.416178 5.389055 5.246796 0.000000 35 H 2.804370 7.004375 4.399140 3.488492 0.000000 36 H 7.763783 9.349432 8.016290 5.250124 5.199813 37 H 9.098939 9.416191 9.050830 5.696632 6.828915 38 H 10.984153 10.352333 10.832867 7.057474 8.936651 39 H 9.376945 8.350142 9.752525 4.963600 8.037999 40 H 7.066927 7.169645 7.724386 2.690481 5.584985 41 H 3.358331 5.064347 5.007913 3.154418 4.414022 42 H 3.376739 6.941891 5.223314 6.904351 5.947250 43 H 2.129389 6.932675 3.785531 6.532424 4.530594 44 H 2.972100 5.153432 2.541029 3.533782 2.451125 45 H 4.130978 4.682549 3.704986 2.395650 3.255617 46 H 4.353289 7.438521 6.392377 2.552614 3.054035 47 H 4.500944 8.579553 6.691700 3.836887 2.508508 48 H 3.199555 7.594909 5.775291 3.652361 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263475 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304112 4.943526 4.291545 0.000000 40 H 4.768868 4.285825 4.942319 2.465971 0.000000 41 H 8.175727 8.844714 10.138051 7.347782 5.422087 42 H 10.993775 12.213879 13.900910 11.566139 9.465796 43 H 9.610537 11.099392 13.062757 11.485280 9.182092 44 H 5.522522 6.719743 8.685242 7.982735 5.776815 45 H 4.826588 5.503597 7.206830 6.318103 4.271861 46 H 5.799910 6.801973 8.358396 6.287483 3.971054 47 H 5.429627 6.936443 8.818255 7.500091 5.133481 48 H 6.718176 8.072321 9.856949 7.990595 5.625240 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246666 4.715720 0.000000 45 H 4.478371 7.181623 6.118492 1.767061 0.000000 46 H 3.371368 6.436866 6.187916 4.651679 4.332077 47 H 4.720074 6.816394 6.074734 4.766619 4.906491 48 H 3.315715 5.103959 4.705249 4.427657 4.777054 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630229651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231704850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000126 0.000005807 0.000002241 2 9 0.000002912 0.000004371 0.000002038 3 9 -0.000002800 -0.000002486 -0.000001319 4 8 -0.000001097 -0.000001358 -0.000000562 5 7 0.000004724 -0.000001156 0.000000036 6 7 0.000004823 -0.000003843 -0.000000814 7 7 0.000007326 -0.000003168 -0.000000314 8 7 -0.000001508 0.000001266 0.000000383 9 7 -0.000003671 -0.000007543 -0.000003359 10 6 0.000006340 -0.000004853 -0.000001088 11 6 0.000006532 -0.000000877 0.000000268 12 6 0.000003110 0.000000486 0.000000589 13 6 0.000000332 0.000000959 0.000000317 14 6 -0.000001135 0.000003180 0.000001134 15 6 -0.000004110 0.000003426 0.000000861 16 6 -0.000000997 0.000003179 0.000001128 17 6 -0.000000151 0.000004118 0.000001574 18 6 -0.000001126 0.000001694 0.000000557 19 6 -0.000003184 -0.000005971 -0.000002659 20 6 -0.000001673 -0.000000186 -0.000000294 21 6 -0.000000815 -0.000000021 -0.000000120 22 6 -0.000001405 -0.000001829 -0.000000911 23 6 -0.000002770 -0.000003976 -0.000001884 24 6 -0.000003536 -0.000004247 -0.000002157 25 6 -0.000002906 -0.000002420 -0.000001234 26 6 0.000000152 0.000000854 0.000000308 27 6 -0.000001304 -0.000000894 -0.000000484 28 6 -0.000001453 -0.000000759 -0.000000453 29 6 -0.000000069 0.000001012 0.000000363 30 6 0.000001375 0.000002739 0.000001247 31 6 0.000001503 0.000002589 0.000001177 32 1 0.000006703 -0.000006786 -0.000001829 33 1 0.000007013 0.000000853 0.000001199 34 1 -0.000001344 -0.000001177 -0.000000691 35 1 -0.000000140 0.000004817 0.000001865 36 1 0.000000153 0.000004933 0.000001958 37 1 0.000000178 0.000001657 0.000000661 38 1 -0.000000762 -0.000001683 -0.000000753 39 1 -0.000004486 -0.000005931 -0.000002828 40 1 -0.000003566 -0.000002570 -0.000001408 41 1 -0.000002354 -0.000002292 -0.000001175 42 1 -0.000000214 0.000001028 0.000000385 43 1 0.000002417 0.000004202 0.000001915 44 1 0.000004170 0.000002367 0.000001434 45 1 0.000003225 0.000000061 0.000000385 46 1 -0.000005157 0.000001792 0.000000076 47 1 -0.000005079 0.000005112 0.000001378 48 1 -0.000004303 0.000003522 0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007543 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000041 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= 1.82D-12 DEPred=-1.88D-11 R=-9.65D-02 Trust test=-9.65D-02 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00215 0.00230 0.00307 0.00353 0.00700 Eigenvalues --- 0.00893 0.01138 0.01380 0.01689 0.01752 Eigenvalues --- 0.01806 0.01886 0.01949 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02242 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02309 0.02315 0.02320 0.02337 0.02553 Eigenvalues --- 0.02604 0.02681 0.03889 0.04719 0.04866 Eigenvalues --- 0.04968 0.05134 0.05440 0.05461 0.05591 Eigenvalues --- 0.05697 0.05955 0.05994 0.06599 0.06928 Eigenvalues --- 0.07605 0.08437 0.08491 0.09613 0.12790 Eigenvalues --- 0.14783 0.15561 0.15901 0.15912 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17214 Eigenvalues --- 0.19175 0.19579 0.21132 0.22056 0.22234 Eigenvalues --- 0.22908 0.22968 0.23134 0.23652 0.24104 Eigenvalues --- 0.24310 0.24675 0.24962 0.25001 0.25066 Eigenvalues --- 0.25301 0.25768 0.25891 0.26595 0.26635 Eigenvalues --- 0.29542 0.30050 0.30463 0.31086 0.32458 Eigenvalues --- 0.33731 0.34707 0.34945 0.34990 0.35055 Eigenvalues --- 0.35086 0.35240 0.35432 0.35856 0.35951 Eigenvalues --- 0.35990 0.36006 0.36048 0.36065 0.36175 Eigenvalues --- 0.36428 0.36495 0.36740 0.37482 0.38994 Eigenvalues --- 0.39342 0.40590 0.41495 0.42460 0.42964 Eigenvalues --- 0.43244 0.43882 0.46082 0.46184 0.47040 Eigenvalues --- 0.47132 0.47390 0.47626 0.48006 0.48353 Eigenvalues --- 0.48848 0.49653 0.50746 0.52226 0.52931 Eigenvalues --- 0.53623 0.53744 0.54630 0.55836 0.60395 Eigenvalues --- 0.63707 0.68717 1.29151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.11936846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15475598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 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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=-2.312585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902622 8.103305 6.707140 2 9 0 -1.697552 11.031060 3.033311 3 9 0 2.321387 9.169083 -0.073989 4 8 0 1.177223 8.315215 4.492733 5 7 0 1.079574 11.286796 4.980643 6 7 0 2.365581 11.070344 5.324581 7 7 0 2.158108 13.025412 4.211694 8 7 0 -0.480595 7.326319 6.511783 9 7 0 3.577254 4.015122 12.028400 10 6 0 2.968196 12.140259 4.843194 11 6 0 0.976806 12.448671 4.315880 12 6 0 0.046918 10.313856 5.240961 13 6 0 0.063462 9.133611 4.239664 14 6 0 -1.258224 8.319399 4.395988 15 6 0 -1.262745 7.089746 3.487170 16 6 0 -1.428022 7.895495 5.824427 17 6 0 -2.170543 7.374885 8.072382 18 6 0 -0.877245 7.027819 7.795491 19 6 0 2.820833 4.525203 11.312924 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209532 6.270327 10.078511 22 6 0 0.686242 5.659448 10.933965 23 6 0 1.889846 5.153182 10.432457 24 6 0 2.181531 5.265112 9.070322 25 6 0 1.275822 5.875734 8.223195 26 6 0 0.192925 9.629566 2.812042 27 6 0 1.221443 9.171288 1.995203 28 6 0 1.317948 9.627577 0.693818 29 6 0 0.424521 10.533181 0.153488 30 6 0 -0.603797 11.000355 0.960234 31 6 0 -0.697585 10.542468 2.259110 32 1 0 4.028961 12.289569 4.958825 33 1 0 0.036835 12.824718 3.947783 34 1 0 0.991242 7.853621 5.328408 35 1 0 -2.085156 8.975301 4.125423 36 1 0 -2.727355 7.232301 8.982130 37 1 0 -1.127874 6.671791 10.482423 38 1 0 0.464240 5.577301 11.987857 39 1 0 3.110941 4.872832 8.683912 40 1 0 1.495116 5.957152 7.169191 41 1 0 1.937590 8.464208 2.381894 42 1 0 0.535078 10.864569 -0.868055 43 1 0 -1.328205 11.713671 0.596312 44 1 0 -0.907551 10.831563 5.209654 45 1 0 0.199251 9.921155 6.243410 46 1 0 -0.412444 6.452167 3.721742 47 1 0 -2.178371 6.518441 3.627675 48 1 0 -1.197881 7.387575 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849842 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215455 4.784679 0.000000 5 N 5.382685 3.401460 5.619264 3.012954 0.000000 6 N 6.202319 4.664816 5.723749 3.113664 1.348688 7 N 7.487682 4.498015 5.767583 4.819448 2.185704 8 N 2.551095 5.225500 7.390485 2.793355 4.523703 9 N 9.328335 12.568158 13.213944 9.002067 10.430078 10 C 7.364632 5.125935 5.781431 4.238086 2.077062 11 C 6.296848 3.287369 5.642212 4.142090 1.342544 12 C 3.966863 2.903666 5.893421 2.414954 1.442483 13 C 3.993447 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066432 5.789325 2.437372 3.822639 15 C 3.752960 3.991116 5.463653 2.909704 5.033106 16 C 1.731130 4.206512 7.104323 2.955821 4.301271 17 C 1.711847 6.243683 9.474173 4.990555 5.951904 18 C 2.538372 6.275126 8.760422 4.097126 5.467303 19 C 8.171536 11.458359 12.307594 7.973747 9.425970 20 C 3.975418 7.546999 9.488111 4.770621 6.242816 21 C 4.688143 8.632128 10.857329 6.107829 7.267394 22 C 6.059574 9.846676 11.669031 6.984528 8.201451 23 C 6.748997 10.107731 11.256069 6.766579 8.246213 24 C 6.283994 9.205376 9.943791 5.591608 7.362097 25 C 4.971910 7.896406 8.987915 4.458377 6.311279 26 C 5.204198 2.363694 3.615463 2.349699 2.869737 27 C 6.352232 3.613441 2.343382 2.640545 3.661742 28 C 7.503110 4.066477 1.344111 4.021673 4.602902 29 C 7.741094 3.611711 2.347469 4.931022 4.929346 30 C 6.834063 2.344118 3.602760 4.781272 4.368006 31 C 5.531426 1.355745 4.055088 3.669419 3.334526 32 H 8.284218 6.171256 6.162991 4.913771 3.115271 33 H 6.208558 2.657361 5.895549 4.683276 2.125866 34 H 4.138287 4.753231 5.717134 0.972631 3.451875 35 H 2.844977 2.359891 6.090175 3.348693 4.011225 36 H 2.442324 7.132987 10.547711 6.047571 6.851535 37 H 4.410411 8.649684 11.382957 6.625005 7.512701 38 H 6.752956 10.705172 12.721557 8.011329 9.059691 39 H 7.106794 9.642338 9.786828 5.758059 7.679818 40 H 4.915238 7.283075 7.966360 3.581193 5.776463 41 H 6.501204 4.497481 2.583701 2.248555 3.931500 42 H 8.765041 4.498112 2.587686 5.970729 5.889144 43 H 7.270197 2.557605 4.499306 5.745327 5.020158 44 H 3.696777 2.323870 6.411457 3.345485 2.051426 45 H 3.625085 3.890307 6.706609 2.569113 2.057795 46 H 4.223723 4.805383 5.409533 2.567570 5.213885 47 H 3.538281 4.576919 6.401254 3.903426 5.931437 48 H 4.648455 3.724792 4.678699 3.272052 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850555 6.688260 0.000000 9 N 9.807421 12.012502 7.606788 0.000000 10 C 1.318938 1.355924 6.152427 10.863516 0.000000 11 C 2.201354 1.318696 5.760598 11.720497 2.082982 12 C 2.440383 3.587346 3.289169 9.909927 3.468117 13 C 3.198082 4.419778 2.953781 9.960425 4.223939 14 C 4.643485 5.818234 2.463229 10.008114 5.715033 15 C 5.690870 6.889071 3.133051 10.287444 6.726615 16 C 4.972016 6.463535 1.301552 8.865628 6.189312 17 C 6.463997 8.097567 2.300816 7.744369 7.716417 18 C 5.741370 7.617618 1.376351 6.843714 7.045603 19 C 8.882927 11.095956 6.465032 1.159422 9.993408 20 C 6.221079 8.289317 2.455748 5.377765 7.516404 21 C 7.229885 9.255077 3.729631 4.819519 8.483078 22 C 7.972651 10.080315 4.867820 3.501363 9.181815 23 C 7.831317 10.037025 5.070818 2.586418 9.012322 24 C 6.911236 9.155822 4.228666 3.501534 8.108952 25 C 6.047604 8.245512 2.849233 4.820586 7.316612 26 C 3.620653 4.165661 4.409837 11.310036 4.258085 27 C 4.000028 4.543616 5.167237 11.523929 4.469563 28 C 4.962165 4.962520 6.509935 12.848224 5.123887 29 C 5.549455 5.068093 7.178517 13.908211 5.571923 30 C 5.279169 4.722390 6.658334 13.739686 5.397768 31 C 4.365633 4.258237 5.336283 12.502780 4.761132 32 H 2.094545 2.144705 6.883431 10.892631 1.077444 33 H 3.224353 2.147027 6.088859 12.467554 3.140560 34 H 3.498018 5.418122 1.960797 8.143182 4.745424 35 H 5.063224 5.866526 3.314886 10.914362 6.005707 36 H 7.351614 8.954604 3.340567 7.705718 8.582432 37 H 7.625932 9.512530 4.075950 5.620157 8.859054 38 H 8.842390 10.900103 5.825733 3.483232 10.019402 39 H 7.088712 9.347363 4.861777 3.484065 8.221131 40 H 5.505001 7.690686 2.492035 5.631934 6.768386 41 H 3.954052 4.919489 4.919186 10.748858 4.542411 42 H 6.460791 5.753895 8.246987 14.916042 6.337650 43 H 6.034439 5.190956 7.413507 14.629553 6.056158 44 H 3.283842 3.899637 3.763583 10.633561 4.107115 45 H 2.618753 4.195402 2.695809 8.930747 3.814719 46 H 5.622640 7.074980 2.924570 9.531917 6.711243 47 H 6.651828 7.841352 3.442846 10.486467 7.718127 48 H 5.879556 6.795512 4.132767 11.228116 6.760842 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439423 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892118 2.503783 1.499654 2.477765 17 C 7.054106 4.644527 4.772172 3.903883 4.682902 18 C 6.703047 4.263536 4.238301 3.656493 4.325978 19 C 10.730350 8.835828 8.880964 8.881364 9.192112 20 C 7.544468 5.242685 5.249703 4.912689 5.438163 21 C 8.531545 6.310134 6.508844 6.131029 6.725064 22 C 9.485622 7.381229 7.567782 7.321299 7.829372 23 C 9.564011 7.548547 7.584865 7.508277 7.869315 24 C 8.698253 6.686584 6.541159 6.558199 6.809106 25 C 7.652452 5.486424 5.286974 5.200038 5.508909 26 C 3.289886 2.527690 1.516852 2.516200 3.004241 27 C 4.023261 3.635920 2.525856 3.555030 3.567909 28 C 4.603725 4.771059 3.793516 4.696175 4.572021 29 C 4.615152 5.106179 4.334281 5.072600 5.081097 30 C 3.981995 4.383986 3.832053 4.406837 4.702391 31 C 3.266114 3.081880 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118832 6.635764 7.563471 33 H 1.077242 2.824329 3.702725 4.709136 5.898388 34 H 4.705306 2.636693 1.919509 2.479205 3.009007 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918662 5.584703 5.821908 4.936883 5.688584 37 H 8.707943 6.489815 6.815561 6.306845 7.009026 38 H 10.312016 8.254072 8.534778 8.253632 8.805206 39 H 9.001532 7.130701 6.869695 7.025291 7.144926 40 H 7.109842 4.979580 4.552104 4.566371 4.737705 41 H 4.532036 3.894882 2.722456 3.780314 3.654166 42 H 5.438537 6.153183 5.413634 6.115879 6.037337 43 H 4.437171 5.042143 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183297 2.663830 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213214 46 H 6.183937 4.175126 2.772161 2.157894 1.088367 47 H 6.752511 4.686126 3.498495 2.163429 1.088348 48 H 5.818474 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714140 3.014990 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195447 4.257304 1.426996 2.791349 24 C 5.521198 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257945 6.734672 27 C 4.828071 7.187819 6.530107 10.533950 7.362842 28 C 6.071541 8.466841 7.874730 11.876797 8.739045 29 C 6.522948 8.911682 8.507783 12.898493 9.517751 30 C 5.829226 8.135194 7.910535 12.682030 9.047037 31 C 4.500165 6.782132 6.560225 11.426211 7.714654 32 H 7.059449 8.501895 7.733276 10.105422 8.039375 33 H 5.474015 7.182305 7.017438 11.440187 8.010614 34 H 2.469945 4.213723 3.203075 7.088032 3.802405 35 H 2.117646 4.259943 4.326793 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718418 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157543 5.876080 4.619404 2.667717 3.397234 40 H 3.756368 4.032713 2.677065 4.580232 2.144417 41 H 4.847867 7.102467 6.268457 9.800979 6.920219 42 H 7.580137 9.971444 9.579788 13.920794 10.586200 43 H 6.474691 8.684828 8.601672 13.554865 9.808988 44 H 3.044557 4.662508 4.599559 9.535247 5.743965 45 H 2.631894 3.929957 3.455314 7.854233 4.314603 46 H 2.745155 4.782299 4.140392 8.473094 5.014330 47 H 2.699077 4.526475 4.395803 9.382329 5.560905 48 H 3.427888 5.713597 5.374939 10.150517 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015488 9.053775 8.999349 7.884738 6.674166 27 C 8.706500 9.618780 9.369055 8.138630 7.046383 28 C 10.083491 11.000260 10.732584 9.483812 8.412467 29 C 10.820352 11.833869 11.693962 10.504740 9.356104 30 C 10.279669 11.387045 11.407484 10.316230 9.085445 31 C 8.923700 10.050471 10.126342 9.084735 7.825793 32 H 8.967012 9.530718 9.244700 8.346281 7.705398 33 H 8.978116 10.028437 10.214553 9.380179 8.252430 34 H 5.148995 6.027411 5.843900 4.703093 3.517500 35 H 6.802508 8.064228 8.377823 7.511468 6.139644 36 H 2.909790 4.235112 5.267326 5.289118 4.294378 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086830 8.704984 7.418140 6.423312 42 H 11.894907 12.899760 12.734084 11.525453 10.396537 43 H 10.990611 12.148197 12.253392 11.212092 9.951473 44 H 6.708045 7.877733 8.206528 7.445305 6.197482 45 H 5.310711 6.356148 6.568089 5.796517 4.630765 46 H 6.362605 7.338370 7.212599 6.061775 4.842065 47 H 6.749161 7.894666 8.044835 7.085336 5.784749 48 H 7.780638 8.868282 8.852727 7.736749 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138041 5.137012 5.711924 6.258446 6.254059 33 H 3.394593 4.308528 4.738275 4.449507 3.558674 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876729 4.949922 4.039020 36 H 7.234978 8.256502 9.528795 9.938563 9.113646 37 H 8.326325 9.154217 10.513587 11.135850 10.472975 38 H 10.034443 10.646278 12.028668 12.830222 12.335261 39 H 8.100630 8.172256 9.469109 10.584164 10.535703 40 H 5.845261 6.097190 7.445392 8.444306 8.269854 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237200 4.263605 45 H 3.443741 4.433333 5.668830 6.124742 5.451743 46 H 3.360044 3.611668 4.716547 5.485219 5.324337 47 H 3.995924 4.610998 5.522544 5.912966 5.448127 48 H 2.664142 3.038843 3.795239 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716735 0.000000 33 H 2.932517 4.152789 0.000000 34 H 4.416178 5.389060 5.246791 0.000000 35 H 2.804369 7.004381 4.399137 3.488491 0.000000 36 H 7.763772 9.349371 8.016265 5.250113 5.199815 37 H 9.098910 9.416077 9.050777 5.696599 6.828909 38 H 10.984135 10.352249 10.832843 7.057451 8.936649 39 H 9.376979 8.350272 9.752617 4.963631 8.038004 40 H 7.066962 7.169770 7.724475 2.690532 5.584989 41 H 3.358331 5.064365 5.007886 3.154416 4.414022 42 H 3.376739 6.941928 5.223287 6.904350 5.947249 43 H 2.129389 6.932705 3.785515 6.532424 4.530592 44 H 2.972099 5.153431 2.541034 3.533788 2.451125 45 H 4.130979 4.682544 3.704990 2.395657 3.255614 46 H 4.353293 7.438530 6.392367 2.552604 3.054035 47 H 4.500943 8.579560 6.691692 3.836880 2.508507 48 H 3.199557 7.594921 5.775278 3.652350 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263491 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304104 4.943526 4.291545 0.000000 40 H 4.768858 4.285824 4.942320 2.465973 0.000000 41 H 8.175721 8.844682 10.138023 7.347801 5.422115 42 H 10.993770 12.213851 13.900888 11.566160 9.465820 43 H 9.610528 11.099364 13.062740 11.485312 9.182124 44 H 5.522494 6.719697 8.685223 7.982808 5.776891 45 H 4.826546 5.503532 7.206799 6.318193 4.271962 46 H 5.799922 6.801976 8.358386 6.287422 3.970986 47 H 5.429656 6.936471 8.818263 7.500026 5.133409 48 H 6.718191 8.072326 9.856942 7.990548 5.625193 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371375 6.436873 6.187921 4.651679 4.332073 47 H 4.720076 6.816394 6.074732 4.766619 4.906487 48 H 3.315713 5.103961 4.705252 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631215187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232690355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000001 0.000018 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2086 326. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000102 0.000005756 0.000002298 2 9 0.000002942 0.000004347 0.000002026 3 9 -0.000002792 -0.000002498 -0.000001312 4 8 -0.000000991 -0.000001373 -0.000000707 5 7 0.000004848 -0.000001323 0.000000140 6 7 0.000004588 -0.000003740 -0.000000979 7 7 0.000007685 -0.000003123 -0.000000303 8 7 -0.000001503 0.000001344 0.000000227 9 7 -0.000003714 -0.000007501 -0.000003392 10 6 0.000006279 -0.000004713 -0.000001126 11 6 0.000006495 -0.000001097 0.000000444 12 6 0.000003244 0.000000621 0.000000599 13 6 0.000000055 0.000000716 0.000000305 14 6 -0.000001106 0.000003284 0.000001088 15 6 -0.000004142 0.000003456 0.000000861 16 6 -0.000000792 0.000003157 0.000001202 17 6 -0.000000376 0.000004110 0.000001551 18 6 -0.000001070 0.000001784 0.000000542 19 6 -0.000003178 -0.000005953 -0.000002671 20 6 -0.000001613 -0.000000257 -0.000000275 21 6 -0.000000905 -0.000000010 -0.000000089 22 6 -0.000001402 -0.000001896 -0.000000907 23 6 -0.000002645 -0.000004057 -0.000001874 24 6 -0.000003450 -0.000004252 -0.000002016 25 6 -0.000002960 -0.000002341 -0.000001304 26 6 0.000000202 0.000000806 0.000000388 27 6 -0.000001268 -0.000000919 -0.000000494 28 6 -0.000001422 -0.000000766 -0.000000443 29 6 -0.000000062 0.000001000 0.000000363 30 6 0.000001348 0.000002773 0.000001239 31 6 0.000001356 0.000002714 0.000001181 32 1 0.000006669 -0.000006805 -0.000001856 33 1 0.000006908 0.000000961 0.000001176 34 1 -0.000001373 -0.000001225 -0.000000591 35 1 -0.000000119 0.000004817 0.000001859 36 1 0.000000137 0.000004960 0.000001930 37 1 0.000000188 0.000001580 0.000000650 38 1 -0.000000785 -0.000001705 -0.000000730 39 1 -0.000004481 -0.000005894 -0.000002831 40 1 -0.000003545 -0.000002535 -0.000001416 41 1 -0.000002351 -0.000002316 -0.000001181 42 1 -0.000000217 0.000001035 0.000000371 43 1 0.000002447 0.000004186 0.000001922 44 1 0.000004093 0.000002403 0.000001413 45 1 0.000003188 0.000000069 0.000000412 46 1 -0.000005113 0.000001776 0.000000089 47 1 -0.000005080 0.000005108 0.000001379 48 1 -0.000004316 0.000003537 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007685 RMS 0.000002833 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 0.000000040 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= -1.46D-11 DEPred=-2.31D-11 R= 6.29D-01 Trust test= 6.29D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00177 0.00231 0.00330 0.00395 0.00694 Eigenvalues --- 0.00893 0.01142 0.01387 0.01689 0.01755 Eigenvalues --- 0.01807 0.01888 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02309 0.02315 0.02320 0.02338 0.02558 Eigenvalues --- 0.02608 0.02682 0.03895 0.04721 0.04873 Eigenvalues --- 0.04963 0.05131 0.05442 0.05466 0.05594 Eigenvalues --- 0.05698 0.05965 0.05993 0.06595 0.06963 Eigenvalues --- 0.07617 0.08445 0.08480 0.09622 0.12792 Eigenvalues --- 0.14816 0.15575 0.15904 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16035 0.16091 0.16182 0.16550 0.17208 Eigenvalues --- 0.19166 0.19590 0.21130 0.22056 0.22242 Eigenvalues --- 0.22921 0.22967 0.23127 0.23651 0.24107 Eigenvalues --- 0.24313 0.24671 0.24963 0.25000 0.25056 Eigenvalues --- 0.25304 0.25763 0.25892 0.26618 0.26666 Eigenvalues --- 0.29581 0.30053 0.30477 0.31086 0.32467 Eigenvalues --- 0.33734 0.34707 0.34948 0.34992 0.35054 Eigenvalues --- 0.35092 0.35256 0.35441 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36178 Eigenvalues --- 0.36429 0.36495 0.36748 0.37507 0.38999 Eigenvalues --- 0.39248 0.40611 0.41495 0.42458 0.42964 Eigenvalues --- 0.43283 0.43895 0.46080 0.46184 0.47061 Eigenvalues --- 0.47145 0.47401 0.47625 0.48011 0.48351 Eigenvalues --- 0.48847 0.49689 0.50755 0.52235 0.52901 Eigenvalues --- 0.53596 0.53747 0.54647 0.55818 0.60388 Eigenvalues --- 0.63728 0.68708 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.79487109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77206985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.084645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902640 8.103265 6.707127 2 9 0 -1.697537 11.031079 3.033331 3 9 0 2.321362 9.169072 -0.074005 4 8 0 1.177216 8.315192 4.492719 5 7 0 1.079599 11.286778 4.980638 6 7 0 2.365612 11.070307 5.324542 7 7 0 2.158134 13.025395 4.211691 8 7 0 -0.480596 7.326328 6.511786 9 7 0 3.577267 4.015179 12.028425 10 6 0 2.968227 12.140223 4.843158 11 6 0 0.976827 12.448665 4.315896 12 6 0 0.046938 10.313844 5.240964 13 6 0 0.063463 9.133603 4.239662 14 6 0 -1.258231 8.319405 4.395990 15 6 0 -1.262772 7.089758 3.487163 16 6 0 -1.428027 7.895492 5.824427 17 6 0 -2.170562 7.374845 8.072368 18 6 0 -0.877254 7.027807 7.795488 19 6 0 2.820842 4.525247 11.312944 20 6 0 0.069062 6.385242 8.712453 21 6 0 -0.209568 6.270273 10.078502 22 6 0 0.686211 5.659408 10.933962 23 6 0 1.889850 5.153210 10.432471 24 6 0 2.181566 5.265193 9.070347 25 6 0 1.275853 5.875801 8.223214 26 6 0 0.192923 9.629565 2.812042 27 6 0 1.221430 9.171279 1.995194 28 6 0 1.317933 9.627574 0.693811 29 6 0 0.424514 10.533192 0.153492 30 6 0 -0.603795 11.000374 0.960247 31 6 0 -0.697581 10.542480 2.259121 32 1 0 4.028996 12.289520 4.958765 33 1 0 0.036853 12.824728 3.947828 34 1 0 0.991239 7.853606 5.328400 35 1 0 -2.085157 8.975318 4.125434 36 1 0 -2.727380 7.232245 8.982110 37 1 0 -1.127938 6.671683 10.482403 38 1 0 0.464184 5.577220 11.987845 39 1 0 3.111004 4.872966 8.683949 40 1 0 1.495171 5.957259 7.169219 41 1 0 1.937571 8.464188 2.381876 42 1 0 0.535068 10.864585 -0.868050 43 1 0 -1.328196 11.713700 0.596333 44 1 0 -0.907527 10.831559 5.209669 45 1 0 0.199279 9.921139 6.243410 46 1 0 -0.412475 6.452170 3.721724 47 1 0 -2.178402 6.518460 3.627674 48 1 0 -1.197915 7.387593 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849860 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646906 4.215455 4.784679 0.000000 5 N 5.382727 3.401452 5.619259 3.012959 0.000000 6 N 6.202367 4.664801 5.723719 3.113659 1.348688 7 N 7.487723 4.498002 5.767586 4.819459 2.185705 8 N 2.551095 5.225493 7.390488 2.793353 4.523692 9 N 9.328336 12.568139 13.213959 9.002067 10.430043 10 C 7.364679 5.125918 5.781406 4.238088 2.077062 11 C 6.296885 3.287362 5.642227 4.142103 1.342544 12 C 3.966902 2.903664 5.893420 2.414955 1.442483 13 C 3.993463 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066432 5.789324 2.437370 3.822639 15 C 3.752936 3.991115 5.463651 2.909703 5.033105 16 C 1.731130 4.206513 7.104324 2.955822 4.301277 17 C 1.711847 6.243693 9.474177 4.990567 5.951938 18 C 2.538372 6.275125 8.760427 4.097132 5.467311 19 C 8.171537 11.458342 12.307607 7.973748 9.425939 20 C 3.975418 7.546993 9.488119 4.770625 6.242811 21 C 4.688142 8.632136 10.857350 6.107850 7.267427 22 C 6.059573 9.846678 11.669053 6.984546 8.201470 23 C 6.748998 10.107718 11.256081 6.766581 8.246189 24 C 6.283997 9.205349 9.943791 5.591591 7.362033 25 C 4.971913 7.896380 8.987912 4.458357 6.311219 26 C 5.204209 2.363694 3.615463 2.349699 2.869732 27 C 6.352237 3.613440 2.343382 2.640544 3.661739 28 C 7.503114 4.066477 1.344111 4.021673 4.602896 29 C 7.741100 3.611712 2.347469 4.931022 4.929338 30 C 6.834073 2.344119 3.602761 4.781272 4.367996 31 C 5.531439 1.355745 4.055088 3.669419 3.334517 32 H 8.284267 6.171236 6.162952 4.913770 3.115271 33 H 6.208588 2.657366 5.895586 4.683295 2.125866 34 H 4.138298 4.753230 5.717137 0.972631 3.451872 35 H 2.844977 2.359892 6.090175 3.348693 4.011222 36 H 2.442322 7.133000 10.547715 6.047584 6.851576 37 H 4.410409 8.649708 11.382986 6.625041 7.512772 38 H 6.752954 10.705183 12.721585 8.011355 9.059732 39 H 7.106797 9.642298 9.786819 5.758026 7.679720 40 H 4.915243 7.283035 7.966343 3.581144 5.776362 41 H 6.501208 4.497481 2.583700 2.248555 3.931500 42 H 8.765045 4.498112 2.587686 5.970729 5.889135 43 H 7.270208 2.557605 4.499306 5.745326 5.020147 44 H 3.696816 2.323871 6.411458 3.345485 2.051426 45 H 3.625135 3.890307 6.706606 2.569113 2.057797 46 H 4.223703 4.805380 5.409527 2.567567 5.213884 47 H 3.538242 4.576920 6.401254 3.903424 5.931436 48 H 4.648432 3.724789 4.678700 3.272054 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688250 0.000000 9 N 9.807394 12.012462 7.606790 0.000000 10 C 1.318938 1.355924 6.152421 10.863486 0.000000 11 C 2.201354 1.318697 5.760586 11.720455 2.082982 12 C 2.440383 3.587347 3.289154 9.909895 3.468117 13 C 3.198074 4.419781 2.953776 9.960417 4.223935 14 C 4.643480 5.818234 2.463232 10.008119 5.715029 15 C 5.690861 6.889072 3.133067 10.287476 6.726610 16 C 4.972025 6.463541 1.301552 8.865630 6.189320 17 C 6.464044 8.097602 2.300816 7.744370 7.716462 18 C 5.741390 7.617627 1.376351 6.843715 7.045621 19 C 8.882905 11.095922 6.465034 1.159422 9.993384 20 C 6.221087 8.289313 2.455748 5.377766 7.516410 21 C 7.229939 9.255115 3.729634 4.819519 8.483132 22 C 7.972691 10.080339 4.867823 3.501363 9.181855 23 C 7.831304 10.037000 5.070821 2.586418 9.012306 24 C 6.911170 9.155753 4.228666 3.501534 8.108884 25 C 6.047542 8.245449 2.849232 4.820586 7.316550 26 C 3.620632 4.165661 4.409834 11.310032 4.258069 27 C 4.000002 4.543620 5.167237 11.523934 4.469545 28 C 4.962134 4.962519 6.509936 12.848230 5.123861 29 C 5.549424 5.068085 7.178517 13.908212 5.571893 30 C 5.279142 4.722377 6.658331 13.739679 5.397740 31 C 4.365610 4.258227 5.336279 12.502771 4.761111 32 H 2.094545 2.144705 6.883427 10.892605 1.077444 33 H 3.224353 2.147027 6.088845 12.467507 3.140560 34 H 3.498011 5.418125 1.960797 8.143181 4.745422 35 H 5.063218 5.866521 3.314885 10.914362 6.005701 36 H 7.351672 8.954648 3.340567 7.705720 8.582488 37 H 7.626029 9.512611 4.075955 5.620156 8.859153 38 H 8.842457 10.900154 5.825737 3.483232 10.019471 39 H 7.088601 9.347254 4.861776 3.484066 8.221015 40 H 5.504885 7.690581 2.492032 5.631934 6.768272 41 H 3.954030 4.919499 4.919188 10.748869 4.542399 42 H 6.460759 5.753886 8.246988 14.916045 6.337618 43 H 6.034412 5.190939 7.413504 14.629543 6.056129 44 H 3.283844 3.899635 3.763565 10.633524 4.107116 45 H 2.618760 4.195402 2.695792 8.930709 3.814724 46 H 5.622631 7.074983 2.924593 9.531959 6.711238 47 H 6.651822 7.841353 3.442862 10.486504 7.718122 48 H 5.879543 6.795512 4.132781 11.228150 6.760833 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439430 1.547852 0.000000 14 C 4.696029 2.528880 1.560202 0.000000 15 C 5.866898 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892123 2.503785 1.499654 2.477765 17 C 7.054133 4.644553 4.772183 3.903882 4.682890 18 C 6.703050 4.263539 4.238304 3.656495 4.325983 19 C 10.730313 8.835799 8.880957 8.881369 9.192142 20 C 7.544458 5.242675 5.249702 4.912692 5.438178 21 C 8.531570 6.310154 6.508860 6.131034 6.725069 22 C 9.485634 7.381237 7.567793 7.321305 7.829384 23 C 9.563982 7.548523 7.584859 7.508282 7.869342 24 C 8.698187 6.686530 6.541137 6.558203 6.809144 25 C 7.652391 5.486371 5.286951 5.200040 5.508945 26 C 3.289895 2.527690 1.516852 2.516199 3.004240 27 C 4.023276 3.635919 2.525856 3.555029 3.567907 28 C 4.603738 4.771058 3.793516 4.696174 4.572020 29 C 4.615159 5.106177 4.334281 5.072600 5.081096 30 C 3.981997 4.383984 3.832053 4.406837 4.702390 31 C 3.266115 3.081878 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118825 6.635759 7.563461 33 H 1.077242 2.824330 3.702739 4.709143 5.898400 34 H 4.705309 2.636687 1.919508 2.479207 3.009017 35 H 4.634238 2.753523 2.157468 1.089601 2.153844 36 H 7.918695 5.584735 5.821922 4.936882 5.688569 37 H 8.708006 6.489866 6.815592 6.306852 7.009019 38 H 10.312049 8.254096 8.534798 8.253638 8.805211 39 H 9.001434 7.130624 6.869659 7.025293 7.144975 40 H 7.109745 4.979496 4.552060 4.566372 4.737757 41 H 4.532054 3.894882 2.722456 3.780313 3.654164 42 H 5.438544 6.153181 5.413634 6.115879 6.037336 43 H 4.437168 5.042142 4.676266 5.095442 5.453625 44 H 2.639063 1.086283 2.183297 2.663829 4.134526 45 H 3.272351 1.087347 2.157235 2.846550 4.213218 46 H 6.183943 4.175126 2.772159 2.157894 1.088367 47 H 6.752514 4.686127 3.498494 2.163429 1.088348 48 H 5.818480 4.236239 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014987 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195448 4.257306 1.426996 2.791350 24 C 5.521199 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.192000 5.722688 10.257942 6.734673 27 C 4.828072 7.187825 6.530112 10.533955 7.362847 28 C 6.071542 8.466846 7.874735 11.876803 8.739051 29 C 6.522949 8.911687 8.507786 12.898495 9.517754 30 C 5.829227 8.135201 7.910537 12.682025 9.047037 31 C 4.500167 6.782141 6.560227 11.426203 7.714652 32 H 7.059458 8.501945 7.733299 10.105402 8.039387 33 H 5.474017 7.182322 7.017434 11.440145 8.010598 34 H 2.469948 4.213735 3.203082 7.088032 3.802410 35 H 2.117645 4.259942 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718413 2.721980 4.570542 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396648 39 H 6.157543 5.876084 4.619404 2.667718 3.397234 40 H 3.756368 4.032719 2.677067 4.580232 2.144418 41 H 4.847868 7.102473 6.268463 9.800990 6.920227 42 H 7.580138 9.971449 9.579792 13.920797 10.586203 43 H 6.474693 8.684835 8.601674 13.554857 9.808986 44 H 3.044558 4.662529 4.599555 9.535212 5.743949 45 H 2.631903 3.929993 3.455320 7.854198 4.314591 46 H 2.745157 4.782291 4.140403 8.473134 5.014352 47 H 2.699075 4.526452 4.395805 9.382362 5.560919 48 H 3.427887 5.713586 5.374944 10.150549 6.475035 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015503 9.053787 8.999347 7.884721 6.674149 27 C 8.706519 9.618798 9.369061 8.138622 7.046373 28 C 10.083509 11.000277 10.732591 9.483806 8.412459 29 C 10.820368 11.833883 11.693964 10.504729 9.356093 30 C 10.279682 11.387055 11.407480 10.316213 9.085428 31 C 8.923712 10.050479 10.126335 9.084715 7.825774 32 H 8.967077 9.530770 9.244691 8.346213 7.705337 33 H 8.978128 10.028437 10.214518 9.380115 8.252372 34 H 5.149015 6.027427 5.843901 4.703077 3.517480 35 H 6.802509 8.064229 8.377822 7.511466 6.139641 36 H 2.909784 4.235108 5.267328 5.289124 4.294384 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286225 9.086851 8.704994 7.418136 6.423305 42 H 11.894923 12.899775 12.734088 11.525444 10.396528 43 H 10.990622 12.148204 12.253385 11.212073 9.951455 44 H 6.708056 7.877732 8.206498 7.445250 6.197430 45 H 5.310736 6.356157 6.568059 5.796453 4.630701 46 H 6.362617 7.338389 7.212636 6.061826 4.842113 47 H 6.749155 7.894671 8.044864 7.085386 5.784797 48 H 7.780645 8.868296 8.852755 7.736788 6.467242 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138020 5.136985 5.711887 6.258405 6.254023 33 H 3.394619 4.308560 4.738310 4.449540 3.558699 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876730 4.949923 4.039021 36 H 7.234988 8.256509 9.528801 9.938570 9.113654 37 H 8.326355 9.154247 10.513615 11.135877 10.473001 38 H 10.034463 10.646303 12.028693 12.830243 12.335278 39 H 8.100600 8.172236 9.469092 10.584143 10.535674 40 H 5.845227 6.097163 7.445370 8.444281 8.269825 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899034 4.197837 5.176410 5.237202 4.263607 45 H 3.443740 4.433331 5.668828 6.124740 5.451742 46 H 3.360040 3.611662 4.716541 5.485213 5.324333 47 H 3.995924 4.610997 5.522544 5.912967 5.448128 48 H 2.664142 3.038844 3.795240 4.214881 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716709 0.000000 33 H 2.932539 4.152789 0.000000 34 H 4.416178 5.389057 5.246798 0.000000 35 H 2.804369 7.004373 4.399139 3.488492 0.000000 36 H 7.763782 9.349436 8.016286 5.250125 5.199813 37 H 9.098937 9.416191 9.050822 5.696631 6.828914 38 H 10.984151 10.352334 10.832860 7.057474 8.936650 39 H 9.376946 8.350148 9.752526 4.963601 8.038000 40 H 7.066928 7.169651 7.724389 2.690482 5.584985 41 H 3.358331 5.064344 5.007918 3.154418 4.414022 42 H 3.376739 6.941884 5.223318 6.904351 5.947250 43 H 2.129389 6.932669 3.785533 6.532424 4.530594 44 H 2.972100 5.153432 2.541027 3.533782 2.451124 45 H 4.130978 4.682550 3.704985 2.395650 3.255618 46 H 4.353289 7.438521 6.392380 2.552615 3.054035 47 H 4.500944 8.579553 6.691701 3.836887 2.508508 48 H 3.199556 7.594907 5.775294 3.652361 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263476 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304111 4.943526 4.291545 0.000000 40 H 4.768868 4.285825 4.942319 2.465971 0.000000 41 H 8.175728 8.844714 10.138052 7.347785 5.422090 42 H 10.993775 12.213877 13.900909 11.566141 9.465798 43 H 9.610536 11.099389 13.062755 11.485281 9.182094 44 H 5.522520 6.719738 8.685236 7.982734 5.776815 45 H 4.826588 5.503593 7.206826 6.318103 4.271862 46 H 5.799911 6.801975 8.358398 6.287485 3.971054 47 H 5.429627 6.936445 8.818257 7.500092 5.133481 48 H 6.718176 8.072322 9.856950 7.990597 5.625240 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246666 4.715720 0.000000 45 H 4.478371 7.181622 6.118491 1.767061 0.000000 46 H 3.371368 6.436868 6.187917 4.651678 4.332077 47 H 4.720074 6.816395 6.074734 4.766619 4.906492 48 H 3.315715 5.103961 4.705250 4.427657 4.777054 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630780450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232255637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000003 -0.000018 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000134 0.000005813 0.000002245 2 9 0.000002923 0.000004375 0.000002019 3 9 -0.000002780 -0.000002497 -0.000001333 4 8 -0.000001083 -0.000001373 -0.000000583 5 7 0.000004655 -0.000001165 0.000000057 6 7 0.000004802 -0.000003823 -0.000000820 7 7 0.000007390 -0.000003161 -0.000000327 8 7 -0.000001509 0.000001258 0.000000372 9 7 -0.000003661 -0.000007558 -0.000003343 10 6 0.000006352 -0.000004803 -0.000001091 11 6 0.000006553 -0.000000935 0.000000284 12 6 0.000003106 0.000000489 0.000000594 13 6 0.000000284 0.000001002 0.000000309 14 6 -0.000001136 0.000003159 0.000001119 15 6 -0.000004102 0.000003433 0.000000860 16 6 -0.000000989 0.000003207 0.000001106 17 6 -0.000000141 0.000004118 0.000001570 18 6 -0.000001126 0.000001692 0.000000604 19 6 -0.000003206 -0.000005941 -0.000002701 20 6 -0.000001681 -0.000000179 -0.000000313 21 6 -0.000000806 -0.000000025 -0.000000122 22 6 -0.000001382 -0.000001843 -0.000000913 23 6 -0.000002779 -0.000003980 -0.000001861 24 6 -0.000003526 -0.000004254 -0.000002131 25 6 -0.000002926 -0.000002410 -0.000001230 26 6 0.000000138 0.000000843 0.000000308 27 6 -0.000001323 -0.000000885 -0.000000465 28 6 -0.000001487 -0.000000730 -0.000000452 29 6 -0.000000065 0.000001005 0.000000370 30 6 0.000001376 0.000002729 0.000001268 31 6 0.000001518 0.000002567 0.000001172 32 1 0.000006695 -0.000006788 -0.000001832 33 1 0.000007007 0.000000857 0.000001198 34 1 -0.000001349 -0.000001182 -0.000000692 35 1 -0.000000132 0.000004805 0.000001873 36 1 0.000000151 0.000004930 0.000001951 37 1 0.000000176 0.000001654 0.000000663 38 1 -0.000000762 -0.000001681 -0.000000764 39 1 -0.000004487 -0.000005932 -0.000002830 40 1 -0.000003564 -0.000002569 -0.000001417 41 1 -0.000002341 -0.000002304 -0.000001170 42 1 -0.000000214 0.000001026 0.000000389 43 1 0.000002417 0.000004203 0.000001912 44 1 0.000004190 0.000002369 0.000001450 45 1 0.000003230 0.000000062 0.000000380 46 1 -0.000005157 0.000001789 0.000000075 47 1 -0.000005081 0.000005113 0.000001378 48 1 -0.000004302 0.000003521 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007558 RMS 0.000002834 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 0.000000040 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= 5.00D-12 DEPred=-2.08D-11 R=-2.40D-01 Trust test=-2.40D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00221 0.00237 0.00325 0.00356 0.00698 Eigenvalues --- 0.00893 0.01138 0.01383 0.01689 0.01751 Eigenvalues --- 0.01804 0.01883 0.01949 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02242 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02309 0.02315 0.02320 0.02338 0.02557 Eigenvalues --- 0.02599 0.02676 0.03893 0.04718 0.04850 Eigenvalues --- 0.04964 0.05131 0.05436 0.05460 0.05592 Eigenvalues --- 0.05697 0.05955 0.05996 0.06592 0.06893 Eigenvalues --- 0.07605 0.08446 0.08480 0.09617 0.12790 Eigenvalues --- 0.14786 0.15580 0.15901 0.15912 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16552 0.17225 Eigenvalues --- 0.19177 0.19585 0.21134 0.22057 0.22241 Eigenvalues --- 0.22905 0.22966 0.23136 0.23652 0.24105 Eigenvalues --- 0.24322 0.24673 0.24960 0.25000 0.25060 Eigenvalues --- 0.25294 0.25763 0.25892 0.26558 0.26624 Eigenvalues --- 0.29574 0.30049 0.30453 0.31083 0.32463 Eigenvalues --- 0.33733 0.34705 0.34948 0.34991 0.35054 Eigenvalues --- 0.35092 0.35257 0.35441 0.35855 0.35951 Eigenvalues --- 0.35991 0.36008 0.36048 0.36065 0.36177 Eigenvalues --- 0.36431 0.36495 0.36753 0.37500 0.38980 Eigenvalues --- 0.39250 0.40592 0.41497 0.42459 0.42964 Eigenvalues --- 0.43234 0.43885 0.46069 0.46183 0.47052 Eigenvalues --- 0.47143 0.47400 0.47625 0.48009 0.48355 Eigenvalues --- 0.48849 0.49693 0.50751 0.52244 0.52910 Eigenvalues --- 0.53594 0.53738 0.54644 0.55824 0.60390 Eigenvalues --- 0.63706 0.68670 1.29146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.15657718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20755333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 -0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 -0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34686 -0.00000 0.00000 -0.00002 -0.00002 -1.34688 D15 2.79772 -0.00000 0.00000 -0.00002 -0.00002 2.79770 D16 0.75078 -0.00000 0.00000 -0.00002 -0.00002 0.75076 D17 1.70849 -0.00000 0.00000 -0.00002 -0.00002 1.70847 D18 -0.43012 -0.00000 0.00000 -0.00002 -0.00002 -0.43014 D19 -2.47706 -0.00000 0.00000 -0.00002 -0.00002 -2.47708 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D26 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 -0.00001 -0.00001 -3.13867 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D29 -3.13833 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0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000043 0.000004 NO Predicted change in Energy=-2.412395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902621 8.103307 6.707141 2 9 0 -1.697553 11.031060 3.033309 3 9 0 2.321387 9.169080 -0.073989 4 8 0 1.177223 8.315216 4.492734 5 7 0 1.079573 11.286798 4.980643 6 7 0 2.365580 11.070347 5.324583 7 7 0 2.158108 13.025412 4.211692 8 7 0 -0.480594 7.326321 6.511783 9 7 0 3.577253 4.015118 12.028398 10 6 0 2.968196 12.140261 4.843195 11 6 0 0.976806 12.448671 4.315877 12 6 0 0.046917 10.313857 5.240961 13 6 0 0.063462 9.133612 4.239665 14 6 0 -1.258224 8.319399 4.395989 15 6 0 -1.262745 7.089746 3.487171 16 6 0 -1.428022 7.895496 5.824428 17 6 0 -2.170542 7.374886 8.072383 18 6 0 -0.877245 7.027820 7.795492 19 6 0 2.820832 4.525200 11.312923 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209533 6.270323 10.078511 22 6 0 0.686241 5.659444 10.933965 23 6 0 1.889846 5.153180 10.432456 24 6 0 2.181532 5.265113 9.070322 25 6 0 1.275824 5.875736 8.223195 26 6 0 0.192925 9.629567 2.812042 27 6 0 1.221443 9.171288 1.995203 28 6 0 1.317948 9.627575 0.693818 29 6 0 0.424521 10.533178 0.153487 30 6 0 -0.603798 11.000353 0.960233 31 6 0 -0.697586 10.542467 2.259109 32 1 0 4.028960 12.289572 4.958827 33 1 0 0.036836 12.824717 3.947778 34 1 0 0.991242 7.853622 5.328409 35 1 0 -2.085156 8.975302 4.125423 36 1 0 -2.727354 7.232303 8.982131 37 1 0 -1.127875 6.671786 10.482423 38 1 0 0.464238 5.577295 11.987856 39 1 0 3.110943 4.872834 8.683912 40 1 0 1.495118 5.957156 7.169192 41 1 0 1.937590 8.464208 2.381895 42 1 0 0.535078 10.864566 -0.868056 43 1 0 -1.328205 11.713669 0.596309 44 1 0 -0.907552 10.831564 5.209654 45 1 0 0.199251 9.921157 6.243410 46 1 0 -0.412444 6.452168 3.721744 47 1 0 -2.178371 6.518441 3.627677 48 1 0 -1.197881 7.387575 2.442200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849842 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646895 4.215456 4.784679 0.000000 5 N 5.382684 3.401461 5.619265 3.012954 0.000000 6 N 6.202317 4.664818 5.723753 3.113665 1.348688 7 N 7.487682 4.498016 5.767583 4.819447 2.185704 8 N 2.551095 5.225501 7.390484 2.793355 4.523704 9 N 9.328335 12.568160 13.213943 9.002068 10.430081 10 C 7.364631 5.125936 5.781434 4.238087 2.077062 11 C 6.296848 3.287369 5.642211 4.142089 1.342544 12 C 3.966862 2.903666 5.893422 2.414954 1.442483 13 C 3.993447 2.856007 4.868993 1.405091 2.493540 14 C 2.844673 3.066433 5.789325 2.437371 3.822639 15 C 3.752960 3.991116 5.463652 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955820 4.301271 17 C 1.711847 6.243684 9.474172 4.990555 5.951904 18 C 2.538372 6.275127 8.760421 4.097126 5.467304 19 C 8.171536 11.458361 12.307593 7.973748 9.425973 20 C 3.975418 7.547001 9.488110 4.770621 6.242817 21 C 4.688143 8.632131 10.857329 6.107829 7.267398 22 C 6.059574 9.846679 11.669031 6.984528 8.201455 23 C 6.748997 10.107733 11.256068 6.766580 8.246216 24 C 6.283994 9.205377 9.943789 5.591608 7.362097 25 C 4.971910 7.896407 8.987913 4.458377 6.311279 26 C 5.204198 2.363694 3.615463 2.349699 2.869738 27 C 6.352232 3.613441 2.343382 2.640545 3.661743 28 C 7.503110 4.066477 1.344111 4.021673 4.602903 29 C 7.741094 3.611711 2.347469 4.931022 4.929348 30 C 6.834064 2.344118 3.602760 4.781272 4.368008 31 C 5.531426 1.355745 4.055088 3.669419 3.334527 32 H 8.284216 6.171258 6.162995 4.913772 3.115271 33 H 6.208559 2.657360 5.895546 4.683274 2.125865 34 H 4.138286 4.753232 5.717134 0.972631 3.451875 35 H 2.844977 2.359892 6.090175 3.348693 4.011225 36 H 2.442324 7.132988 10.547711 6.047570 6.851535 37 H 4.410411 8.649688 11.382958 6.625007 7.512706 38 H 6.752956 10.705176 12.721557 8.011330 9.059696 39 H 7.106794 9.642338 9.786825 5.758058 7.679817 40 H 4.915238 7.283074 7.966357 3.581191 5.776461 41 H 6.501204 4.497481 2.583701 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889146 43 H 7.270197 2.557605 4.499306 5.745326 5.020159 44 H 3.696777 2.323871 6.411457 3.345485 2.051426 45 H 3.625084 3.890307 6.706609 2.569113 2.057795 46 H 4.223724 4.805383 5.409532 2.567570 5.213885 47 H 3.538282 4.576919 6.401253 3.903426 5.931437 48 H 4.648455 3.724791 4.678698 3.272052 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850555 6.688260 0.000000 9 N 9.807423 12.012505 7.606788 0.000000 10 C 1.318938 1.355924 6.152427 10.863519 0.000000 11 C 2.201354 1.318696 5.760599 11.720500 2.082982 12 C 2.440383 3.587346 3.289169 9.909929 3.468117 13 C 3.198083 4.419778 2.953781 9.960426 4.223939 14 C 4.643485 5.818234 2.463229 10.008114 5.715033 15 C 5.690871 6.889071 3.133051 10.287443 6.726616 16 C 4.972015 6.463535 1.301552 8.865628 6.189311 17 C 6.463996 8.097568 2.300816 7.744369 7.716416 18 C 5.741370 7.617619 1.376351 6.843714 7.045603 19 C 8.882929 11.095959 6.465032 1.159422 9.993411 20 C 6.221080 8.289318 2.455747 5.377765 7.516404 21 C 7.229887 9.255081 3.729631 4.819519 8.483081 22 C 7.972654 10.080319 4.867820 3.501363 9.181818 23 C 7.831319 10.037027 5.070818 2.586418 9.012324 24 C 6.911236 9.155823 4.228666 3.501534 8.108952 25 C 6.047603 8.245511 2.849233 4.820586 7.316611 26 C 3.620655 4.165661 4.409837 11.310037 4.258087 27 C 4.000031 4.543616 5.167236 11.523929 4.469565 28 C 4.962168 4.962520 6.509934 12.848223 5.123890 29 C 5.549459 5.068094 7.178516 13.908211 5.571926 30 C 5.279172 4.722391 6.658334 13.739687 5.397771 31 C 4.365636 4.258237 5.336283 12.502781 4.761135 32 H 2.094545 2.144705 6.883431 10.892633 1.077444 33 H 3.224353 2.147027 6.088860 12.467558 3.140560 34 H 3.498019 5.418122 1.960797 8.143182 4.745424 35 H 5.063225 5.866526 3.314886 10.914363 6.005708 36 H 7.351613 8.954605 3.340567 7.705718 8.582431 37 H 7.625935 9.512535 4.075950 5.620156 8.859058 38 H 8.842394 10.900109 5.825733 3.483232 10.019406 39 H 7.088711 9.347362 4.861777 3.484066 8.221130 40 H 5.504998 7.690683 2.492034 5.631934 6.768383 41 H 3.954055 4.919489 4.919185 10.748857 4.542413 42 H 6.460795 5.753896 8.246987 14.916042 6.337654 43 H 6.034441 5.190958 7.413508 14.629554 6.056161 44 H 3.283842 3.899637 3.763584 10.633564 4.107115 45 H 2.618752 4.195402 2.695810 8.930750 3.814719 46 H 5.622641 7.074980 2.924570 9.531915 6.711243 47 H 6.651829 7.841352 3.442845 10.486465 7.718128 48 H 5.879557 6.795511 4.132766 11.228114 6.760843 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439422 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866892 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892118 2.503783 1.499654 2.477765 17 C 7.054107 4.644527 4.772172 3.903883 4.682902 18 C 6.703048 4.263537 4.238302 3.656493 4.325977 19 C 10.730353 8.835830 8.880965 8.881364 9.192111 20 C 7.544470 5.242686 5.249704 4.912689 5.438162 21 C 8.531549 6.310137 6.508846 6.131029 6.725063 22 C 9.485627 7.381232 7.567784 7.321300 7.829371 23 C 9.564014 7.548550 7.584865 7.508277 7.869314 24 C 8.698254 6.686584 6.541159 6.558199 6.809105 25 C 7.652452 5.486424 5.286974 5.200037 5.508908 26 C 3.289885 2.527691 1.516852 2.516200 3.004240 27 C 4.023260 3.635921 2.525856 3.555029 3.567908 28 C 4.603725 4.771060 3.793516 4.696175 4.572020 29 C 4.615152 5.106180 4.334281 5.072600 5.081096 30 C 3.981995 4.383987 3.832053 4.406837 4.702390 31 C 3.266114 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118833 6.635765 7.563472 33 H 1.077242 2.824329 3.702723 4.709135 5.898386 34 H 4.705306 2.636694 1.919509 2.479204 3.009007 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918663 5.584703 5.821908 4.936883 5.688584 37 H 8.707949 6.489819 6.815563 6.306845 7.009025 38 H 10.312022 8.254076 8.534780 8.253632 8.805204 39 H 9.001532 7.130701 6.869694 7.025291 7.144925 40 H 7.109840 4.979579 4.552103 4.566370 4.737705 41 H 4.532035 3.894882 2.722456 3.780314 3.654165 42 H 5.438537 6.153183 5.413634 6.115879 6.037336 43 H 4.437172 5.042144 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183297 2.663831 4.134527 45 H 3.272354 1.087347 2.157234 2.846546 4.213214 46 H 6.183936 4.175126 2.772161 2.157894 1.088367 47 H 6.752510 4.686126 3.498494 2.163429 1.088348 48 H 5.818473 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964679 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195447 4.257304 1.426996 2.791349 24 C 5.521197 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257945 6.734673 27 C 4.828071 7.187819 6.530107 10.533949 7.362842 28 C 6.071541 8.466841 7.874730 11.876796 8.739045 29 C 6.522948 8.911682 8.507783 12.898493 9.517751 30 C 5.829226 8.135194 7.910535 12.682031 9.047038 31 C 4.500165 6.782133 6.560226 11.426212 7.714655 32 H 7.059449 8.501894 7.733276 10.105423 8.039376 33 H 5.474015 7.182307 7.017440 11.440191 8.010617 34 H 2.469944 4.213723 3.203075 7.088032 3.802405 35 H 2.117646 4.259943 4.326793 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718418 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157543 5.876080 4.619404 2.667717 3.397234 40 H 3.756367 4.032713 2.677065 4.580232 2.144417 41 H 4.847866 7.102466 6.268456 9.800978 6.920218 42 H 7.580137 9.971444 9.579788 13.920794 10.586200 43 H 6.474691 8.684828 8.601673 13.554867 9.808989 44 H 3.044558 4.662508 4.599560 9.535249 5.743967 45 H 2.631894 3.929957 3.455316 7.854236 4.314605 46 H 2.745155 4.782299 4.140391 8.473092 5.014329 47 H 2.699078 4.526474 4.395802 9.382326 5.560903 48 H 3.427888 5.713597 5.374939 10.150516 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015489 9.053776 8.999349 7.884738 6.674166 27 C 8.706500 9.618781 9.369055 8.138629 7.046382 28 C 10.083491 11.000260 10.732583 9.483811 8.412466 29 C 10.820353 11.833870 11.693962 10.504739 9.356103 30 C 10.279671 11.387047 11.407485 10.316230 9.085444 31 C 8.923702 10.050473 10.126343 9.084735 7.825793 32 H 8.967014 9.530720 9.244702 8.346281 7.705397 33 H 8.978121 10.028442 10.214556 9.380180 8.252430 34 H 5.148996 6.027412 5.843900 4.703093 3.517500 35 H 6.802508 8.064229 8.377823 7.511468 6.139643 36 H 2.909790 4.235112 5.267327 5.289119 4.294379 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286203 9.086830 8.704983 7.418139 6.423310 42 H 11.894908 12.899761 12.734084 11.525452 10.396536 43 H 10.990613 12.148199 12.253393 11.212092 9.951472 44 H 6.708049 7.877737 8.206530 7.445306 6.197482 45 H 5.310715 6.356152 6.568092 5.796518 4.630766 46 H 6.362604 7.338368 7.212598 6.061774 4.842064 47 H 6.749159 7.894664 8.044833 7.085335 5.784748 48 H 7.780637 8.868281 8.852726 7.736748 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138043 5.137015 5.711928 6.258450 6.254062 33 H 3.394591 4.308525 4.738272 4.449505 3.558672 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949922 4.039021 36 H 7.234978 8.256502 9.528795 9.938563 9.113646 37 H 8.326328 9.154218 10.513588 11.135852 10.472978 38 H 10.034445 10.646279 12.028669 12.830223 12.335264 39 H 8.100629 8.172254 9.469107 10.584163 10.535701 40 H 5.845260 6.097188 7.445390 8.444304 8.269852 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899033 4.197836 5.176409 5.237201 4.263606 45 H 3.443741 4.433333 5.668831 6.124742 5.451744 46 H 3.360044 3.611667 4.716545 5.485218 5.324336 47 H 3.995924 4.610997 5.522543 5.912965 5.448126 48 H 2.664141 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716738 0.000000 33 H 2.932515 4.152789 0.000000 34 H 4.416178 5.389060 5.246790 0.000000 35 H 2.804369 7.004382 4.399136 3.488490 0.000000 36 H 7.763773 9.349370 8.016267 5.250112 5.199815 37 H 9.098913 9.416081 9.050784 5.696600 6.828910 38 H 10.984137 10.352253 10.832850 7.057452 8.936649 39 H 9.376978 8.350270 9.752616 4.963630 8.038003 40 H 7.066961 7.169767 7.724473 2.690531 5.584988 41 H 3.358331 5.064368 5.007883 3.154416 4.414022 42 H 3.376739 6.941933 5.223284 6.904350 5.947250 43 H 2.129389 6.932709 3.785513 6.532424 4.530593 44 H 2.972100 5.153431 2.541034 3.533788 2.451126 45 H 4.130980 4.682544 3.704991 2.395658 3.255614 46 H 4.353292 7.438531 6.392365 2.552603 3.054035 47 H 4.500943 8.579561 6.691690 3.836880 2.508507 48 H 3.199556 7.594923 5.775275 3.652350 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263490 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304105 4.943526 4.291545 0.000000 40 H 4.768859 4.285824 4.942320 2.465973 0.000000 41 H 8.175721 8.844683 10.138023 7.347799 5.422113 42 H 10.993770 12.213852 13.900889 11.566158 9.465818 43 H 9.610529 11.099367 13.062743 11.485311 9.182122 44 H 5.522494 6.719702 8.685227 7.982808 5.776890 45 H 4.826546 5.503536 7.206804 6.318193 4.271961 46 H 5.799922 6.801975 8.358384 6.287421 3.970986 47 H 5.429655 6.936469 8.818261 7.500024 5.133409 48 H 6.718191 8.072325 9.856941 7.990547 5.625192 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715719 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371374 6.436872 6.187920 4.651680 4.332073 47 H 4.720076 6.816393 6.074731 4.766620 4.906487 48 H 3.315713 5.103960 4.705251 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630342575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231817757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000008 0.000018 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1953 155. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000104 0.000005765 0.000002289 2 9 0.000002927 0.000004324 0.000002053 3 9 -0.000002800 -0.000002495 -0.000001308 4 8 -0.000000968 -0.000001353 -0.000000688 5 7 0.000004869 -0.000001308 0.000000117 6 7 0.000004616 -0.000003754 -0.000000976 7 7 0.000007632 -0.000003143 -0.000000274 8 7 -0.000001526 0.000001343 0.000000235 9 7 -0.000003709 -0.000007485 -0.000003406 10 6 0.000006296 -0.000004752 -0.000001138 11 6 0.000006462 -0.000001060 0.000000417 12 6 0.000003244 0.000000613 0.000000572 13 6 0.000000085 0.000000707 0.000000304 14 6 -0.000001110 0.000003317 0.000001095 15 6 -0.000004159 0.000003447 0.000000871 16 6 -0.000000819 0.000003119 0.000001203 17 6 -0.000000382 0.000004089 0.000001544 18 6 -0.000001057 0.000001797 0.000000533 19 6 -0.000003185 -0.000005985 -0.000002635 20 6 -0.000001610 -0.000000261 -0.000000262 21 6 -0.000000907 -0.000000008 -0.000000089 22 6 -0.000001410 -0.000001887 -0.000000907 23 6 -0.000002633 -0.000004049 -0.000001890 24 6 -0.000003464 -0.000004247 -0.000002031 25 6 -0.000002943 -0.000002348 -0.000001308 26 6 0.000000216 0.000000817 0.000000394 27 6 -0.000001251 -0.000000933 -0.000000503 28 6 -0.000001406 -0.000000782 -0.000000431 29 6 -0.000000066 0.000000998 0.000000345 30 6 0.000001347 0.000002779 0.000001234 31 6 0.000001359 0.000002757 0.000001196 32 1 0.000006678 -0.000006799 -0.000001849 33 1 0.000006926 0.000000964 0.000001184 34 1 -0.000001364 -0.000001226 -0.000000590 35 1 -0.000000134 0.000004826 0.000001852 36 1 0.000000143 0.000004961 0.000001936 37 1 0.000000191 0.000001586 0.000000649 38 1 -0.000000783 -0.000001706 -0.000000723 39 1 -0.000004481 -0.000005893 -0.000002829 40 1 -0.000003548 -0.000002535 -0.000001409 41 1 -0.000002360 -0.000002305 -0.000001184 42 1 -0.000000216 0.000001036 0.000000368 43 1 0.000002445 0.000004186 0.000001927 44 1 0.000004070 0.000002403 0.000001391 45 1 0.000003186 0.000000060 0.000000412 46 1 -0.000005113 0.000001778 0.000000089 47 1 -0.000005078 0.000005105 0.000001378 48 1 -0.000004316 0.000003535 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007632 RMS 0.000002833 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 0.000000039 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= 6.28D-11 DEPred=-2.41D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00191 0.00236 0.00336 0.00385 0.00693 Eigenvalues --- 0.00892 0.01146 0.01391 0.01689 0.01753 Eigenvalues --- 0.01807 0.01888 0.01951 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02244 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02294 Eigenvalues --- 0.02309 0.02315 0.02320 0.02340 0.02561 Eigenvalues --- 0.02609 0.02676 0.03897 0.04721 0.04840 Eigenvalues --- 0.04965 0.05128 0.05438 0.05466 0.05594 Eigenvalues --- 0.05697 0.05908 0.05991 0.06594 0.06940 Eigenvalues --- 0.07601 0.08446 0.08482 0.09625 0.12792 Eigenvalues --- 0.14818 0.15589 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16035 0.16091 0.16182 0.16545 0.17206 Eigenvalues --- 0.19171 0.19605 0.21173 0.22056 0.22245 Eigenvalues --- 0.22908 0.22958 0.23132 0.23652 0.24107 Eigenvalues --- 0.24340 0.24679 0.24961 0.25000 0.25054 Eigenvalues --- 0.25296 0.25768 0.25892 0.26613 0.26630 Eigenvalues --- 0.29575 0.30049 0.30475 0.31091 0.32468 Eigenvalues --- 0.33736 0.34707 0.34949 0.34994 0.35054 Eigenvalues --- 0.35093 0.35264 0.35442 0.35856 0.35951 Eigenvalues --- 0.35992 0.36008 0.36047 0.36066 0.36179 Eigenvalues --- 0.36432 0.36496 0.36753 0.37484 0.38989 Eigenvalues --- 0.39251 0.40625 0.41500 0.42458 0.42965 Eigenvalues --- 0.43270 0.43898 0.46076 0.46183 0.47060 Eigenvalues --- 0.47159 0.47406 0.47627 0.48009 0.48346 Eigenvalues --- 0.48850 0.49683 0.50763 0.52250 0.52890 Eigenvalues --- 0.53589 0.53746 0.54648 0.55831 0.60391 Eigenvalues --- 0.63728 0.68682 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.82746564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90900015D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 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1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.022402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902639 8.103267 6.707126 2 9 0 -1.697538 11.031077 3.033331 3 9 0 2.321363 9.169077 -0.074005 4 8 0 1.177216 8.315191 4.492718 5 7 0 1.079598 11.286777 4.980640 6 7 0 2.365611 11.070305 5.324542 7 7 0 2.158133 13.025394 4.211694 8 7 0 -0.480597 7.326326 6.511785 9 7 0 3.577267 4.015181 12.028426 10 6 0 2.968226 12.140221 4.843160 11 6 0 0.976827 12.448664 4.315898 12 6 0 0.046938 10.313842 5.240964 13 6 0 0.063463 9.133602 4.239662 14 6 0 -1.258231 8.319403 4.395989 15 6 0 -1.262771 7.089756 3.487162 16 6 0 -1.428027 7.895491 5.824425 17 6 0 -2.170561 7.374847 8.072368 18 6 0 -0.877253 7.027807 7.795488 19 6 0 2.820842 4.525248 11.312945 20 6 0 0.069062 6.385242 8.712452 21 6 0 -0.209566 6.270277 10.078503 22 6 0 0.686213 5.659413 10.933963 23 6 0 1.889850 5.153211 10.432471 24 6 0 2.181564 5.265191 9.070347 25 6 0 1.275851 5.875798 8.223213 26 6 0 0.192923 9.629565 2.812041 27 6 0 1.221430 9.171281 1.995193 28 6 0 1.317933 9.627577 0.693811 29 6 0 0.424513 10.533194 0.153493 30 6 0 -0.603795 11.000375 0.960248 31 6 0 -0.697581 10.542480 2.259121 32 1 0 4.028996 12.289518 4.958768 33 1 0 0.036852 12.824728 3.947830 34 1 0 0.991239 7.853604 5.328398 35 1 0 -2.085157 8.975316 4.125432 36 1 0 -2.727378 7.232249 8.982110 37 1 0 -1.127935 6.671690 10.482404 38 1 0 0.464187 5.577228 11.987846 39 1 0 3.111001 4.872961 8.683949 40 1 0 1.495169 5.957253 7.169218 41 1 0 1.937572 8.464190 2.381875 42 1 0 0.535067 10.864588 -0.868049 43 1 0 -1.328197 11.713701 0.596334 44 1 0 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6.243690 9.474177 4.990566 5.951934 18 C 2.538372 6.275123 8.760428 4.097132 5.467308 19 C 8.171537 11.458341 12.307609 7.973749 9.425937 20 C 3.975418 7.546991 9.488120 4.770625 6.242808 21 C 4.688142 8.632133 10.857350 6.107850 7.267422 22 C 6.059573 9.846675 11.669053 6.984545 8.201465 23 C 6.748998 10.107716 11.256083 6.766582 8.246187 24 C 6.283997 9.205349 9.943794 5.591592 7.362033 25 C 4.971913 7.896380 8.987914 4.458358 6.311219 26 C 5.204208 2.363694 3.615463 2.349699 2.869732 27 C 6.352237 3.613441 2.343382 2.640544 3.661739 28 C 7.503113 4.066477 1.344111 4.021672 4.602895 29 C 7.741098 3.611712 2.347469 4.931022 4.929337 30 C 6.834071 2.344119 3.602761 4.781272 4.367996 31 C 5.531437 1.355745 4.055088 3.669419 3.334517 32 H 8.284264 6.171237 6.162950 4.913769 3.115271 33 H 6.208584 2.657367 5.895586 4.683295 2.125866 34 H 4.138298 4.753229 5.717137 0.972631 3.451872 35 H 2.844976 2.359891 6.090175 3.348693 4.011223 36 H 2.442322 7.132996 10.547716 6.047583 6.851571 37 H 4.410409 8.649704 11.382985 6.625040 7.512765 38 H 6.752954 10.705179 12.721585 8.011354 9.059725 39 H 7.106797 9.642299 9.786822 5.758028 7.679722 40 H 4.915243 7.283037 7.966347 3.581147 5.776365 41 H 6.501208 4.497481 2.583700 2.248555 3.931500 42 H 8.765044 4.498112 2.587686 5.970729 5.889135 43 H 7.270206 2.557605 4.499306 5.745326 5.020147 44 H 3.696811 2.323871 6.411458 3.345485 2.051426 45 H 3.625131 3.890307 6.706606 2.569113 2.057797 46 H 4.223703 4.805382 5.409532 2.567569 5.213886 47 H 3.538246 4.576919 6.401254 3.903425 5.931437 48 H 4.648435 3.724791 4.678700 3.272051 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850548 6.688250 0.000000 9 N 9.807392 12.012459 7.606791 0.000000 10 C 1.318938 1.355924 6.152420 10.863483 0.000000 11 C 2.201354 1.318697 5.760585 11.720452 2.082982 12 C 2.440383 3.587347 3.289153 9.909894 3.468117 13 C 3.198073 4.419781 2.953776 9.960417 4.223934 14 C 4.643479 5.818235 2.463231 10.008120 5.715029 15 C 5.690860 6.889073 3.133066 10.287476 6.726609 16 C 4.972023 6.463540 1.301551 8.865630 6.189319 17 C 6.464040 8.097597 2.300816 7.744370 7.716457 18 C 5.741387 7.617624 1.376351 6.843715 7.045618 19 C 8.882903 11.095919 6.465034 1.159422 9.993380 20 C 6.221083 8.289310 2.455749 5.377766 7.516406 21 C 7.229933 9.255109 3.729634 4.819519 8.483126 22 C 7.972686 10.080333 4.867823 3.501363 9.181848 23 C 7.831301 10.036996 5.070821 2.586418 9.012302 24 C 6.911170 9.155753 4.228666 3.501534 8.108883 25 C 6.047542 8.245449 2.849233 4.820587 7.316549 26 C 3.620631 4.165661 4.409834 11.310033 4.258069 27 C 4.000001 4.543619 5.167238 11.523935 4.469544 28 C 4.962133 4.962519 6.509937 12.848232 5.123860 29 C 5.549424 5.068086 7.178517 13.908213 5.571893 30 C 5.279141 4.722378 6.658331 13.739679 5.397740 31 C 4.365610 4.258228 5.336279 12.502770 4.761111 32 H 2.094546 2.144705 6.883426 10.892602 1.077444 33 H 3.224353 2.147027 6.088845 12.467504 3.140560 34 H 3.498010 5.418125 1.960798 8.143182 4.745421 35 H 5.063219 5.866523 3.314885 10.914362 6.005701 36 H 7.351667 8.954642 3.340567 7.705720 8.582483 37 H 7.626022 9.512602 4.075955 5.620156 8.859145 38 H 8.842450 10.900145 5.825737 3.483232 10.019463 39 H 7.088603 9.347255 4.861776 3.484066 8.221017 40 H 5.504888 7.690584 2.492033 5.631934 6.768274 41 H 3.954029 4.919498 4.919190 10.748871 4.542398 42 H 6.460758 5.753886 8.246988 14.916046 6.337618 43 H 6.034412 5.190940 7.413504 14.629542 6.056129 44 H 3.283844 3.899635 3.763564 10.633522 4.107116 45 H 2.618760 4.195402 2.695792 8.930707 3.814723 46 H 5.622632 7.074985 2.924590 9.531958 6.711239 47 H 6.651821 7.841353 3.442864 10.486507 7.718122 48 H 5.879541 6.795512 4.132780 11.228149 6.760831 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439430 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866898 3.896908 2.549992 1.529058 0.000000 16 C 5.365665 2.892122 2.503785 1.499654 2.477765 17 C 7.054129 4.644550 4.772182 3.903882 4.682892 18 C 6.703047 4.263537 4.238304 3.656495 4.325983 19 C 10.730310 8.835797 8.880957 8.881370 9.192142 20 C 7.544455 5.242673 5.249702 4.912692 5.438178 21 C 8.531565 6.310150 6.508859 6.131034 6.725069 22 C 9.485629 7.381234 7.567792 7.321305 7.829384 23 C 9.563979 7.548521 7.584859 7.508282 7.869342 24 C 8.698187 6.686530 6.541138 6.558203 6.809143 25 C 7.652391 5.486371 5.286951 5.200040 5.508945 26 C 3.289895 2.527689 1.516851 2.516200 3.004241 27 C 4.023275 3.635919 2.525856 3.555029 3.567909 28 C 4.603738 4.771057 3.793516 4.696175 4.572021 29 C 4.615159 5.106177 4.334281 5.072600 5.081097 30 C 3.981997 4.383984 3.832053 4.406837 4.702392 31 C 3.266116 3.081878 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118825 6.635759 7.563461 33 H 1.077242 2.824330 3.702740 4.709144 5.898401 34 H 4.705309 2.636688 1.919508 2.479208 3.009016 35 H 4.634239 2.753524 2.157469 1.089601 2.153844 36 H 7.918690 5.584731 5.821920 4.936882 5.688570 37 H 8.707998 6.489860 6.815590 6.306852 7.009020 38 H 10.312042 8.254091 8.534796 8.253638 8.805212 39 H 9.001435 7.130625 6.869661 7.025293 7.144974 40 H 7.109748 4.979498 4.552063 4.566373 4.737755 41 H 4.532053 3.894881 2.722456 3.780314 3.654165 42 H 5.438543 6.153181 5.413634 6.115879 6.037338 43 H 4.437168 5.042141 4.676266 5.095442 5.453626 44 H 2.639063 1.086283 2.183297 2.663829 4.134526 45 H 3.272351 1.087347 2.157235 2.846550 4.213217 46 H 6.183945 4.175127 2.772160 2.157894 1.088367 47 H 6.752514 4.686127 3.498494 2.163429 1.088349 48 H 5.818480 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218345 0.000000 21 C 4.714143 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195449 4.257306 1.426996 2.791350 24 C 5.521199 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191998 5.722688 10.257942 6.734673 27 C 4.828072 7.187825 6.530112 10.533956 7.362848 28 C 6.071542 8.466846 7.874735 11.876804 8.739051 29 C 6.522949 8.911686 8.507786 12.898495 9.517754 30 C 5.829227 8.135199 7.910536 12.682024 9.047036 31 C 4.500166 6.782139 6.560226 11.426202 7.714651 32 H 7.059457 8.501941 7.733296 10.105399 8.039384 33 H 5.474016 7.182317 7.017431 11.440143 8.010595 34 H 2.469949 4.213735 3.203083 7.088032 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718413 2.721981 4.570542 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396648 39 H 6.157543 5.876083 4.619404 2.667718 3.397234 40 H 3.756369 4.032719 2.677067 4.580232 2.144417 41 H 4.847868 7.102474 6.268464 9.800991 6.920228 42 H 7.580138 9.971448 9.579791 13.920798 10.586203 43 H 6.474692 8.684833 8.601672 13.554856 9.808985 44 H 3.044557 4.662525 4.599552 9.535210 5.743947 45 H 2.631902 3.929989 3.455317 7.854195 4.314588 46 H 2.745156 4.782290 4.140401 8.473132 5.014351 47 H 2.699076 4.526456 4.395808 9.382365 5.560922 48 H 3.427887 5.713587 5.374944 10.150547 6.475034 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015502 9.053786 8.999347 7.884722 6.674150 27 C 8.706518 9.618798 9.369061 8.138623 7.046375 28 C 10.083508 11.000277 10.732591 9.483808 8.412461 29 C 10.820367 11.833882 11.693965 10.504731 9.356094 30 C 10.279680 11.387053 11.407480 10.316214 9.085429 31 C 8.923710 10.050477 10.126335 9.084715 7.825774 32 H 8.967070 9.530763 9.244687 8.346212 7.705336 33 H 8.978123 10.028432 10.214515 9.380115 8.252372 34 H 5.149015 6.027427 5.843901 4.703078 3.517481 35 H 6.802509 8.064229 8.377822 7.511466 6.139642 36 H 2.909785 4.235109 5.267328 5.289123 4.294384 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286225 9.086852 8.704995 7.418139 6.423307 42 H 11.894922 12.899774 12.734088 11.525446 10.396530 43 H 10.990620 12.148202 12.253385 11.212074 9.951455 44 H 6.708052 7.877728 8.206496 7.445250 6.197429 45 H 5.310731 6.356152 6.568057 5.796452 4.630701 46 H 6.362616 7.338388 7.212634 6.061824 4.842111 47 H 6.749159 7.894674 8.044867 7.085388 5.784798 48 H 7.780645 8.868295 8.852754 7.736786 6.467241 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138019 5.136983 5.711886 6.258405 6.254023 33 H 3.394619 4.308560 4.738310 4.449540 3.558700 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234986 8.256509 9.528800 9.938568 9.113652 37 H 8.326352 9.154245 10.513614 11.135875 10.472998 38 H 10.034461 10.646302 12.028692 12.830241 12.335276 39 H 8.100602 8.172238 9.469095 10.584146 10.535676 40 H 5.845229 6.097166 7.445373 8.444284 8.269827 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899034 4.197837 5.176410 5.237201 4.263607 45 H 3.443740 4.433330 5.668828 6.124739 5.451741 46 H 3.360043 3.611667 4.716546 5.485218 5.324337 47 H 3.995924 4.610998 5.522545 5.912967 5.448128 48 H 2.664142 3.038843 3.795240 4.214882 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716709 0.000000 33 H 2.932539 4.152789 0.000000 34 H 4.416178 5.389056 5.246798 0.000000 35 H 2.804369 7.004374 4.399141 3.488493 0.000000 36 H 7.763780 9.349430 8.016281 5.250125 5.199812 37 H 9.098933 9.416182 9.050815 5.696630 6.828913 38 H 10.984148 10.352325 10.832854 7.057473 8.936650 39 H 9.376948 8.350150 9.752528 4.963602 8.038001 40 H 7.066930 7.169654 7.724392 2.690485 5.584986 41 H 3.358331 5.064342 5.007918 3.154418 4.414022 42 H 3.376739 6.941884 5.223318 6.904351 5.947250 43 H 2.129389 6.932670 3.785534 6.532424 4.530593 44 H 2.972100 5.153432 2.541028 3.533782 2.451125 45 H 4.130978 4.682550 3.704985 2.395649 3.255618 46 H 4.353293 7.438522 6.392382 2.552614 3.054035 47 H 4.500944 8.579553 6.691702 3.836888 2.508507 48 H 3.199558 7.594905 5.775296 3.652358 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263476 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304111 4.943526 4.291545 0.000000 40 H 4.768867 4.285825 4.942319 2.465971 0.000000 41 H 8.175729 8.844713 10.138052 7.347788 5.422094 42 H 10.993774 12.213875 13.900908 11.566144 9.465801 43 H 9.610534 11.099385 13.062752 11.485283 9.182096 44 H 5.522515 6.719732 8.685231 7.982735 5.776817 45 H 4.826584 5.503586 7.206821 6.318103 4.271863 46 H 5.799910 6.801974 8.358398 6.287483 3.971052 47 H 5.429631 6.936449 8.818261 7.500093 5.133482 48 H 6.718178 8.072323 9.856950 7.990594 5.625238 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246666 4.715719 0.000000 45 H 4.478371 7.181622 6.118491 1.767061 0.000000 46 H 3.371373 6.436872 6.187921 4.651679 4.332076 47 H 4.720076 6.816395 6.074733 4.766619 4.906492 48 H 3.315713 5.103962 4.705253 4.427657 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632191047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233666209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000009 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000146 0.000005758 0.000002241 2 9 0.000002931 0.000004396 0.000002024 3 9 -0.000002831 -0.000002475 -0.000001292 4 8 -0.000001112 -0.000001373 -0.000000604 5 7 0.000004657 -0.000001361 0.000000023 6 7 0.000004742 -0.000003763 -0.000000760 7 7 0.000007390 -0.000003207 -0.000000383 8 7 -0.000001436 0.000001256 0.000000382 9 7 -0.000003635 -0.000007583 -0.000003337 10 6 0.000006332 -0.000004732 -0.000001123 11 6 0.000006593 -0.000000873 0.000000363 12 6 0.000003162 0.000000584 0.000000623 13 6 0.000000274 0.000000873 0.000000358 14 6 -0.000001068 0.000003215 0.000001137 15 6 -0.000004133 0.000003403 0.000000811 16 6 -0.000001052 0.000003274 0.000001118 17 6 -0.000000124 0.000004143 0.000001618 18 6 -0.000001173 0.000001672 0.000000582 19 6 -0.000003277 -0.000005881 -0.000002727 20 6 -0.000001687 -0.000000188 -0.000000328 21 6 -0.000000801 -0.000000021 -0.000000087 22 6 -0.000001406 -0.000001844 -0.000000899 23 6 -0.000002725 -0.000004012 -0.000001856 24 6 -0.000003524 -0.000004247 -0.000002128 25 6 -0.000002922 -0.000002418 -0.000001246 26 6 0.000000110 0.000000872 0.000000283 27 6 -0.000001345 -0.000000878 -0.000000448 28 6 -0.000001423 -0.000000734 -0.000000586 29 6 -0.000000067 0.000001000 0.000000421 30 6 0.000001360 0.000002731 0.000001296 31 6 0.000001532 0.000002526 0.000001100 32 1 0.000006686 -0.000006809 -0.000001831 33 1 0.000006997 0.000000878 0.000001193 34 1 -0.000001371 -0.000001173 -0.000000675 35 1 -0.000000101 0.000004800 0.000001865 36 1 0.000000144 0.000004938 0.000001950 37 1 0.000000175 0.000001645 0.000000656 38 1 -0.000000765 -0.000001681 -0.000000770 39 1 -0.000004483 -0.000005934 -0.000002835 40 1 -0.000003559 -0.000002572 -0.000001424 41 1 -0.000002343 -0.000002307 -0.000001155 42 1 -0.000000208 0.000001025 0.000000385 43 1 0.000002424 0.000004202 0.000001905 44 1 0.000004213 0.000002362 0.000001452 45 1 0.000003212 0.000000072 0.000000382 46 1 -0.000005136 0.000001797 0.000000080 47 1 -0.000005064 0.000005124 0.000001387 48 1 -0.000004305 0.000003521 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007583 RMS 0.000002834 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 0.000000042 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= -1.14D-11 DEPred=-2.02D-11 R= 5.62D-01 Trust test= 5.62D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.37429053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 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D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.268741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902622 8.103307 6.707142 2 9 0 -1.697554 11.031061 3.033308 3 9 0 2.321386 9.169078 -0.073989 4 8 0 1.177223 8.315218 4.492735 5 7 0 1.079574 11.286798 4.980644 6 7 0 2.365579 11.070347 5.324590 7 7 0 2.158114 13.025409 4.211690 8 7 0 -0.480595 7.326322 6.511784 9 7 0 3.577255 4.015118 12.028397 10 6 0 2.968198 12.140259 4.843200 11 6 0 0.976810 12.448670 4.315874 12 6 0 0.046916 10.313859 5.240960 13 6 0 0.063461 9.133614 4.239665 14 6 0 -1.258225 8.319400 4.395990 15 6 0 -1.262745 7.089747 3.487172 16 6 0 -1.428022 7.895497 5.824429 17 6 0 -2.170543 7.374886 8.072383 18 6 0 -0.877245 7.027820 7.795492 19 6 0 2.820834 4.525200 11.312922 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209534 6.270320 10.078510 22 6 0 0.686240 5.659440 10.933963 23 6 0 1.889847 5.153180 10.432455 24 6 0 2.181534 5.265117 9.070322 25 6 0 1.275825 5.875741 8.223195 26 6 0 0.192924 9.629567 2.812041 27 6 0 1.221441 9.171287 1.995203 28 6 0 1.317947 9.627573 0.693818 29 6 0 0.424520 10.533176 0.153486 30 6 0 -0.603799 11.000352 0.960231 31 6 0 -0.697587 10.542467 2.259108 32 1 0 4.028962 12.289569 4.958836 33 1 0 0.036842 12.824715 3.947771 34 1 0 0.991241 7.853624 5.328410 35 1 0 -2.085157 8.975303 4.125424 36 1 0 -2.727354 7.232303 8.982131 37 1 0 -1.127878 6.671779 10.482422 38 1 0 0.464236 5.577288 11.987854 39 1 0 3.110947 4.872842 8.683912 40 1 0 1.495121 5.957164 7.169193 41 1 0 1.937589 8.464208 2.381895 42 1 0 0.535076 10.864563 -0.868057 43 1 0 -1.328206 11.713667 0.596307 44 1 0 -0.907552 10.831567 5.209652 45 1 0 0.199248 9.921159 6.243409 46 1 0 -0.412444 6.452169 3.721745 47 1 0 -2.178371 6.518442 3.627678 48 1 0 -1.197881 7.387575 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849844 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646895 4.215456 4.784679 0.000000 5 N 5.382684 3.401464 5.619266 3.012952 0.000000 6 N 6.202315 4.664822 5.723760 3.113665 1.348688 7 N 7.487684 4.498020 5.767581 4.819443 2.185705 8 N 2.551095 5.225502 7.390484 2.793355 4.523703 9 N 9.328335 12.568161 13.213941 9.002067 10.430080 10 C 7.364630 5.125940 5.781438 4.238084 2.077062 11 C 6.296851 3.287372 5.642207 4.142085 1.342544 12 C 3.966863 2.903666 5.893422 2.414954 1.442483 13 C 3.993447 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789324 2.437372 3.822639 15 C 3.752960 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955820 4.301271 17 C 1.711847 6.243685 9.474172 4.990555 5.951904 18 C 2.538372 6.275129 8.760420 4.097126 5.467303 19 C 8.171536 11.458362 12.307591 7.973747 9.425972 20 C 3.975418 7.547002 9.488109 4.770621 6.242817 21 C 4.688143 8.632134 10.857329 6.107830 7.267400 22 C 6.059574 9.846681 11.669031 6.984529 8.201456 23 C 6.748997 10.107734 11.256066 6.766579 8.246215 24 C 6.283994 9.205377 9.943786 5.591606 7.362094 25 C 4.971910 7.896406 8.987910 4.458375 6.311275 26 C 5.204198 2.363694 3.615463 2.349699 2.869739 27 C 6.352232 3.613441 2.343382 2.640544 3.661744 28 C 7.503110 4.066477 1.344111 4.021673 4.602904 29 C 7.741094 3.611711 2.347469 4.931022 4.929350 30 C 6.834064 2.344118 3.602760 4.781272 4.368010 31 C 5.531427 1.355745 4.055088 3.669419 3.334529 32 H 8.284215 6.171263 6.163003 4.913770 3.115271 33 H 6.208564 2.657361 5.895538 4.683270 2.125865 34 H 4.138286 4.753232 5.717134 0.972631 3.451873 35 H 2.844977 2.359893 6.090175 3.348693 4.011226 36 H 2.442323 7.132990 10.547710 6.047570 6.851535 37 H 4.410412 8.649692 11.382959 6.625009 7.512710 38 H 6.752956 10.705179 12.721557 8.011331 9.059699 39 H 7.106794 9.642336 9.786822 5.758056 7.679811 40 H 4.915238 7.283072 7.966353 3.581188 5.776454 41 H 6.501203 4.497481 2.583701 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889148 43 H 7.270198 2.557605 4.499306 5.745326 5.020162 44 H 3.696780 2.323870 6.411456 3.345485 2.051426 45 H 3.625083 3.890307 6.706610 2.569113 2.057795 46 H 4.223723 4.805383 5.409530 2.567570 5.213884 47 H 3.538281 4.576920 6.401252 3.903426 5.931437 48 H 4.648455 3.724791 4.678697 3.272052 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850553 6.688259 0.000000 9 N 9.807418 12.012501 7.606788 0.000000 10 C 1.318938 1.355924 6.152425 10.863513 0.000000 11 C 2.201354 1.318696 5.760599 11.720499 2.082982 12 C 2.440383 3.587346 3.289170 9.909931 3.468117 13 C 3.198085 4.419776 2.953782 9.960426 4.223940 14 C 4.643486 5.818234 2.463229 10.008114 5.715033 15 C 5.690872 6.889070 3.133050 10.287442 6.726616 16 C 4.972014 6.463535 1.301552 8.865628 6.189310 17 C 6.463992 8.097569 2.300816 7.744369 7.716414 18 C 5.741367 7.617618 1.376351 6.843714 7.045601 19 C 8.882923 11.095956 6.465032 1.159422 9.993404 20 C 6.221075 8.289317 2.455747 5.377765 7.516401 21 C 7.229885 9.255083 3.729632 4.819519 8.483079 22 C 7.972651 10.080320 4.867820 3.501363 9.181816 23 C 7.831314 10.037025 5.070818 2.586418 9.012318 24 C 6.911228 9.155816 4.228665 3.501534 8.108944 25 C 6.047596 8.245505 2.849232 4.820586 7.316603 26 C 3.620660 4.165661 4.409837 11.310037 4.258089 27 C 4.000037 4.543613 5.167236 11.523928 4.469568 28 C 4.962175 4.962519 6.509934 12.848222 5.123894 29 C 5.549466 5.068095 7.178516 13.908210 5.571932 30 C 5.279179 4.722394 6.658334 13.739687 5.397777 31 C 4.365641 4.258240 5.336284 12.502782 4.761139 32 H 2.094545 2.144705 6.883427 10.892624 1.077444 33 H 3.224353 2.147027 6.088862 12.467559 3.140560 34 H 3.498018 5.418119 1.960796 8.143182 4.745421 35 H 5.063226 5.866528 3.314886 10.914363 6.005709 36 H 7.351609 8.954606 3.340567 7.705719 8.582429 37 H 7.625935 9.512541 4.075951 5.620156 8.859060 38 H 8.842392 10.900112 5.825733 3.483232 10.019406 39 H 7.088701 9.347352 4.861776 3.484065 8.221118 40 H 5.504989 7.690674 2.492034 5.631934 6.768372 41 H 3.954060 4.919485 4.919185 10.748856 4.542414 42 H 6.460803 5.753898 8.246987 14.916041 6.337661 43 H 6.034448 5.190962 7.413508 14.629555 6.056168 44 H 3.283841 3.899638 3.763587 10.633567 4.107116 45 H 2.618750 4.195403 2.695810 8.930752 3.814718 46 H 5.622642 7.074977 2.924569 9.531913 6.711242 47 H 6.651829 7.841351 3.442844 10.486464 7.718128 48 H 5.879560 6.795511 4.132766 11.228113 6.760844 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439420 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866891 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892119 2.503783 1.499654 2.477765 17 C 7.054110 4.644528 4.772172 3.903883 4.682902 18 C 6.703049 4.263539 4.238302 3.656493 4.325977 19 C 10.730353 8.835831 8.880965 8.881364 9.192110 20 C 7.544471 5.242688 5.249704 4.912689 5.438161 21 C 8.531553 6.310140 6.508847 6.131030 6.725062 22 C 9.485630 7.381236 7.567785 7.321300 7.829370 23 C 9.564014 7.548551 7.584866 7.508277 7.869313 24 C 8.698250 6.686584 6.541158 6.558199 6.809104 25 C 7.652448 5.486423 5.286972 5.200037 5.508908 26 C 3.289883 2.527691 1.516852 2.516200 3.004240 27 C 4.023257 3.635921 2.525856 3.555029 3.567908 28 C 4.603722 4.771060 3.793516 4.696174 4.572019 29 C 4.615150 5.106180 4.334281 5.072600 5.081095 30 C 3.981996 4.383987 3.832053 4.406837 4.702390 31 C 3.266114 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118834 6.635765 7.563472 33 H 1.077242 2.824330 3.702721 4.709136 5.898385 34 H 4.705303 2.636694 1.919509 2.479204 3.009007 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918666 5.584704 5.821909 4.936883 5.688584 37 H 8.707956 6.489824 6.815566 6.306846 7.009024 38 H 10.312027 8.254080 8.534782 8.253633 8.805203 39 H 9.001525 7.130699 6.869692 7.025290 7.144925 40 H 7.109832 4.979575 4.552100 4.566369 4.737705 41 H 4.532031 3.894882 2.722456 3.780313 3.654164 42 H 5.438536 6.153184 5.413634 6.115879 6.037335 43 H 4.437173 5.042144 4.676266 5.095442 5.453624 44 H 2.639068 1.086283 2.183298 2.663832 4.134528 45 H 3.272354 1.087347 2.157234 2.846545 4.213213 46 H 6.183934 4.175126 2.772161 2.157894 1.088367 47 H 6.752510 4.686126 3.498494 2.163429 1.088348 48 H 5.818472 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938378 3.753457 2.446515 2.417699 25 C 4.140566 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722686 10.257945 6.734673 27 C 4.828071 7.187818 6.530107 10.533948 7.362841 28 C 6.071540 8.466841 7.874730 11.876795 8.739044 29 C 6.522948 8.911682 8.507783 12.898492 9.517751 30 C 5.829227 8.135195 7.910536 12.682031 9.047038 31 C 4.500166 6.782133 6.560226 11.426212 7.714656 32 H 7.059447 8.501890 7.733271 10.105414 8.039370 33 H 5.474017 7.182312 7.017443 11.440193 8.010620 34 H 2.469944 4.213723 3.203075 7.088032 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825399 2.718418 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876080 4.619404 2.667717 3.397234 40 H 3.756367 4.032714 2.677065 4.580232 2.144417 41 H 4.847866 7.102466 6.268456 9.800977 6.920217 42 H 7.580137 9.971444 9.579788 13.920793 10.586200 43 H 6.474692 8.684829 8.601674 13.554867 9.808989 44 H 3.044560 4.662512 4.599563 9.535252 5.743970 45 H 2.631893 3.929956 3.455316 7.854237 4.314606 46 H 2.745155 4.782298 4.140391 8.473090 5.014327 47 H 2.699077 4.526474 4.395801 9.382325 5.560902 48 H 3.427888 5.713596 5.374938 10.150515 6.475018 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015490 9.053777 8.999349 7.884736 6.674164 27 C 8.706501 9.618781 9.369054 8.138627 7.046380 28 C 10.083492 11.000260 10.732582 9.483809 8.412464 29 C 10.820355 11.833870 11.693962 10.504737 9.356101 30 C 10.279672 11.387049 11.407485 10.316228 9.085443 31 C 8.923704 10.050475 10.126343 9.084734 7.825792 32 H 8.967010 9.530716 9.244694 8.346270 7.705387 33 H 8.978127 10.028448 10.214558 9.380179 8.252429 34 H 5.148997 6.027412 5.843900 4.703092 3.517498 35 H 6.802509 8.064229 8.377823 7.511468 6.139643 36 H 2.909790 4.235112 5.267327 5.289119 4.294379 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286203 9.086829 8.704981 7.418136 6.423308 42 H 11.894909 12.899762 12.734083 11.525450 10.396535 43 H 10.990615 12.148201 12.253394 11.212091 9.951471 44 H 6.708054 7.877742 8.206534 7.445307 6.197483 45 H 5.310719 6.356155 6.568094 5.796518 4.630765 46 H 6.362602 7.338366 7.212596 6.061773 4.842063 47 H 6.749157 7.894662 8.044832 7.085334 5.784748 48 H 7.780637 8.868280 8.852725 7.736747 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138047 5.137020 5.711935 6.258459 6.254070 33 H 3.394586 4.308518 4.738265 4.449499 3.558668 34 H 3.181728 3.591587 4.973236 5.854998 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234978 8.256501 9.528795 9.938564 9.113647 37 H 8.326330 9.154220 10.513590 11.135854 10.472981 38 H 10.034446 10.646279 12.028670 12.830225 12.335266 39 H 8.100626 8.172251 9.469104 10.584160 10.535699 40 H 5.845257 6.097185 7.445386 8.444301 8.269850 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197836 5.176409 5.237200 4.263605 45 H 3.443741 4.433333 5.668831 6.124743 5.451744 46 H 3.360043 3.611667 4.716544 5.485217 5.324335 47 H 3.995923 4.610997 5.522543 5.912964 5.448126 48 H 2.664141 3.038842 3.795237 4.214879 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716744 0.000000 33 H 2.932512 4.152789 0.000000 34 H 4.416178 5.389057 5.246788 0.000000 35 H 2.804369 7.004383 4.399138 3.488490 0.000000 36 H 7.763774 9.349366 8.016273 5.250112 5.199815 37 H 9.098916 9.416081 9.050794 5.696602 6.828912 38 H 10.984140 10.352250 10.832858 7.057453 8.936650 39 H 9.376976 8.350256 9.752612 4.963628 8.038003 40 H 7.066958 7.169754 7.724467 2.690527 5.584987 41 H 3.358331 5.064371 5.007876 3.154415 4.414022 42 H 3.376739 6.941943 5.223278 6.904350 5.947250 43 H 2.129389 6.932717 3.785511 6.532424 4.530593 44 H 2.972099 5.153431 2.541036 3.533789 2.451126 45 H 4.130979 4.682542 3.704992 2.395658 3.255612 46 H 4.353292 7.438530 6.392362 2.552603 3.054035 47 H 4.500943 8.579561 6.691690 3.836879 2.508507 48 H 3.199556 7.594925 5.775273 3.652350 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263489 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768860 4.285824 4.942320 2.465972 0.000000 41 H 8.175720 8.844684 10.138024 7.347795 5.422109 42 H 10.993770 12.213855 13.900890 11.566155 9.465814 43 H 9.610530 11.099371 13.062746 11.485308 9.182120 44 H 5.522498 6.719709 8.685233 7.982808 5.776889 45 H 4.826546 5.503541 7.206808 6.318192 4.271957 46 H 5.799921 6.801973 8.358382 6.287420 3.970986 47 H 5.429655 6.936466 8.818258 7.500025 5.133410 48 H 6.718191 8.072325 9.856940 7.990546 5.625192 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181626 6.118493 1.767061 0.000000 46 H 3.371373 6.436871 6.187919 4.651681 4.332073 47 H 4.720075 6.816392 6.074731 4.766621 4.906486 48 H 3.315712 5.103959 4.705250 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629955164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231430360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2577 502. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000097 0.000005772 0.000002271 2 9 0.000002926 0.000004326 0.000002042 3 9 -0.000002823 -0.000002483 -0.000001290 4 8 -0.000001038 -0.000001333 -0.000000693 5 7 0.000004927 -0.000001237 0.000000219 6 7 0.000004641 -0.000003828 -0.000001105 7 7 0.000007553 -0.000003088 -0.000000211 8 7 -0.000001491 0.000001312 0.000000268 9 7 -0.000003691 -0.000007484 -0.000003388 10 6 0.000006294 -0.000004788 -0.000001067 11 6 0.000006480 -0.000001058 0.000000291 12 6 0.000003232 0.000000645 0.000000621 13 6 0.000000197 0.000000659 0.000000324 14 6 -0.000001151 0.000003293 0.000001118 15 6 -0.000004144 0.000003428 0.000000851 16 6 -0.000000855 0.000003157 0.000001201 17 6 -0.000000358 0.000004083 0.000001530 18 6 -0.000001060 0.000001809 0.000000512 19 6 -0.000003205 -0.000005996 -0.000002650 20 6 -0.000001609 -0.000000253 -0.000000249 21 6 -0.000000910 -0.000000005 -0.000000094 22 6 -0.000001417 -0.000001877 -0.000000894 23 6 -0.000002630 -0.000004039 -0.000001908 24 6 -0.000003455 -0.000004251 -0.000002043 25 6 -0.000002929 -0.000002359 -0.000001303 26 6 0.000000210 0.000000834 0.000000373 27 6 -0.000001267 -0.000000915 -0.000000518 28 6 -0.000001345 -0.000000825 -0.000000430 29 6 -0.000000095 0.000001019 0.000000357 30 6 0.000001346 0.000002789 0.000001210 31 6 0.000001364 0.000002737 0.000001219 32 1 0.000006683 -0.000006802 -0.000001853 33 1 0.000006918 0.000000933 0.000001170 34 1 -0.000001350 -0.000001221 -0.000000585 35 1 -0.000000133 0.000004833 0.000001849 36 1 0.000000137 0.000004959 0.000001935 37 1 0.000000190 0.000001590 0.000000647 38 1 -0.000000784 -0.000001705 -0.000000722 39 1 -0.000004486 -0.000005893 -0.000002827 40 1 -0.000003553 -0.000002539 -0.000001403 41 1 -0.000002365 -0.000002305 -0.000001189 42 1 -0.000000215 0.000001039 0.000000360 43 1 0.000002448 0.000004185 0.000001925 44 1 0.000004067 0.000002383 0.000001393 45 1 0.000003170 0.000000071 0.000000423 46 1 -0.000005120 0.000001779 0.000000088 47 1 -0.000005078 0.000005106 0.000001377 48 1 -0.000004322 0.000003544 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007553 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000036 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= 4.82D-11 DEPred=-2.27D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.45172167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221173D-03 Skip linear search -- no minimum in search direction. 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 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14625 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 -0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 0.00000 0.00000 0.00000 0.00000 0.08215 D14 -1.34689 0.00000 0.00000 0.00002 0.00002 -1.34687 D15 2.79769 0.00000 0.00000 0.00002 0.00002 2.79771 D16 0.75075 0.00000 0.00000 0.00002 0.00002 0.75077 D17 1.70846 0.00000 0.00000 0.00002 0.00002 1.70848 D18 -0.43014 0.00000 0.00000 0.00002 0.00002 -0.43012 D19 -2.47708 0.00000 0.00000 0.00002 0.00002 -2.47706 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13499 -0.00000 0.00000 -0.00000 -0.00000 -3.13499 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D26 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D27 -3.13867 0.00000 0.00000 0.00001 0.00001 -3.13866 D28 0.01064 0.00000 0.00000 0.00000 0.00000 0.01064 D29 -3.13833 0.00000 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0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.753351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902637 8.103272 6.707128 2 9 0 -1.697540 11.031077 3.033329 3 9 0 2.321365 9.169075 -0.074004 4 8 0 1.177217 8.315195 4.492720 5 7 0 1.079595 11.286779 4.980640 6 7 0 2.365607 11.070310 5.324549 7 7 0 2.158131 13.025395 4.211694 8 7 0 -0.480597 7.326326 6.511785 9 7 0 3.577266 4.015174 12.028422 10 6 0 2.968223 12.140226 4.843166 11 6 0 0.976825 12.448664 4.315895 12 6 0 0.046935 10.313844 5.240964 13 6 0 0.063462 9.133604 4.239662 14 6 0 -1.258230 8.319403 4.395989 15 6 0 -1.262768 7.089755 3.487163 16 6 0 -1.428027 7.895492 5.824426 17 6 0 -2.170559 7.374852 8.072370 18 6 0 -0.877253 7.027809 7.795488 19 6 0 2.820841 4.525243 11.312942 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209563 6.270281 10.078503 22 6 0 0.686215 5.659416 10.933962 23 6 0 1.889850 5.153208 10.432469 24 6 0 2.181561 5.265183 9.070344 25 6 0 1.275848 5.875792 8.223211 26 6 0 0.192923 9.629565 2.812041 27 6 0 1.221431 9.171281 1.995194 28 6 0 1.317934 9.627575 0.693812 29 6 0 0.424514 10.533192 0.153492 30 6 0 -0.603796 11.000372 0.960245 31 6 0 -0.697582 10.542479 2.259120 32 1 0 4.028992 12.289525 4.958778 33 1 0 0.036852 12.824725 3.947821 34 1 0 0.991239 7.853606 5.328399 35 1 0 -2.085157 8.975315 4.125431 36 1 0 -2.727375 7.232256 8.982113 37 1 0 -1.127929 6.671699 10.482406 38 1 0 0.464192 5.577234 11.987847 39 1 0 3.110995 4.872948 8.683944 40 1 0 1.495164 5.957244 7.169215 41 1 0 1.937573 8.464191 2.381877 42 1 0 0.535068 10.864585 -0.868050 43 1 0 -1.328198 11.713698 0.596331 44 1 0 -0.907530 10.831558 5.209668 45 1 0 0.199275 9.921138 6.243409 46 1 0 -0.412471 6.452168 3.721727 47 1 0 -2.178398 6.518457 3.627672 48 1 0 -1.197908 7.387589 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849856 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646905 4.215455 4.784679 0.000000 5 N 5.382719 3.401453 5.619260 3.012957 0.000000 6 N 6.202358 4.664804 5.723725 3.113659 1.348688 7 N 7.487715 4.498005 5.767586 4.819456 2.185704 8 N 2.551095 5.225494 7.390488 2.793355 4.523693 9 N 9.328336 12.568141 13.213958 9.002067 10.430044 10 C 7.364670 5.125921 5.781412 4.238087 2.077062 11 C 6.296877 3.287363 5.642224 4.142100 1.342544 12 C 3.966894 2.903664 5.893420 2.414955 1.442483 13 C 3.993460 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752941 3.991116 5.463652 2.909703 5.033106 16 C 1.731130 4.206513 7.104324 2.955822 4.301276 17 C 1.711847 6.243690 9.474176 4.990565 5.951930 18 C 2.538372 6.275125 8.760427 4.097131 5.467308 19 C 8.171537 11.458343 12.307607 7.973748 9.425940 20 C 3.975418 7.546993 9.488118 4.770625 6.242809 21 C 4.688142 8.632134 10.857347 6.107848 7.267420 22 C 6.059573 9.846677 11.669050 6.984543 8.201464 23 C 6.748998 10.107719 11.256081 6.766581 8.246190 24 C 6.283996 9.205352 9.943792 5.591593 7.362040 25 C 4.971913 7.896383 8.987913 4.458360 6.311225 26 C 5.204207 2.363694 3.615463 2.349699 2.869733 27 C 6.352236 3.613441 2.343382 2.640544 3.661740 28 C 7.503113 4.066477 1.344111 4.021673 4.602897 29 C 7.741098 3.611712 2.347469 4.931022 4.929340 30 C 6.834071 2.344119 3.602761 4.781272 4.367998 31 C 5.531436 1.355745 4.055088 3.669419 3.334519 32 H 8.284258 6.171240 6.162961 4.913769 3.115271 33 H 6.208583 2.657365 5.895579 4.683291 2.125866 34 H 4.138297 4.753230 5.717136 0.972631 3.451872 35 H 2.844977 2.359892 6.090175 3.348693 4.011223 36 H 2.442323 7.132996 10.547715 6.047582 6.851567 37 H 4.410409 8.649704 11.382982 6.625037 7.512759 38 H 6.752954 10.705180 12.721582 8.011352 9.059723 39 H 7.106797 9.642303 9.786821 5.758031 7.679731 40 H 4.915243 7.283041 7.966347 3.581151 5.776375 41 H 6.501207 4.497481 2.583701 2.248555 3.931501 42 H 8.765044 4.498112 2.587686 5.970729 5.889137 43 H 7.270205 2.557605 4.499306 5.745326 5.020149 44 H 3.696807 2.323871 6.411459 3.345485 2.051426 45 H 3.625126 3.890307 6.706606 2.569112 2.057796 46 H 4.223706 4.805382 5.409530 2.567568 5.213885 47 H 3.538250 4.576921 6.401253 3.903425 5.931437 48 H 4.648437 3.724792 4.678699 3.272052 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688251 0.000000 9 N 9.807394 12.012463 7.606790 0.000000 10 C 1.318938 1.355924 6.152421 10.863485 0.000000 11 C 2.201354 1.318697 5.760587 11.720457 2.082982 12 C 2.440383 3.587346 3.289155 9.909897 3.468117 13 C 3.198075 4.419781 2.953777 9.960418 4.223936 14 C 4.643480 5.818235 2.463231 10.008119 5.715030 15 C 5.690862 6.889073 3.133064 10.287471 6.726611 16 C 4.972022 6.463540 1.301551 8.865629 6.189318 17 C 6.464034 8.097594 2.300816 7.744370 7.716452 18 C 5.741385 7.617623 1.376351 6.843715 7.045616 19 C 8.882904 11.095923 6.465034 1.159422 9.993382 20 C 6.221082 8.289310 2.455748 5.377766 7.516405 21 C 7.229928 9.255106 3.729634 4.819519 8.483120 22 C 7.972681 10.080332 4.867822 3.501363 9.181844 23 C 7.831301 10.036999 5.070820 2.586418 9.012304 24 C 6.911176 9.155759 4.228666 3.501534 8.108889 25 C 6.047548 8.245455 2.849232 4.820586 7.316555 26 C 3.620636 4.165662 4.409835 11.310033 4.258073 27 C 4.000007 4.543619 5.167238 11.523934 4.469549 28 C 4.962140 4.962520 6.509937 12.848230 5.123867 29 C 5.549430 5.068088 7.178517 13.908212 5.571900 30 C 5.279147 4.722380 6.658332 13.739680 5.397746 31 C 4.365615 4.258229 5.336280 12.502771 4.761115 32 H 2.094545 2.144705 6.883427 10.892603 1.077444 33 H 3.224353 2.147027 6.088847 12.467511 3.140560 34 H 3.498012 5.418124 1.960798 8.143181 4.745422 35 H 5.063220 5.866523 3.314885 10.914362 6.005703 36 H 7.351660 8.954638 3.340567 7.705720 8.582476 37 H 7.626012 9.512596 4.075955 5.620156 8.859135 38 H 8.842443 10.900142 5.825736 3.483232 10.019456 39 H 7.088613 9.347265 4.861776 3.484066 8.221027 40 H 5.504899 7.690593 2.492033 5.631934 6.768285 41 H 3.954035 4.919498 4.919189 10.748868 4.542402 42 H 6.460765 5.753889 8.246988 14.916045 6.337626 43 H 6.034417 5.190943 7.413505 14.629544 6.056135 44 H 3.283844 3.899635 3.763567 10.633527 4.107116 45 H 2.618758 4.195402 2.695794 8.930711 3.814722 46 H 5.622632 7.074983 2.924588 9.531952 6.711239 47 H 6.651822 7.841353 3.442860 10.486500 7.718123 48 H 5.879545 6.795512 4.132778 11.228144 6.760834 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439428 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866897 3.896908 2.549992 1.529058 0.000000 16 C 5.365665 2.892122 2.503785 1.499654 2.477765 17 C 7.054127 4.644547 4.772181 3.903882 4.682893 18 C 6.703048 4.263537 4.238304 3.656495 4.325982 19 C 10.730315 8.835801 8.880958 8.881369 9.192137 20 C 7.544457 5.242674 5.249702 4.912691 5.438175 21 C 8.531564 6.310149 6.508857 6.131033 6.725068 22 C 9.485629 7.381234 7.567791 7.321304 7.829382 23 C 9.563983 7.548525 7.584860 7.508281 7.869338 24 C 8.698194 6.686536 6.541140 6.558202 6.809138 25 C 7.652397 5.486377 5.286954 5.200040 5.508940 26 C 3.289893 2.527690 1.516852 2.516199 3.004240 27 C 4.023273 3.635920 2.525856 3.555029 3.567908 28 C 4.603735 4.771058 3.793516 4.696174 4.572020 29 C 4.615158 5.106178 4.334281 5.072600 5.081097 30 C 3.981996 4.383985 3.832053 4.406837 4.702392 31 C 3.266115 3.081878 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118827 6.635760 7.563463 33 H 1.077242 2.824330 3.702736 4.709142 5.898398 34 H 4.705308 2.636688 1.919508 2.479207 3.009014 35 H 4.634239 2.753524 2.157469 1.089601 2.153844 36 H 7.918687 5.584727 5.821919 4.936882 5.688572 37 H 8.707995 6.489857 6.815588 6.306851 7.009020 38 H 10.312041 8.254090 8.534795 8.253637 8.805210 39 H 9.001445 7.130633 6.869664 7.025293 7.144968 40 H 7.109757 4.979506 4.552067 4.566372 4.737749 41 H 4.532050 3.894882 2.722456 3.780313 3.654164 42 H 5.438542 6.153181 5.413634 6.115879 6.037337 43 H 4.437168 5.042142 4.676266 5.095443 5.453627 44 H 2.639064 1.086283 2.183297 2.663829 4.134526 45 H 3.272351 1.087347 2.157234 2.846549 4.213217 46 H 6.183942 4.175126 2.772159 2.157894 1.088367 47 H 6.752513 4.686126 3.498494 2.163429 1.088348 48 H 5.818479 4.236239 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191998 5.722688 10.257942 6.734673 27 C 4.828072 7.187824 6.530112 10.533955 7.362847 28 C 6.071542 8.466845 7.874734 11.876803 8.739050 29 C 6.522949 8.911686 8.507786 12.898495 9.517754 30 C 5.829227 8.135199 7.910536 12.682025 9.047037 31 C 4.500167 6.782139 6.560226 11.426203 7.714652 32 H 7.059456 8.501934 7.733293 10.105399 8.039382 33 H 5.474017 7.182318 7.017433 11.440149 8.010598 34 H 2.469949 4.213733 3.203082 7.088032 3.802409 35 H 2.117645 4.259942 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718413 2.721980 4.570542 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396648 39 H 6.157543 5.876083 4.619404 2.667718 3.397234 40 H 3.756368 4.032719 2.677067 4.580232 2.144418 41 H 4.847868 7.102472 6.268462 9.800989 6.920227 42 H 7.580138 9.971448 9.579791 13.920797 10.586203 43 H 6.474692 8.684833 8.601673 13.554857 9.808986 44 H 3.044557 4.662523 4.599553 9.535214 5.743949 45 H 2.631901 3.929985 3.455317 7.854200 4.314590 46 H 2.745156 4.782292 4.140400 8.473127 5.014348 47 H 2.699075 4.526457 4.395805 9.382359 5.560918 48 H 3.427887 5.713588 5.374944 10.150543 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015501 9.053785 8.999347 7.884724 6.674151 27 C 8.706516 9.618796 9.369060 8.138623 7.046375 28 C 10.083507 11.000275 10.732590 9.483808 8.412461 29 C 10.820366 11.833881 11.693964 10.504731 9.356095 30 C 10.279679 11.387053 11.407480 10.316216 9.085431 31 C 8.923710 10.050477 10.126336 9.084717 7.825776 32 H 8.967063 9.530757 9.244687 8.346218 7.705341 33 H 8.978124 10.028435 10.214520 9.380122 8.252378 34 H 5.149013 6.027425 5.843901 4.703079 3.517483 35 H 6.802509 8.064229 8.377822 7.511466 6.139641 36 H 2.909785 4.235109 5.267328 5.289123 4.294383 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286222 9.086849 8.704993 7.418138 6.423306 42 H 11.894920 12.899773 12.734087 11.525446 10.396530 43 H 10.990620 12.148202 12.253386 11.212076 9.951457 44 H 6.708052 7.877730 8.206500 7.445256 6.197435 45 H 5.310730 6.356153 6.568061 5.796459 4.630707 46 H 6.362614 7.338386 7.212630 6.061818 4.842105 47 H 6.749157 7.894671 8.044861 7.085380 5.784791 48 H 7.780644 8.868293 8.852750 7.736781 6.467237 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138024 5.136991 5.711895 6.258414 6.254031 33 H 3.394614 4.308554 4.738303 4.449533 3.558694 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234986 8.256508 9.528800 9.938568 9.113652 37 H 8.326350 9.154243 10.513611 11.135873 10.472997 38 H 10.034460 10.646299 12.028689 12.830240 12.335275 39 H 8.100605 8.172239 9.469095 10.584147 10.535678 40 H 5.845232 6.097167 7.445374 8.444286 8.269829 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899034 4.197838 5.176411 5.237202 4.263607 45 H 3.443740 4.433331 5.668828 6.124740 5.451742 46 H 3.360042 3.611665 4.716544 5.485217 5.324336 47 H 3.995924 4.610997 5.522544 5.912967 5.448129 48 H 2.664142 3.038843 3.795239 4.214882 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716714 0.000000 33 H 2.932534 4.152789 0.000000 34 H 4.416178 5.389056 5.246796 0.000000 35 H 2.804369 7.004375 4.399140 3.488492 0.000000 36 H 7.763780 9.349422 8.016281 5.250124 5.199813 37 H 9.098932 9.416170 9.050814 5.696627 6.828913 38 H 10.984148 10.352316 10.832855 7.057471 8.936650 39 H 9.376951 8.350161 9.752537 4.963605 8.038000 40 H 7.066933 7.169665 7.724400 2.690489 5.584986 41 H 3.358331 5.064349 5.007912 3.154418 4.414021 42 H 3.376739 6.941894 5.223312 6.904351 5.947250 43 H 2.129389 6.932677 3.785529 6.532424 4.530594 44 H 2.972101 5.153432 2.541030 3.533782 2.451125 45 H 4.130978 4.682548 3.704986 2.395650 3.255618 46 H 4.353292 7.438523 6.392378 2.552612 3.054035 47 H 4.500945 8.579554 6.691700 3.836886 2.508507 48 H 3.199558 7.594910 5.775292 3.652358 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263478 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768867 4.285825 4.942320 2.465971 0.000000 41 H 8.175727 8.844710 10.138048 7.347788 5.422095 42 H 10.993774 12.213873 13.900906 11.566145 9.465802 43 H 9.610534 11.099384 13.062752 11.485285 9.182098 44 H 5.522513 6.719729 8.685232 7.982742 5.776824 45 H 4.826579 5.503582 7.206819 6.318113 4.271873 46 H 5.799912 6.801974 8.358396 6.287475 3.971044 47 H 5.429633 6.936450 8.818259 7.500084 5.133472 48 H 6.718180 8.072323 9.856949 7.990588 5.625233 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246667 4.715720 0.000000 45 H 4.478371 7.181623 6.118492 1.767061 0.000000 46 H 3.371371 6.436871 6.187920 4.651678 4.332075 47 H 4.720074 6.816395 6.074735 4.766619 4.906491 48 H 3.315713 5.103962 4.705253 4.427658 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704150 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631547320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233022496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1098 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000142 0.000005784 0.000002244 2 9 0.000002931 0.000004352 0.000002027 3 9 -0.000002797 -0.000002491 -0.000001307 4 8 -0.000001136 -0.000001391 -0.000000635 5 7 0.000004693 -0.000001346 -0.000000054 6 7 0.000004671 -0.000003711 -0.000000733 7 7 0.000007501 -0.000003171 -0.000000430 8 7 -0.000001458 0.000001274 0.000000372 9 7 -0.000003633 -0.000007574 -0.000003321 10 6 0.000006346 -0.000004769 -0.000001151 11 6 0.000006553 -0.000000869 0.000000521 12 6 0.000003159 0.000000545 0.000000596 13 6 0.000000291 0.000000900 0.000000339 14 6 -0.000001154 0.000003144 0.000001100 15 6 -0.000004088 0.000003424 0.000000826 16 6 -0.000000963 0.000003281 0.000001081 17 6 -0.000000151 0.000004129 0.000001600 18 6 -0.000001147 0.000001689 0.000000587 19 6 -0.000003277 -0.000005896 -0.000002757 20 6 -0.000001667 -0.000000202 -0.000000322 21 6 -0.000000813 -0.000000014 -0.000000112 22 6 -0.000001341 -0.000001881 -0.000000889 23 6 -0.000002752 -0.000003997 -0.000001841 24 6 -0.000003492 -0.000004267 -0.000002074 25 6 -0.000002970 -0.000002388 -0.000001245 26 6 0.000000080 0.000000871 0.000000329 27 6 -0.000001350 -0.000000858 -0.000000474 28 6 -0.000001447 -0.000000729 -0.000000516 29 6 -0.000000091 0.000001000 0.000000410 30 6 0.000001383 0.000002724 0.000001259 31 6 0.000001552 0.000002543 0.000001178 32 1 0.000006678 -0.000006800 -0.000001837 33 1 0.000006977 0.000000861 0.000001175 34 1 -0.000001350 -0.000001181 -0.000000661 35 1 -0.000000112 0.000004812 0.000001866 36 1 0.000000143 0.000004931 0.000001936 37 1 0.000000173 0.000001647 0.000000652 38 1 -0.000000761 -0.000001683 -0.000000781 39 1 -0.000004493 -0.000005928 -0.000002829 40 1 -0.000003568 -0.000002563 -0.000001425 41 1 -0.000002324 -0.000002327 -0.000001164 42 1 -0.000000215 0.000001026 0.000000391 43 1 0.000002426 0.000004200 0.000001907 44 1 0.000004208 0.000002378 0.000001439 45 1 0.000003193 0.000000085 0.000000393 46 1 -0.000005154 0.000001789 0.000000076 47 1 -0.000005085 0.000005112 0.000001381 48 1 -0.000004311 0.000003532 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007574 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000035 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= -1.38D-10 DEPred=-1.75D-11 R= 7.86D+00 Trust test= 7.86D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.26241125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 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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 0.000035 0.000004 NO Predicted change in Energy=-1.671110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902622 8.103306 6.707142 2 9 0 -1.697554 11.031061 3.033308 3 9 0 2.321386 9.169078 -0.073989 4 8 0 1.177222 8.315218 4.492735 5 7 0 1.079574 11.286798 4.980644 6 7 0 2.365579 11.070347 5.324590 7 7 0 2.158115 13.025408 4.211690 8 7 0 -0.480595 7.326322 6.511784 9 7 0 3.577255 4.015119 12.028397 10 6 0 2.968199 12.140258 4.843201 11 6 0 0.976812 12.448669 4.315874 12 6 0 0.046916 10.313859 5.240960 13 6 0 0.063461 9.133614 4.239665 14 6 0 -1.258225 8.319401 4.395990 15 6 0 -1.262746 7.089747 3.487172 16 6 0 -1.428022 7.895498 5.824429 17 6 0 -2.170543 7.374885 8.072383 18 6 0 -0.877245 7.027820 7.795492 19 6 0 2.820834 4.525201 11.312922 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209535 6.270318 10.078510 22 6 0 0.686239 5.659439 10.933963 23 6 0 1.889847 5.153181 10.432455 24 6 0 2.181535 5.265120 9.070322 25 6 0 1.275826 5.875743 8.223195 26 6 0 0.192924 9.629567 2.812041 27 6 0 1.221441 9.171287 1.995203 28 6 0 1.317946 9.627573 0.693818 29 6 0 0.424519 10.533176 0.153486 30 6 0 -0.603799 11.000352 0.960231 31 6 0 -0.697587 10.542467 2.259108 32 1 0 4.028963 12.289567 4.958837 33 1 0 0.036844 12.824715 3.947770 34 1 0 0.991241 7.853624 5.328410 35 1 0 -2.085157 8.975303 4.125424 36 1 0 -2.727355 7.232302 8.982131 37 1 0 -1.127880 6.671776 10.482422 38 1 0 0.464234 5.577285 11.987853 39 1 0 3.110948 4.872846 8.683912 40 1 0 1.495122 5.957167 7.169193 41 1 0 1.937588 8.464208 2.381895 42 1 0 0.535076 10.864563 -0.868058 43 1 0 -1.328207 11.713667 0.596307 44 1 0 -0.907552 10.831568 5.209652 45 1 0 0.199248 9.921160 6.243409 46 1 0 -0.412445 6.452169 3.721744 47 1 0 -2.178372 6.518442 3.627679 48 1 0 -1.197882 7.387576 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849844 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646895 4.215456 4.784679 0.000000 5 N 5.382686 3.401464 5.619266 3.012952 0.000000 6 N 6.202316 4.664822 5.723761 3.113665 1.348688 7 N 7.487685 4.498020 5.767581 4.819443 2.185705 8 N 2.551095 5.225502 7.390483 2.793355 4.523703 9 N 9.328335 12.568161 13.213941 9.002067 10.430079 10 C 7.364631 5.125941 5.781439 4.238084 2.077062 11 C 6.296852 3.287372 5.642207 4.142084 1.342544 12 C 3.966864 2.903666 5.893422 2.414954 1.442483 13 C 3.993448 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789324 2.437372 3.822639 15 C 3.752959 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104322 2.955820 4.301271 17 C 1.711847 6.243686 9.474172 4.990555 5.951905 18 C 2.538372 6.275129 8.760420 4.097126 5.467304 19 C 8.171536 11.458361 12.307590 7.973747 9.425971 20 C 3.975418 7.547002 9.488109 4.770621 6.242817 21 C 4.688143 8.632134 10.857329 6.107831 7.267401 22 C 6.059574 9.846682 11.669031 6.984530 8.201457 23 C 6.748997 10.107734 11.256066 6.766579 8.246214 24 C 6.283994 9.205376 9.943786 5.591606 7.362092 25 C 4.971910 7.896406 8.987910 4.458374 6.311274 26 C 5.204199 2.363694 3.615463 2.349699 2.869739 27 C 6.352232 3.613440 2.343382 2.640544 3.661744 28 C 7.503110 4.066477 1.344111 4.021673 4.602904 29 C 7.741094 3.611711 2.347469 4.931022 4.929350 30 C 6.834065 2.344118 3.602760 4.781272 4.368011 31 C 5.531427 1.355745 4.055088 3.669419 3.334530 32 H 8.284216 6.171263 6.163004 4.913769 3.115271 33 H 6.208566 2.657362 5.895538 4.683270 2.125865 34 H 4.138286 4.753232 5.717133 0.972631 3.451873 35 H 2.844977 2.359893 6.090175 3.348693 4.011226 36 H 2.442323 7.132991 10.547710 6.047571 6.851536 37 H 4.410412 8.649693 11.382959 6.625010 7.512712 38 H 6.752956 10.705180 12.721558 8.011332 9.059700 39 H 7.106794 9.642335 9.786820 5.758055 7.679809 40 H 4.915238 7.283071 7.966352 3.581186 5.776452 41 H 6.501203 4.497481 2.583701 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889148 43 H 7.270199 2.557605 4.499306 5.745326 5.020163 44 H 3.696782 2.323870 6.411456 3.345485 2.051426 45 H 3.625084 3.890307 6.706610 2.569113 2.057795 46 H 4.223723 4.805383 5.409530 2.567570 5.213884 47 H 3.538280 4.576920 6.401252 3.903426 5.931437 48 H 4.648454 3.724791 4.678697 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850552 6.688258 0.000000 9 N 9.807416 12.012500 7.606788 0.000000 10 C 1.318938 1.355924 6.152424 10.863511 0.000000 11 C 2.201354 1.318696 5.760598 11.720498 2.082982 12 C 2.440382 3.587346 3.289170 9.909930 3.468117 13 C 3.198085 4.419776 2.953781 9.960426 4.223940 14 C 4.643486 5.818234 2.463229 10.008114 5.715033 15 C 5.690872 6.889070 3.133051 10.287442 6.726616 16 C 4.972013 6.463535 1.301552 8.865628 6.189310 17 C 6.463993 8.097570 2.300816 7.744369 7.716415 18 C 5.741366 7.617618 1.376351 6.843714 7.045600 19 C 8.882922 11.095954 6.465032 1.159422 9.993403 20 C 6.221075 8.289317 2.455747 5.377765 7.516400 21 C 7.229885 9.255084 3.729632 4.819519 8.483080 22 C 7.972651 10.080321 4.867820 3.501363 9.181816 23 C 7.831312 10.037024 5.070818 2.586418 9.012317 24 C 6.911226 9.155814 4.228665 3.501534 8.108941 25 C 6.047593 8.245503 2.849232 4.820586 7.316600 26 C 3.620660 4.165661 4.409837 11.310037 4.258090 27 C 4.000037 4.543613 5.167236 11.523927 4.469568 28 C 4.962176 4.962519 6.509934 12.848222 5.123895 29 C 5.549467 5.068096 7.178516 13.908210 5.571933 30 C 5.279180 4.722395 6.658334 13.739686 5.397778 31 C 4.365642 4.258240 5.336284 12.502781 4.761140 32 H 2.094545 2.144705 6.883426 10.892622 1.077444 33 H 3.224353 2.147027 6.088862 12.467559 3.140560 34 H 3.498017 5.418118 1.960796 8.143182 4.745421 35 H 5.063226 5.866528 3.314886 10.914363 6.005709 36 H 7.351610 8.954608 3.340567 7.705719 8.582430 37 H 7.625937 9.512543 4.075951 5.620156 8.859062 38 H 8.842393 10.900114 5.825733 3.483232 10.019407 39 H 7.088698 9.347349 4.861776 3.484065 8.221114 40 H 5.504985 7.690670 2.492033 5.631934 6.768368 41 H 3.954060 4.919485 4.919184 10.748855 4.542414 42 H 6.460803 5.753899 8.246987 14.916040 6.337662 43 H 6.034449 5.190963 7.413508 14.629554 6.056169 44 H 3.283841 3.899638 3.763587 10.633567 4.107116 45 H 2.618750 4.195403 2.695810 8.930752 3.814718 46 H 5.622641 7.074977 2.924570 9.531914 6.711242 47 H 6.651829 7.841351 3.442845 10.486464 7.718128 48 H 5.879560 6.795511 4.132766 11.228114 6.760844 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439420 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866891 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892119 2.503783 1.499654 2.477765 17 C 7.054111 4.644529 4.772172 3.903883 4.682901 18 C 6.703050 4.263539 4.238302 3.656494 4.325977 19 C 10.730352 8.835831 8.880965 8.881364 9.192110 20 C 7.544471 5.242688 5.249704 4.912689 5.438161 21 C 8.531554 6.310141 6.508848 6.131030 6.725062 22 C 9.485631 7.381236 7.567785 7.321300 7.829370 23 C 9.564013 7.548551 7.584866 7.508277 7.869313 24 C 8.698248 6.686583 6.541157 6.558199 6.809105 25 C 7.652446 5.486422 5.286972 5.200037 5.508909 26 C 3.289883 2.527691 1.516852 2.516200 3.004240 27 C 4.023256 3.635921 2.525856 3.555029 3.567907 28 C 4.603721 4.771060 3.793516 4.696174 4.572019 29 C 4.615150 5.106180 4.334281 5.072600 5.081095 30 C 3.981996 4.383987 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118834 6.635765 7.563472 33 H 1.077242 2.824330 3.702721 4.709136 5.898385 34 H 4.705303 2.636694 1.919509 2.479204 3.009007 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918667 5.584706 5.821909 4.936883 5.688583 37 H 8.707958 6.489826 6.815567 6.306847 7.009024 38 H 10.312028 8.254082 8.534783 8.253633 8.805203 39 H 9.001522 7.130697 6.869691 7.025290 7.144926 40 H 7.109830 4.979574 4.552099 4.566369 4.737706 41 H 4.532030 3.894882 2.722456 3.780313 3.654164 42 H 5.438536 6.153184 5.413634 6.115879 6.037335 43 H 4.437174 5.042144 4.676266 5.095442 5.453624 44 H 2.639068 1.086283 2.183298 2.663832 4.134528 45 H 3.272354 1.087347 2.157234 2.846544 4.213213 46 H 6.183934 4.175126 2.772160 2.157894 1.088367 47 H 6.752510 4.686126 3.498494 2.163429 1.088348 48 H 5.818472 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938378 3.753457 2.446515 2.417699 25 C 4.140566 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191992 5.722686 10.257945 6.734673 27 C 4.828070 7.187818 6.530107 10.533948 7.362841 28 C 6.071540 8.466841 7.874730 11.876795 8.739044 29 C 6.522948 8.911682 8.507783 12.898492 9.517751 30 C 5.829227 8.135195 7.910536 12.682031 9.047038 31 C 4.500166 6.782134 6.560226 11.426212 7.714656 32 H 7.059447 8.501891 7.733271 10.105412 8.039369 33 H 5.474017 7.182314 7.017444 11.440192 8.010620 34 H 2.469944 4.213723 3.203075 7.088032 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718418 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876080 4.619404 2.667717 3.397234 40 H 3.756367 4.032714 2.677065 4.580232 2.144417 41 H 4.847866 7.102466 6.268455 9.800976 6.920217 42 H 7.580137 9.971444 9.579788 13.920792 10.586200 43 H 6.474692 8.684830 8.601674 13.554867 9.808989 44 H 3.044561 4.662514 4.599564 9.535252 5.743971 45 H 2.631893 3.929957 3.455317 7.854237 4.314606 46 H 2.745155 4.782298 4.140391 8.473091 5.014328 47 H 2.699077 4.526473 4.395801 9.382326 5.560902 48 H 3.427887 5.713596 5.374938 10.150515 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015491 9.053778 8.999349 7.884736 6.674164 27 C 8.706501 9.618781 9.369054 8.138626 7.046379 28 C 10.083492 11.000260 10.732582 9.483808 8.412463 29 C 10.820355 11.833871 11.693962 10.504737 9.356101 30 C 10.279673 11.387049 11.407485 10.316228 9.085442 31 C 8.923704 10.050475 10.126343 9.084733 7.825792 32 H 8.967011 9.530716 9.244692 8.346267 7.705384 33 H 8.978129 10.028449 10.214558 9.380177 8.252427 34 H 5.148997 6.027413 5.843900 4.703091 3.517497 35 H 6.802509 8.064230 8.377823 7.511467 6.139643 36 H 2.909790 4.235112 5.267327 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086830 8.704981 7.418135 6.423307 42 H 11.894909 12.899762 12.734083 11.525449 10.396534 43 H 10.990616 12.148202 12.253393 11.212091 9.951471 44 H 6.708056 7.877743 8.206534 7.445306 6.197483 45 H 5.310720 6.356156 6.568093 5.796517 4.630764 46 H 6.362602 7.338367 7.212597 6.061774 4.842064 47 H 6.749156 7.894661 8.044832 7.085335 5.784749 48 H 7.780637 8.868280 8.852726 7.736748 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138047 5.137020 5.711936 6.258460 6.254071 33 H 3.394586 4.308518 4.738264 4.449498 3.558668 34 H 3.181728 3.591587 4.973236 5.854998 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234978 8.256501 9.528795 9.938564 9.113647 37 H 8.326331 9.154220 10.513590 11.135855 10.472982 38 H 10.034447 10.646280 12.028670 12.830225 12.335267 39 H 8.100625 8.172250 9.469103 10.584158 10.535698 40 H 5.845256 6.097183 7.445385 8.444300 8.269849 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197836 5.176408 5.237200 4.263605 45 H 3.443741 4.433333 5.668831 6.124743 5.451744 46 H 3.360043 3.611666 4.716544 5.485216 5.324335 47 H 3.995923 4.610997 5.522542 5.912964 5.448125 48 H 2.664141 3.038842 3.795237 4.214879 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716745 0.000000 33 H 2.932512 4.152789 0.000000 34 H 4.416178 5.389057 5.246788 0.000000 35 H 2.804369 7.004383 4.399139 3.488490 0.000000 36 H 7.763774 9.349367 8.016275 5.250112 5.199815 37 H 9.098917 9.416082 9.050797 5.696603 6.828912 38 H 10.984141 10.352251 10.832859 7.057453 8.936650 39 H 9.376975 8.350251 9.752609 4.963627 8.038002 40 H 7.066957 7.169750 7.724465 2.690526 5.584987 41 H 3.358331 5.064371 5.007876 3.154415 4.414022 42 H 3.376739 6.941944 5.223278 6.904350 5.947250 43 H 2.129389 6.932719 3.785511 6.532424 4.530593 44 H 2.972099 5.153431 2.541036 3.533789 2.451127 45 H 4.130979 4.682542 3.704992 2.395658 3.255612 46 H 4.353292 7.438529 6.392362 2.552603 3.054035 47 H 4.500942 8.579561 6.691690 3.836879 2.508507 48 H 3.199556 7.594925 5.775273 3.652350 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263489 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768860 4.285824 4.942320 2.465972 0.000000 41 H 8.175720 8.844684 10.138024 7.347794 5.422108 42 H 10.993770 12.213856 13.900891 11.566154 9.465813 43 H 9.610530 11.099372 13.062747 11.485307 9.182119 44 H 5.522499 6.719711 8.685235 7.982807 5.776888 45 H 4.826547 5.503543 7.206809 6.318190 4.271955 46 H 5.799921 6.801973 8.358382 6.287422 3.970988 47 H 5.429654 6.936465 8.818257 7.500026 5.133412 48 H 6.718190 8.072324 9.856940 7.990547 5.625193 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181626 6.118493 1.767061 0.000000 46 H 3.371372 6.436870 6.187919 4.651681 4.332073 47 H 4.720075 6.816392 6.074731 4.766621 4.906486 48 H 3.315712 5.103959 4.705250 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629861801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231337002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000011 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000099 0.000005776 0.000002266 2 9 0.000002929 0.000004332 0.000002035 3 9 -0.000002821 -0.000002483 -0.000001294 4 8 -0.000001052 -0.000001333 -0.000000672 5 7 0.000004952 -0.000001209 0.000000184 6 7 0.000004674 -0.000003837 -0.000001064 7 7 0.000007506 -0.000003099 -0.000000220 8 7 -0.000001497 0.000001306 0.000000280 9 7 -0.000003694 -0.000007484 -0.000003389 10 6 0.000006292 -0.000004821 -0.000001064 11 6 0.000006465 -0.000001018 0.000000292 12 6 0.000003217 0.000000620 0.000000617 13 6 0.000000223 0.000000668 0.000000321 14 6 -0.000001154 0.000003288 0.000001127 15 6 -0.000004141 0.000003428 0.000000856 16 6 -0.000000867 0.000003153 0.000001194 17 6 -0.000000344 0.000004081 0.000001526 18 6 -0.000001061 0.000001803 0.000000518 19 6 -0.000003191 -0.000006004 -0.000002640 20 6 -0.000001614 -0.000000247 -0.000000248 21 6 -0.000000907 -0.000000005 -0.000000097 22 6 -0.000001426 -0.000001868 -0.000000898 23 6 -0.000002638 -0.000004034 -0.000001913 24 6 -0.000003460 -0.000004250 -0.000002057 25 6 -0.000002921 -0.000002366 -0.000001297 26 6 0.000000212 0.000000841 0.000000363 27 6 -0.000001262 -0.000000917 -0.000000520 28 6 -0.000001345 -0.000000831 -0.000000418 29 6 -0.000000097 0.000001026 0.000000350 30 6 0.000001345 0.000002788 0.000001213 31 6 0.000001360 0.000002737 0.000001220 32 1 0.000006688 -0.000006800 -0.000001852 33 1 0.000006928 0.000000922 0.000001171 34 1 -0.000001345 -0.000001215 -0.000000594 35 1 -0.000000137 0.000004833 0.000001850 36 1 0.000000139 0.000004959 0.000001938 37 1 0.000000190 0.000001594 0.000000648 38 1 -0.000000784 -0.000001704 -0.000000720 39 1 -0.000004487 -0.000005894 -0.000002827 40 1 -0.000003553 -0.000002541 -0.000001402 41 1 -0.000002369 -0.000002300 -0.000001193 42 1 -0.000000216 0.000001039 0.000000358 43 1 0.000002447 0.000004185 0.000001925 44 1 0.000004067 0.000002377 0.000001392 45 1 0.000003175 0.000000075 0.000000424 46 1 -0.000005123 0.000001781 0.000000087 47 1 -0.000005079 0.000005105 0.000001376 48 1 -0.000004322 0.000003544 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007506 RMS 0.000002833 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 0.000000033 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= 1.06D-10 DEPred=-1.67D-11 R=-6.34D+00 Trust test=-6.34D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.81459993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 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-0.00905 D103 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000033 0.000004 NO Predicted change in Energy=-1.432536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902636 8.103274 6.707129 2 9 0 -1.697540 11.031075 3.033327 3 9 0 2.321366 9.169076 -0.074003 4 8 0 1.177217 8.315196 4.492721 5 7 0 1.079594 11.286780 4.980641 6 7 0 2.365605 11.070313 5.324552 7 7 0 2.158130 13.025396 4.211694 8 7 0 -0.480596 7.326325 6.511785 9 7 0 3.577265 4.015170 12.028420 10 6 0 2.968221 12.140229 4.843168 11 6 0 0.976824 12.448664 4.315893 12 6 0 0.046934 10.313845 5.240964 13 6 0 0.063462 9.133604 4.239662 14 6 0 -1.258230 8.319403 4.395989 15 6 0 -1.262766 7.089754 3.487164 16 6 0 -1.428026 7.895492 5.824426 17 6 0 -2.170557 7.374854 8.072371 18 6 0 -0.877252 7.027809 7.795489 19 6 0 2.820841 4.525240 11.312941 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209561 6.270284 10.078504 22 6 0 0.686217 5.659418 10.933963 23 6 0 1.889850 5.153206 10.432468 24 6 0 2.181559 5.265178 9.070342 25 6 0 1.275847 5.875788 8.223209 26 6 0 0.192923 9.629565 2.812041 27 6 0 1.221432 9.171281 1.995195 28 6 0 1.317935 9.627575 0.693812 29 6 0 0.424514 10.533191 0.153491 30 6 0 -0.603796 11.000371 0.960245 31 6 0 -0.697582 10.542478 2.259119 32 1 0 4.028989 12.289528 4.958782 33 1 0 0.036851 12.824725 3.947819 34 1 0 0.991240 7.853608 5.328400 35 1 0 -2.085157 8.975314 4.125430 36 1 0 -2.727374 7.232260 8.982114 37 1 0 -1.127925 6.671706 10.482407 38 1 0 0.464195 5.577238 11.987847 39 1 0 3.110991 4.872940 8.683942 40 1 0 1.495160 5.957237 7.169213 41 1 0 1.937574 8.464192 2.381878 42 1 0 0.535069 10.864584 -0.868051 43 1 0 -1.328198 11.713696 0.596329 44 1 0 -0.907532 10.831558 5.209667 45 1 0 0.199274 9.921139 6.243409 46 1 0 -0.412469 6.452168 3.721728 47 1 0 -2.178396 6.518456 3.627673 48 1 0 -1.197906 7.387588 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849855 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646904 4.215455 4.784679 0.000000 5 N 5.382716 3.401454 5.619261 3.012957 0.000000 6 N 6.202355 4.664805 5.723727 3.113659 1.348688 7 N 7.487712 4.498006 5.767586 4.819456 2.185704 8 N 2.551095 5.225494 7.390488 2.793355 4.523694 9 N 9.328336 12.568142 13.213957 9.002067 10.430047 10 C 7.364667 5.125922 5.781414 4.238087 2.077062 11 C 6.296875 3.287363 5.642223 4.142099 1.342544 12 C 3.966892 2.903665 5.893421 2.414954 1.442483 13 C 3.993459 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752942 3.991116 5.463652 2.909703 5.033106 16 C 1.731130 4.206513 7.104324 2.955822 4.301276 17 C 1.711847 6.243690 9.474176 4.990564 5.951928 18 C 2.538372 6.275125 8.760426 4.097131 5.467307 19 C 8.171537 11.458344 12.307606 7.973748 9.425943 20 C 3.975418 7.546993 9.488118 4.770624 6.242809 21 C 4.688142 8.632133 10.857346 6.107846 7.267418 22 C 6.059573 9.846677 11.669049 6.984542 8.201463 23 C 6.748998 10.107720 11.256080 6.766581 8.246191 24 C 6.283996 9.205354 9.943792 5.591594 7.362044 25 C 4.971912 7.896385 8.987913 4.458361 6.311229 26 C 5.204206 2.363694 3.615463 2.349699 2.869734 27 C 6.352236 3.613441 2.343382 2.640544 3.661740 28 C 7.503113 4.066477 1.344111 4.021673 4.602898 29 C 7.741098 3.611712 2.347469 4.931022 4.929340 30 C 6.834070 2.344119 3.602761 4.781272 4.367999 31 C 5.531435 1.355745 4.055088 3.669419 3.334520 32 H 8.284255 6.171242 6.162964 4.913769 3.115271 33 H 6.208581 2.657364 5.895577 4.683290 2.125866 34 H 4.138296 4.753230 5.717136 0.972631 3.451872 35 H 2.844977 2.359892 6.090175 3.348693 4.011223 36 H 2.442323 7.132995 10.547715 6.047581 6.851564 37 H 4.410409 8.649702 11.382981 6.625034 7.512755 38 H 6.752955 10.705179 12.721580 8.011350 9.059720 39 H 7.106797 9.642305 9.786822 5.758033 7.679738 40 H 4.915242 7.283043 7.966348 3.581154 5.776381 41 H 6.501207 4.497481 2.583701 2.248555 3.931501 42 H 8.765044 4.498112 2.587686 5.970729 5.889138 43 H 7.270205 2.557605 4.499306 5.745326 5.020150 44 H 3.696805 2.323871 6.411458 3.345485 2.051426 45 H 3.625123 3.890307 6.706607 2.569112 2.057796 46 H 4.223708 4.805383 5.409530 2.567568 5.213885 47 H 3.538252 4.576921 6.401253 3.903425 5.931437 48 H 4.648438 3.724792 4.678699 3.272052 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688251 0.000000 9 N 9.807395 12.012466 7.606790 0.000000 10 C 1.318938 1.355924 6.152422 10.863487 0.000000 11 C 2.201354 1.318697 5.760588 11.720460 2.082982 12 C 2.440383 3.587346 3.289156 9.909900 3.468117 13 C 3.198075 4.419780 2.953777 9.960418 4.223936 14 C 4.643481 5.818234 2.463231 10.008118 5.715030 15 C 5.690863 6.889073 3.133063 10.287469 6.726611 16 C 4.972022 6.463539 1.301552 8.865629 6.189317 17 C 6.464031 8.097591 2.300816 7.744370 7.716449 18 C 5.741383 7.617623 1.376351 6.843714 7.045615 19 C 8.882906 11.095925 6.465034 1.159422 9.993384 20 C 6.221082 8.289311 2.455748 5.377766 7.516405 21 C 7.229924 9.255104 3.729634 4.819519 8.483117 22 C 7.972679 10.080330 4.867822 3.501363 9.181842 23 C 7.831302 10.037001 5.070820 2.586418 9.012305 24 C 6.911180 9.155764 4.228666 3.501534 8.108894 25 C 6.047551 8.245458 2.849233 4.820586 7.316559 26 C 3.620637 4.165661 4.409835 11.310033 4.258074 27 C 4.000009 4.543619 5.167238 11.523934 4.469550 28 C 4.962142 4.962520 6.509936 12.848230 5.123869 29 C 5.549433 5.068088 7.178517 13.908212 5.571902 30 C 5.279149 4.722381 6.658332 13.739680 5.397748 31 C 4.365616 4.258230 5.336280 12.502772 4.761117 32 H 2.094545 2.144705 6.883427 10.892605 1.077444 33 H 3.224353 2.147027 6.088848 12.467514 3.140560 34 H 3.498012 5.418124 1.960798 8.143181 4.745422 35 H 5.063220 5.866523 3.314885 10.914362 6.005703 36 H 7.351656 8.954635 3.340567 7.705720 8.582472 37 H 7.626006 9.512591 4.075954 5.620156 8.859129 38 H 8.842439 10.900139 5.825736 3.483232 10.019452 39 H 7.088620 9.347272 4.861776 3.484066 8.221035 40 H 5.504906 7.690599 2.492033 5.631934 6.768292 41 H 3.954036 4.919497 4.919189 10.748868 4.542403 42 H 6.460767 5.753889 8.246988 14.916044 6.337628 43 H 6.034419 5.190944 7.413505 14.629544 6.056137 44 H 3.283844 3.899636 3.763568 10.633529 4.107116 45 H 2.618758 4.195402 2.695795 8.930714 3.814722 46 H 5.622633 7.074983 2.924587 9.531949 6.711239 47 H 6.651823 7.841353 3.442859 10.486497 7.718123 48 H 5.879546 6.795512 4.132777 11.228142 6.760835 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439428 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866896 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892122 2.503785 1.499654 2.477765 17 C 7.054125 4.644545 4.772180 3.903882 4.682894 18 C 6.703048 4.263537 4.238304 3.656495 4.325982 19 C 10.730318 8.835803 8.880959 8.881368 9.192136 20 C 7.544458 5.242675 5.249702 4.912691 5.438174 21 C 8.531563 6.310148 6.508857 6.131033 6.725068 22 C 9.485629 7.381234 7.567791 7.321304 7.829381 23 C 9.563985 7.548526 7.584860 7.508281 7.869336 24 C 8.698198 6.686539 6.541141 6.558202 6.809136 25 C 7.652401 5.486380 5.286955 5.200040 5.508938 26 C 3.289892 2.527690 1.516852 2.516200 3.004241 27 C 4.023272 3.635920 2.525856 3.555029 3.567908 28 C 4.603735 4.771058 3.793516 4.696174 4.572020 29 C 4.615157 5.106178 4.334281 5.072600 5.081097 30 C 3.981996 4.383985 3.832053 4.406837 4.702392 31 C 3.266114 3.081879 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118827 6.635760 7.563464 33 H 1.077242 2.824330 3.702735 4.709142 5.898398 34 H 4.705308 2.636689 1.919508 2.479207 3.009014 35 H 4.634239 2.753524 2.157469 1.089601 2.153844 36 H 7.918685 5.584725 5.821918 4.936883 5.688573 37 H 8.707991 6.489854 6.815586 6.306851 7.009021 38 H 10.312039 8.254089 8.534793 8.253637 8.805210 39 H 9.001451 7.130638 6.869666 7.025292 7.144965 40 H 7.109763 4.979511 4.552069 4.566372 4.737746 41 H 4.532049 3.894882 2.722456 3.780313 3.654164 42 H 5.438542 6.153182 5.413634 6.115879 6.037337 43 H 4.437168 5.042142 4.676266 5.095443 5.453627 44 H 2.639064 1.086283 2.183297 2.663829 4.134526 45 H 3.272351 1.087347 2.157234 2.846549 4.213216 46 H 6.183942 4.175126 2.772160 2.157894 1.088367 47 H 6.752513 4.686126 3.498494 2.163429 1.088348 48 H 5.818479 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191997 5.722688 10.257942 6.734673 27 C 4.828072 7.187824 6.530111 10.533954 7.362847 28 C 6.071542 8.466845 7.874734 11.876803 8.739050 29 C 6.522949 8.911686 8.507786 12.898495 9.517753 30 C 5.829227 8.135199 7.910536 12.682025 9.047037 31 C 4.500167 6.782138 6.560226 11.426204 7.714652 32 H 7.059456 8.501931 7.733291 10.105401 8.039381 33 H 5.474016 7.182316 7.017434 11.440151 8.010599 34 H 2.469948 4.213733 3.203081 7.088032 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396648 39 H 6.157543 5.876083 4.619404 2.667717 3.397234 40 H 3.756368 4.032718 2.677066 4.580232 2.144418 41 H 4.847868 7.102472 6.268462 9.800989 6.920226 42 H 7.580138 9.971447 9.579791 13.920797 10.586203 43 H 6.474692 8.684832 8.601673 13.554858 9.808986 44 H 3.044557 4.662522 4.599554 9.535217 5.743950 45 H 2.631900 3.929983 3.455317 7.854202 4.314591 46 H 2.745156 4.782292 4.140400 8.473125 5.014347 47 H 2.699075 4.526458 4.395805 9.382357 5.560917 48 H 3.427887 5.713589 5.374943 10.150541 6.475031 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015500 9.053785 8.999347 7.884725 6.674152 27 C 8.706515 9.618795 9.369060 8.138624 7.046375 28 C 10.083506 11.000274 10.732590 9.483808 8.412461 29 C 10.820365 11.833880 11.693964 10.504732 9.356095 30 C 10.279679 11.387052 11.407481 10.316217 9.085432 31 C 8.923709 10.050477 10.126336 9.084719 7.825777 32 H 8.967059 9.530754 9.244687 8.346222 7.705345 33 H 8.978124 10.028435 10.214523 9.380126 8.252382 34 H 5.149012 6.027424 5.843901 4.703080 3.517484 35 H 6.802509 8.064229 8.377822 7.511466 6.139642 36 H 2.909785 4.235109 5.267328 5.289123 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286221 9.086848 8.704993 7.418138 6.423307 42 H 11.894920 12.899772 12.734087 11.525447 10.396530 43 H 10.990619 12.148202 12.253386 11.212077 9.951458 44 H 6.708051 7.877730 8.206502 7.445259 6.197438 45 H 5.310728 6.356152 6.568063 5.796463 4.630711 46 H 6.362613 7.338384 7.212627 6.061814 4.842102 47 H 6.749157 7.894671 8.044859 7.085376 5.784788 48 H 7.780643 8.868293 8.852749 7.736779 6.467235 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138026 5.136993 5.711898 6.258417 6.254033 33 H 3.394612 4.308552 4.738301 4.449531 3.558692 34 H 3.181728 3.591588 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234985 8.256507 9.528799 9.938568 9.113651 37 H 8.326349 9.154241 10.513610 11.135871 10.472995 38 H 10.034459 10.646298 12.028688 12.830239 12.335274 39 H 8.100607 8.172240 9.469096 10.584148 10.535680 40 H 5.845234 6.097169 7.445375 8.444287 8.269831 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899034 4.197838 5.176411 5.237202 4.263607 45 H 3.443740 4.433331 5.668828 6.124740 5.451742 46 H 3.360042 3.611666 4.716544 5.485217 5.324336 47 H 3.995924 4.610997 5.522544 5.912967 5.448129 48 H 2.664142 3.038843 3.795239 4.214882 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716716 0.000000 33 H 2.932533 4.152789 0.000000 34 H 4.416178 5.389057 5.246796 0.000000 35 H 2.804369 7.004376 4.399140 3.488492 0.000000 36 H 7.763779 9.349418 8.016279 5.250123 5.199813 37 H 9.098931 9.416163 9.050812 5.696625 6.828913 38 H 10.984147 10.352311 10.832855 7.057469 8.936650 39 H 9.376953 8.350169 9.752542 4.963607 8.038001 40 H 7.066935 7.169672 7.724405 2.690492 5.584986 41 H 3.358331 5.064350 5.007910 3.154418 4.414021 42 H 3.376739 6.941896 5.223310 6.904351 5.947250 43 H 2.129389 6.932679 3.785528 6.532424 4.530594 44 H 2.972101 5.153432 2.541030 3.533783 2.451125 45 H 4.130978 4.682548 3.704987 2.395650 3.255617 46 H 4.353292 7.438523 6.392377 2.552611 3.054035 47 H 4.500945 8.579555 6.691699 3.836886 2.508507 48 H 3.199558 7.594911 5.775291 3.652357 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263478 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768866 4.285825 4.942320 2.465971 0.000000 41 H 8.175727 8.844708 10.138047 7.347789 5.422096 42 H 10.993773 12.213872 13.900905 11.566146 9.465803 43 H 9.610533 11.099383 13.062751 11.485287 9.182100 44 H 5.522511 6.719727 8.685231 7.982747 5.776829 45 H 4.826577 5.503578 7.206818 6.318118 4.271879 46 H 5.799913 6.801974 8.358395 6.287471 3.971040 47 H 5.429635 6.936451 8.818259 7.500080 5.133467 48 H 6.718180 8.072323 9.856948 7.990585 5.625230 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246667 4.715720 0.000000 45 H 4.478371 7.181623 6.118492 1.767061 0.000000 46 H 3.371371 6.436871 6.187920 4.651678 4.332075 47 H 4.720074 6.816395 6.074735 4.766619 4.906490 48 H 3.315713 5.103962 4.705253 4.427658 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631519806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232994980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2532. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2532. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2565 498. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000138 0.000005782 0.000002250 2 9 0.000002927 0.000004350 0.000002033 3 9 -0.000002800 -0.000002490 -0.000001303 4 8 -0.000001128 -0.000001390 -0.000000651 5 7 0.000004686 -0.000001373 -0.000000023 6 7 0.000004645 -0.000003700 -0.000000769 7 7 0.000007546 -0.000003163 -0.000000419 8 7 -0.000001456 0.000001281 0.000000364 9 7 -0.000003636 -0.000007570 -0.000003324 10 6 0.000006344 -0.000004746 -0.000001153 11 6 0.000006562 -0.000000897 0.000000521 12 6 0.000003168 0.000000562 0.000000597 13 6 0.000000279 0.000000886 0.000000345 14 6 -0.000001154 0.000003149 0.000001094 15 6 -0.000004090 0.000003426 0.000000826 16 6 -0.000000947 0.000003276 0.000001091 17 6 -0.000000168 0.000004128 0.000001600 18 6 -0.000001145 0.000001696 0.000000575 19 6 -0.000003281 -0.000005896 -0.000002758 20 6 -0.000001662 -0.000000207 -0.000000319 21 6 -0.000000819 -0.000000014 -0.000000110 22 6 -0.000001334 -0.000001886 -0.000000889 23 6 -0.000002746 -0.000004000 -0.000001840 24 6 -0.000003489 -0.000004268 -0.000002062 25 6 -0.000002972 -0.000002384 -0.000001251 26 6 0.000000081 0.000000865 0.000000340 27 6 -0.000001346 -0.000000860 -0.000000480 28 6 -0.000001448 -0.000000725 -0.000000520 29 6 -0.000000088 0.000000996 0.000000413 30 6 0.000001388 0.000002724 0.000001251 31 6 0.000001545 0.000002552 0.000001177 32 1 0.000006672 -0.000006800 -0.000001839 33 1 0.000006965 0.000000869 0.000001172 34 1 -0.000001354 -0.000001185 -0.000000655 35 1 -0.000000111 0.000004815 0.000001864 36 1 0.000000143 0.000004932 0.000001933 37 1 0.000000173 0.000001643 0.000000652 38 1 -0.000000763 -0.000001684 -0.000000779 39 1 -0.000004492 -0.000005926 -0.000002830 40 1 -0.000003567 -0.000002561 -0.000001425 41 1 -0.000002322 -0.000002330 -0.000001161 42 1 -0.000000215 0.000001025 0.000000393 43 1 0.000002427 0.000004199 0.000001909 44 1 0.000004201 0.000002382 0.000001437 45 1 0.000003189 0.000000082 0.000000394 46 1 -0.000005151 0.000001788 0.000000077 47 1 -0.000005084 0.000005112 0.000001381 48 1 -0.000004312 0.000003533 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007570 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000032 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= -9.60D-11 DEPred=-1.43D-11 R= 6.70D+00 Trust test= 6.70D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.59539224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 -0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 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-0.00000 3.13377 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.321983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902623 8.103305 6.707141 2 9 0 -1.697553 11.031062 3.033309 3 9 0 2.321385 9.169077 -0.073989 4 8 0 1.177222 8.315218 4.492734 5 7 0 1.079575 11.286797 4.980644 6 7 0 2.365580 11.070345 5.324590 7 7 0 2.158117 13.025407 4.211691 8 7 0 -0.480595 7.326323 6.511784 9 7 0 3.577256 4.015121 12.028397 10 6 0 2.968200 12.140257 4.843201 11 6 0 0.976813 12.448669 4.315874 12 6 0 0.046916 10.313859 5.240960 13 6 0 0.063461 9.133614 4.239665 14 6 0 -1.258225 8.319401 4.395990 15 6 0 -1.262747 7.089748 3.487171 16 6 0 -1.428023 7.895498 5.824429 17 6 0 -2.170544 7.374884 8.072383 18 6 0 -0.877245 7.027820 7.795492 19 6 0 2.820835 4.525203 11.312923 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209536 6.270316 10.078509 22 6 0 0.686238 5.659437 10.933963 23 6 0 1.889847 5.153182 10.432456 24 6 0 2.181537 5.265123 9.070323 25 6 0 1.275827 5.875745 8.223196 26 6 0 0.192923 9.629567 2.812041 27 6 0 1.221441 9.171287 1.995203 28 6 0 1.317946 9.627573 0.693817 29 6 0 0.424519 10.533176 0.153486 30 6 0 -0.603799 11.000352 0.960231 31 6 0 -0.697587 10.542467 2.259108 32 1 0 4.028964 12.289565 4.958836 33 1 0 0.036845 12.824715 3.947771 34 1 0 0.991241 7.853624 5.328410 35 1 0 -2.085157 8.975304 4.125425 36 1 0 -2.727356 7.232300 8.982130 37 1 0 -1.127882 6.671772 10.482421 38 1 0 0.464233 5.577282 11.987853 39 1 0 3.110951 4.872851 8.683914 40 1 0 1.495124 5.957171 7.169194 41 1 0 1.937588 8.464207 2.381895 42 1 0 0.535075 10.864563 -0.868057 43 1 0 -1.328206 11.713668 0.596308 44 1 0 -0.907551 10.831568 5.209652 45 1 0 0.199248 9.921159 6.243409 46 1 0 -0.412446 6.452169 3.721744 47 1 0 -2.178373 6.518443 3.627679 48 1 0 -1.197883 7.387576 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849845 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784679 0.000000 5 N 5.382687 3.401464 5.619266 3.012952 0.000000 6 N 6.202317 4.664822 5.723760 3.113665 1.348688 7 N 7.487687 4.498021 5.767581 4.819442 2.185705 8 N 2.551095 5.225502 7.390483 2.793355 4.523702 9 N 9.328335 12.568160 13.213941 9.002067 10.430077 10 C 7.364633 5.125941 5.781439 4.238084 2.077062 11 C 6.296854 3.287373 5.642207 4.142084 1.342544 12 C 3.966865 2.903666 5.893422 2.414954 1.442483 13 C 3.993448 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789324 2.437371 3.822639 15 C 3.752958 3.991115 5.463650 2.909704 5.033106 16 C 1.731130 4.206514 7.104322 2.955820 4.301271 17 C 1.711847 6.243687 9.474172 4.990556 5.951906 18 C 2.538372 6.275129 8.760420 4.097126 5.467304 19 C 8.171536 11.458361 12.307590 7.973747 9.425969 20 C 3.975418 7.547002 9.488109 4.770621 6.242816 21 C 4.688143 8.632135 10.857330 6.107832 7.267402 22 C 6.059574 9.846682 11.669031 6.984530 8.201457 23 C 6.748997 10.107734 11.256066 6.766579 8.246213 24 C 6.283994 9.205375 9.943785 5.591605 7.362090 25 C 4.971910 7.896405 8.987909 4.458373 6.311271 26 C 5.204199 2.363694 3.615463 2.349699 2.869739 27 C 6.352232 3.613440 2.343382 2.640544 3.661744 28 C 7.503110 4.066477 1.344111 4.021672 4.602904 29 C 7.741094 3.611711 2.347469 4.931022 4.929350 30 C 6.834065 2.344118 3.602760 4.781272 4.368011 31 C 5.531428 1.355745 4.055088 3.669419 3.334530 32 H 8.284217 6.171264 6.163003 4.913769 3.115271 33 H 6.208568 2.657362 5.895538 4.683270 2.125865 34 H 4.138287 4.753232 5.717133 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011226 36 H 2.442323 7.132991 10.547710 6.047571 6.851538 37 H 4.410411 8.649694 11.382960 6.625011 7.512715 38 H 6.752956 10.705181 12.721558 8.011332 9.059701 39 H 7.106794 9.642334 9.786820 5.758053 7.679805 40 H 4.915238 7.283070 7.966351 3.581185 5.776448 41 H 6.501203 4.497481 2.583701 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889148 43 H 7.270199 2.557605 4.499306 5.745326 5.020163 44 H 3.696783 2.323870 6.411456 3.345485 2.051426 45 H 3.625085 3.890306 6.706610 2.569114 2.057795 46 H 4.223722 4.805382 5.409529 2.567570 5.213884 47 H 3.538279 4.576920 6.401252 3.903426 5.931437 48 H 4.648454 3.724791 4.678697 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688258 0.000000 9 N 9.807414 12.012498 7.606788 0.000000 10 C 1.318938 1.355924 6.152424 10.863509 0.000000 11 C 2.201354 1.318696 5.760598 11.720497 2.082982 12 C 2.440382 3.587346 3.289170 9.909929 3.468117 13 C 3.198085 4.419776 2.953781 9.960426 4.223940 14 C 4.643485 5.818234 2.463229 10.008114 5.715033 15 C 5.690872 6.889070 3.133051 10.287443 6.726616 16 C 4.972013 6.463536 1.301552 8.865628 6.189310 17 C 6.463994 8.097571 2.300816 7.744369 7.716416 18 C 5.741367 7.617619 1.376351 6.843714 7.045601 19 C 8.882920 11.095953 6.465032 1.159422 9.993401 20 C 6.221074 8.289316 2.455748 5.377765 7.516399 21 C 7.229886 9.255085 3.729632 4.819519 8.483081 22 C 7.972652 10.080321 4.867820 3.501363 9.181816 23 C 7.831311 10.037022 5.070819 2.586418 9.012315 24 C 6.911223 9.155811 4.228665 3.501534 8.108938 25 C 6.047590 8.245500 2.849232 4.820586 7.316597 26 C 3.620660 4.165661 4.409836 11.310036 4.258090 27 C 4.000037 4.543613 5.167236 11.523927 4.469568 28 C 4.962176 4.962519 6.509934 12.848222 5.123895 29 C 5.549467 5.068096 7.178516 13.908210 5.571933 30 C 5.279180 4.722395 6.658334 13.739686 5.397778 31 C 4.365642 4.258241 5.336284 12.502781 4.761140 32 H 2.094545 2.144705 6.883426 10.892619 1.077444 33 H 3.224353 2.147027 6.088861 12.467557 3.140560 34 H 3.498017 5.418118 1.960796 8.143182 4.745420 35 H 5.063226 5.866528 3.314886 10.914363 6.005709 36 H 7.351611 8.954609 3.340567 7.705719 8.582432 37 H 7.625939 9.512546 4.075951 5.620156 8.859064 38 H 8.842394 10.900115 5.825734 3.483232 10.019408 39 H 7.088693 9.347344 4.861776 3.484065 8.221109 40 H 5.504980 7.690666 2.492033 5.631934 6.768363 41 H 3.954060 4.919484 4.919184 10.748855 4.542414 42 H 6.460803 5.753899 8.246987 14.916040 6.337662 43 H 6.034449 5.190963 7.413508 14.629554 6.056169 44 H 3.283841 3.899638 3.763587 10.633566 4.107116 45 H 2.618750 4.195403 2.695809 8.930751 3.814718 46 H 5.622641 7.074976 2.924570 9.531916 6.711242 47 H 6.651829 7.841352 3.442845 10.486465 7.718127 48 H 5.879560 6.795511 4.132767 11.228115 6.760845 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439420 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866891 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892119 2.503783 1.499654 2.477765 17 C 7.054112 4.644530 4.772173 3.903883 4.682901 18 C 6.703050 4.263539 4.238302 3.656494 4.325977 19 C 10.730350 8.835830 8.880965 8.881364 9.192111 20 C 7.544470 5.242688 5.249704 4.912689 5.438162 21 C 8.531555 6.310142 6.508849 6.131030 6.725062 22 C 9.485631 7.381237 7.567786 7.321300 7.829370 23 C 9.564012 7.548550 7.584865 7.508277 7.869314 24 C 8.698246 6.686581 6.541157 6.558199 6.809106 25 C 7.652444 5.486421 5.286971 5.200037 5.508910 26 C 3.289883 2.527691 1.516852 2.516200 3.004240 27 C 4.023256 3.635921 2.525856 3.555029 3.567907 28 C 4.603721 4.771060 3.793516 4.696174 4.572019 29 C 4.615151 5.106180 4.334281 5.072600 5.081095 30 C 3.981996 4.383987 3.832053 4.406837 4.702389 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118834 6.635765 7.563472 33 H 1.077242 2.824330 3.702721 4.709136 5.898385 34 H 4.705303 2.636694 1.919509 2.479204 3.009007 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918669 5.584707 5.821910 4.936883 5.688583 37 H 8.707961 6.489828 6.815568 6.306847 7.009024 38 H 10.312029 8.254083 8.534784 8.253633 8.805203 39 H 9.001518 7.130695 6.869690 7.025290 7.144928 40 H 7.109826 4.979571 4.552098 4.566369 4.737708 41 H 4.532030 3.894882 2.722456 3.780313 3.654164 42 H 5.438536 6.153184 5.413634 6.115879 6.037335 43 H 4.437174 5.042144 4.676266 5.095442 5.453624 44 H 2.639068 1.086283 2.183298 2.663832 4.134528 45 H 3.272354 1.087347 2.157234 2.846544 4.213213 46 H 6.183934 4.175126 2.772160 2.157894 1.088367 47 H 6.752510 4.686126 3.498494 2.163429 1.088348 48 H 5.818472 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938378 3.753457 2.446515 2.417699 25 C 4.140566 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191992 5.722686 10.257945 6.734673 27 C 4.828070 7.187819 6.530107 10.533948 7.362841 28 C 6.071540 8.466841 7.874730 11.876795 8.739044 29 C 6.522948 8.911682 8.507783 12.898492 9.517751 30 C 5.829227 8.135195 7.910536 12.682030 9.047038 31 C 4.500166 6.782134 6.560227 11.426212 7.714656 32 H 7.059447 8.501892 7.733271 10.105410 8.039368 33 H 5.474018 7.182315 7.017444 11.440191 8.010620 34 H 2.469944 4.213723 3.203075 7.088032 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718418 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032714 2.677065 4.580232 2.144417 41 H 4.847866 7.102466 6.268455 9.800976 6.920217 42 H 7.580137 9.971444 9.579788 13.920792 10.586200 43 H 6.474692 8.684830 8.601674 13.554866 9.808989 44 H 3.044561 4.662515 4.599564 9.535252 5.743971 45 H 2.631893 3.929958 3.455317 7.854236 4.314606 46 H 2.745155 4.782298 4.140391 8.473093 5.014329 47 H 2.699077 4.526472 4.395801 9.382327 5.560903 48 H 3.427887 5.713596 5.374938 10.150516 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015491 9.053778 8.999349 7.884735 6.674163 27 C 8.706502 9.618782 9.369054 8.138626 7.046379 28 C 10.083493 11.000261 10.732582 9.483808 8.412463 29 C 10.820355 11.833871 11.693962 10.504736 9.356100 30 C 10.279673 11.387049 11.407485 10.316227 9.085442 31 C 8.923705 10.050475 10.126343 9.084733 7.825791 32 H 8.967012 9.530716 9.244690 8.346263 7.705381 33 H 8.978130 10.028450 10.214557 9.380175 8.252425 34 H 5.148998 6.027413 5.843900 4.703091 3.517497 35 H 6.802509 8.064230 8.377823 7.511467 6.139643 36 H 2.909789 4.235112 5.267327 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086830 8.704981 7.418135 6.423306 42 H 11.894910 12.899762 12.734083 11.525449 10.396533 43 H 10.990616 12.148202 12.253393 11.212090 9.951470 44 H 6.708057 7.877743 8.206533 7.445305 6.197481 45 H 5.310721 6.356157 6.568093 5.796515 4.630762 46 H 6.362603 7.338367 7.212598 6.061776 4.842066 47 H 6.749156 7.894661 8.044833 7.085337 5.784750 48 H 7.780637 8.868281 8.852727 7.736749 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138047 5.137020 5.711936 6.258460 6.254072 33 H 3.394586 4.308518 4.738264 4.449498 3.558668 34 H 3.181728 3.591587 4.973236 5.854998 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234979 8.256502 9.528795 9.938564 9.113648 37 H 8.326332 9.154221 10.513591 11.135856 10.472983 38 H 10.034448 10.646281 12.028671 12.830226 12.335267 39 H 8.100624 8.172249 9.469102 10.584158 10.535697 40 H 5.845254 6.097182 7.445384 8.444299 8.269847 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176408 5.237200 4.263605 45 H 3.443741 4.433333 5.668831 6.124743 5.451744 46 H 3.360042 3.611665 4.716543 5.485215 5.324334 47 H 3.995923 4.610996 5.522542 5.912964 5.448125 48 H 2.664141 3.038842 3.795237 4.214879 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716745 0.000000 33 H 2.932512 4.152789 0.000000 34 H 4.416178 5.389056 5.246788 0.000000 35 H 2.804369 7.004383 4.399139 3.488490 0.000000 36 H 7.763774 9.349369 8.016277 5.250112 5.199815 37 H 9.098918 9.416085 9.050799 5.696604 6.828912 38 H 10.984141 10.352253 10.832861 7.057454 8.936650 39 H 9.376974 8.350246 9.752606 4.963626 8.038002 40 H 7.066956 7.169745 7.724462 2.690524 5.584987 41 H 3.358331 5.064371 5.007876 3.154415 4.414022 42 H 3.376739 6.941944 5.223278 6.904350 5.947250 43 H 2.129389 6.932719 3.785511 6.532424 4.530593 44 H 2.972099 5.153431 2.541036 3.533789 2.451127 45 H 4.130979 4.682542 3.704992 2.395658 3.255612 46 H 4.353291 7.438529 6.392362 2.552604 3.054035 47 H 4.500942 8.579561 6.691691 3.836879 2.508507 48 H 3.199556 7.594925 5.775273 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263488 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768860 4.285824 4.942320 2.465972 0.000000 41 H 8.175720 8.844685 10.138025 7.347793 5.422107 42 H 10.993771 12.213856 13.900892 11.566153 9.465812 43 H 9.610531 11.099373 13.062747 11.485306 9.182118 44 H 5.522501 6.719713 8.685236 7.982804 5.776885 45 H 4.826548 5.503546 7.206810 6.318187 4.271952 46 H 5.799921 6.801973 8.358382 6.287424 3.970990 47 H 5.429653 6.936464 8.818257 7.500028 5.133414 48 H 6.718190 8.072324 9.856940 7.990549 5.625195 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181626 6.118493 1.767061 0.000000 46 H 3.371372 6.436869 6.187918 4.651681 4.332073 47 H 4.720075 6.816392 6.074731 4.766621 4.906486 48 H 3.315713 5.103958 4.705250 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629822925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231298129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2355 572. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000102 0.000005777 0.000002261 2 9 0.000002932 0.000004334 0.000002031 3 9 -0.000002817 -0.000002484 -0.000001298 4 8 -0.000001061 -0.000001334 -0.000000660 5 7 0.000004958 -0.000001190 0.000000156 6 7 0.000004694 -0.000003843 -0.000001035 7 7 0.000007471 -0.000003108 -0.000000231 8 7 -0.000001499 0.000001300 0.000000289 9 7 -0.000003692 -0.000007488 -0.000003386 10 6 0.000006296 -0.000004840 -0.000001063 11 6 0.000006456 -0.000000990 0.000000297 12 6 0.000003208 0.000000605 0.000000616 13 6 0.000000237 0.000000680 0.000000317 14 6 -0.000001157 0.000003281 0.000001131 15 6 -0.000004139 0.000003428 0.000000856 16 6 -0.000000878 0.000003160 0.000001185 17 6 -0.000000330 0.000004082 0.000001527 18 6 -0.000001062 0.000001796 0.000000526 19 6 -0.000003189 -0.000006003 -0.000002641 20 6 -0.000001619 -0.000000243 -0.000000250 21 6 -0.000000903 -0.000000005 -0.000000101 22 6 -0.000001429 -0.000001865 -0.000000898 23 6 -0.000002645 -0.000004031 -0.000001914 24 6 -0.000003463 -0.000004249 -0.000002066 25 6 -0.000002921 -0.000002369 -0.000001291 26 6 0.000000208 0.000000847 0.000000353 27 6 -0.000001265 -0.000000915 -0.000000516 28 6 -0.000001346 -0.000000833 -0.000000413 29 6 -0.000000099 0.000001029 0.000000348 30 6 0.000001343 0.000002787 0.000001218 31 6 0.000001366 0.000002728 0.000001221 32 1 0.000006693 -0.000006799 -0.000001850 33 1 0.000006937 0.000000915 0.000001175 34 1 -0.000001343 -0.000001212 -0.000000598 35 1 -0.000000137 0.000004831 0.000001852 36 1 0.000000139 0.000004958 0.000001940 37 1 0.000000190 0.000001597 0.000000649 38 1 -0.000000782 -0.000001703 -0.000000721 39 1 -0.000004487 -0.000005896 -0.000002826 40 1 -0.000003554 -0.000002542 -0.000001403 41 1 -0.000002370 -0.000002298 -0.000001194 42 1 -0.000000215 0.000001039 0.000000357 43 1 0.000002445 0.000004186 0.000001924 44 1 0.000004074 0.000002375 0.000001393 45 1 0.000003179 0.000000078 0.000000424 46 1 -0.000005125 0.000001781 0.000000086 47 1 -0.000005079 0.000005105 0.000001376 48 1 -0.000004321 0.000003543 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007488 RMS 0.000002833 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 0.000000030 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= 1.16D-10 DEPred=-1.32D-11 R=-8.77D+00 Trust test=-8.77D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.32513803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 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D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000029 0.000004 NO Predicted change in Energy=-1.182347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103276 6.707130 2 9 0 -1.697541 11.031075 3.033327 3 9 0 2.321367 9.169076 -0.074002 4 8 0 1.177218 8.315197 4.492722 5 7 0 1.079593 11.286781 4.980641 6 7 0 2.365604 11.070314 5.324553 7 7 0 2.158128 13.025397 4.211694 8 7 0 -0.480596 7.326325 6.511784 9 7 0 3.577264 4.015167 12.028419 10 6 0 2.968220 12.140231 4.843169 11 6 0 0.976823 12.448665 4.315893 12 6 0 0.046933 10.313845 5.240964 13 6 0 0.063463 9.133605 4.239662 14 6 0 -1.258229 8.319402 4.395989 15 6 0 -1.262765 7.089753 3.487164 16 6 0 -1.428026 7.895492 5.824426 17 6 0 -2.170557 7.374856 8.072372 18 6 0 -0.877252 7.027810 7.795489 19 6 0 2.820840 4.525238 11.312940 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209559 6.270287 10.078504 22 6 0 0.686219 5.659420 10.933963 23 6 0 1.889849 5.153205 10.432467 24 6 0 2.181557 5.265174 9.070341 25 6 0 1.275845 5.875785 8.223209 26 6 0 0.192923 9.629565 2.812041 27 6 0 1.221432 9.171282 1.995195 28 6 0 1.317936 9.627576 0.693812 29 6 0 0.424515 10.533191 0.153491 30 6 0 -0.603796 11.000370 0.960244 31 6 0 -0.697582 10.542477 2.259118 32 1 0 4.028988 12.289530 4.958783 33 1 0 0.036849 12.824724 3.947817 34 1 0 0.991240 7.853608 5.328400 35 1 0 -2.085157 8.975313 4.125430 36 1 0 -2.727373 7.232263 8.982115 37 1 0 -1.127922 6.671710 10.482408 38 1 0 0.464198 5.577242 11.987848 39 1 0 3.110988 4.872934 8.683940 40 1 0 1.495158 5.957233 7.169212 41 1 0 1.937575 8.464193 2.381879 42 1 0 0.535069 10.864583 -0.868051 43 1 0 -1.328198 11.713695 0.596329 44 1 0 -0.907533 10.831558 5.209667 45 1 0 0.199273 9.921140 6.243409 46 1 0 -0.412467 6.452167 3.721729 47 1 0 -2.178394 6.518455 3.627673 48 1 0 -1.197904 7.387587 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849854 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646904 4.215455 4.784679 0.000000 5 N 5.382714 3.401454 5.619261 3.012957 0.000000 6 N 6.202353 4.664805 5.723728 3.113660 1.348688 7 N 7.487710 4.498006 5.767586 4.819455 2.185704 8 N 2.551095 5.225495 7.390488 2.793355 4.523694 9 N 9.328336 12.568143 13.213957 9.002067 10.430049 10 C 7.364665 5.125922 5.781414 4.238087 2.077062 11 C 6.296873 3.287363 5.642223 4.142099 1.342544 12 C 3.966890 2.903665 5.893421 2.414954 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752943 3.991117 5.463652 2.909703 5.033106 16 C 1.731130 4.206513 7.104324 2.955822 4.301275 17 C 1.711847 6.243689 9.474176 4.990564 5.951927 18 C 2.538372 6.275125 8.760426 4.097131 5.467307 19 C 8.171537 11.458345 12.307605 7.973748 9.425944 20 C 3.975418 7.546994 9.488118 4.770624 6.242810 21 C 4.688142 8.632133 10.857345 6.107845 7.267416 22 C 6.059573 9.846677 11.669048 6.984542 8.201462 23 C 6.748998 10.107720 11.256080 6.766581 8.246193 24 C 6.283996 9.205355 9.943792 5.591595 7.362047 25 C 4.971912 7.896386 8.987914 4.458362 6.311232 26 C 5.204206 2.363694 3.615463 2.349699 2.869734 27 C 6.352236 3.613441 2.343382 2.640544 3.661740 28 C 7.503112 4.066477 1.344111 4.021673 4.602898 29 C 7.741098 3.611712 2.347469 4.931022 4.929340 30 C 6.834070 2.344119 3.602761 4.781272 4.367999 31 C 5.531435 1.355745 4.055088 3.669419 3.334520 32 H 8.284253 6.171242 6.162965 4.913770 3.115271 33 H 6.208579 2.657364 5.895576 4.683289 2.125866 34 H 4.138296 4.753230 5.717136 0.972631 3.451872 35 H 2.844977 2.359892 6.090175 3.348693 4.011223 36 H 2.442323 7.132995 10.547715 6.047580 6.851562 37 H 4.410409 8.649701 11.382980 6.625033 7.512752 38 H 6.752955 10.705179 12.721579 8.011349 9.059719 39 H 7.106797 9.642307 9.786823 5.758034 7.679742 40 H 4.915242 7.283045 7.966349 3.581157 5.776385 41 H 6.501207 4.497481 2.583701 2.248555 3.931501 42 H 8.765044 4.498112 2.587686 5.970729 5.889138 43 H 7.270204 2.557605 4.499306 5.745326 5.020150 44 H 3.696803 2.323871 6.411459 3.345485 2.051426 45 H 3.625121 3.890307 6.706607 2.569112 2.057796 46 H 4.223708 4.805383 5.409531 2.567568 5.213885 47 H 3.538254 4.576921 6.401253 3.903425 5.931437 48 H 4.648439 3.724792 4.678699 3.272052 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688252 0.000000 9 N 9.807397 12.012468 7.606790 0.000000 10 C 1.318938 1.355924 6.152422 10.863489 0.000000 11 C 2.201354 1.318697 5.760588 11.720462 2.082982 12 C 2.440383 3.587346 3.289157 9.909901 3.468117 13 C 3.198076 4.419780 2.953777 9.960419 4.223936 14 C 4.643481 5.818234 2.463231 10.008118 5.715030 15 C 5.690863 6.889073 3.133062 10.287468 6.726611 16 C 4.972022 6.463539 1.301552 8.865629 6.189317 17 C 6.464029 8.097590 2.300816 7.744370 7.716447 18 C 5.741383 7.617622 1.376351 6.843714 7.045614 19 C 8.882907 11.095927 6.465034 1.159422 9.993386 20 C 6.221082 8.289311 2.455748 5.377766 7.516405 21 C 7.229923 9.255103 3.729634 4.819519 8.483115 22 C 7.972678 10.080330 4.867822 3.501363 9.181841 23 C 7.831304 10.037002 5.070820 2.586418 9.012306 24 C 6.911183 9.155767 4.228666 3.501534 8.108898 25 C 6.047555 8.245462 2.849233 4.820586 7.316562 26 C 3.620638 4.165661 4.409835 11.310033 4.258074 27 C 4.000010 4.543619 5.167238 11.523934 4.469550 28 C 4.962143 4.962520 6.509936 12.848230 5.123869 29 C 5.549433 5.068088 7.178517 13.908212 5.571902 30 C 5.279149 4.722381 6.658332 13.739681 5.397748 31 C 4.365617 4.258230 5.336280 12.502773 4.761117 32 H 2.094545 2.144705 6.883427 10.892607 1.077444 33 H 3.224353 2.147027 6.088849 12.467516 3.140560 34 H 3.498012 5.418124 1.960798 8.143182 4.745422 35 H 5.063220 5.866523 3.314885 10.914362 6.005703 36 H 7.351654 8.954633 3.340567 7.705720 8.582470 37 H 7.626002 9.512587 4.075954 5.620156 8.859125 38 H 8.842437 10.900137 5.825736 3.483232 10.019450 39 H 7.088625 9.347278 4.861776 3.484066 8.221041 40 H 5.504911 7.690605 2.492033 5.631934 6.768297 41 H 3.954037 4.919497 4.919189 10.748867 4.542403 42 H 6.460768 5.753889 8.246988 14.916044 6.337628 43 H 6.034420 5.190944 7.413505 14.629545 6.056137 44 H 3.283844 3.899636 3.763568 10.633530 4.107116 45 H 2.618757 4.195402 2.695796 8.930715 3.814722 46 H 5.622633 7.074983 2.924586 9.531948 6.711239 47 H 6.651823 7.841353 3.442858 10.486496 7.718124 48 H 5.879546 6.795512 4.132777 11.228141 6.760835 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439427 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866896 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503785 1.499654 2.477765 17 C 7.054124 4.644544 4.772180 3.903882 4.682894 18 C 6.703047 4.263537 4.238303 3.656495 4.325982 19 C 10.730319 8.835804 8.880959 8.881368 9.192134 20 C 7.544458 5.242675 5.249702 4.912691 5.438174 21 C 8.531561 6.310147 6.508856 6.131033 6.725067 22 C 9.485628 7.381233 7.567790 7.321304 7.829381 23 C 9.563986 7.548527 7.584860 7.508280 7.869335 24 C 8.698201 6.686541 6.541142 6.558202 6.809134 25 C 7.652404 5.486383 5.286956 5.200039 5.508936 26 C 3.289892 2.527690 1.516852 2.516200 3.004241 27 C 4.023271 3.635920 2.525856 3.555029 3.567908 28 C 4.603735 4.771058 3.793516 4.696175 4.572021 29 C 4.615157 5.106178 4.334281 5.072600 5.081097 30 C 3.981996 4.383985 3.832053 4.406837 4.702392 31 C 3.266114 3.081879 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118827 6.635761 7.563464 33 H 1.077242 2.824330 3.702735 4.709142 5.898397 34 H 4.705308 2.636689 1.919508 2.479207 3.009013 35 H 4.634239 2.753524 2.157469 1.089601 2.153844 36 H 7.918683 5.584724 5.821918 4.936883 5.688574 37 H 8.707988 6.489851 6.815585 6.306850 7.009021 38 H 10.312038 8.254088 8.534793 8.253637 8.805209 39 H 9.001455 7.130641 6.869668 7.025292 7.144962 40 H 7.109767 4.979515 4.552071 4.566372 4.737744 41 H 4.532049 3.894882 2.722456 3.780313 3.654164 42 H 5.438542 6.153182 5.413634 6.115879 6.037337 43 H 4.437168 5.042142 4.676266 5.095443 5.453627 44 H 2.639064 1.086283 2.183297 2.663829 4.134526 45 H 3.272351 1.087347 2.157234 2.846548 4.213216 46 H 6.183942 4.175126 2.772160 2.157894 1.088367 47 H 6.752513 4.686126 3.498494 2.163429 1.088348 48 H 5.818478 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191997 5.722688 10.257942 6.734673 27 C 4.828072 7.187824 6.530111 10.533954 7.362847 28 C 6.071542 8.466845 7.874734 11.876803 8.739050 29 C 6.522949 8.911686 8.507786 12.898495 9.517753 30 C 5.829227 8.135198 7.910536 12.682026 9.047037 31 C 4.500166 6.782138 6.560226 11.426204 7.714652 32 H 7.059456 8.501930 7.733291 10.105403 8.039381 33 H 5.474016 7.182315 7.017433 11.440153 8.010600 34 H 2.469948 4.213732 3.203081 7.088032 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396648 39 H 6.157543 5.876083 4.619404 2.667717 3.397234 40 H 3.756368 4.032718 2.677066 4.580232 2.144418 41 H 4.847868 7.102472 6.268462 9.800988 6.920226 42 H 7.580138 9.971447 9.579791 13.920797 10.586203 43 H 6.474692 8.684832 8.601673 13.554858 9.808986 44 H 3.044557 4.662520 4.599553 9.535218 5.743951 45 H 2.631900 3.929982 3.455317 7.854203 4.314591 46 H 2.745156 4.782293 4.140399 8.473123 5.014346 47 H 2.699076 4.526459 4.395805 9.382355 5.560916 48 H 3.427887 5.713590 5.374943 10.150540 6.475031 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015499 9.053784 8.999348 7.884725 6.674153 27 C 8.706514 9.618794 9.369060 8.138624 7.046376 28 C 10.083505 11.000273 10.732590 9.483808 8.412462 29 C 10.820364 11.833879 11.693964 10.504733 9.356096 30 C 10.279678 11.387052 11.407481 10.316217 9.085432 31 C 8.923708 10.050477 10.126336 9.084719 7.825778 32 H 8.967057 9.530752 9.244689 8.346226 7.705349 33 H 8.978123 10.028434 10.214524 9.380129 8.252384 34 H 5.149011 6.027424 5.843901 4.703081 3.517485 35 H 6.802509 8.064229 8.377822 7.511466 6.139642 36 H 2.909786 4.235109 5.267328 5.289122 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286220 9.086847 8.704992 7.418138 6.423307 42 H 11.894919 12.899771 12.734087 11.525447 10.396531 43 H 10.990619 12.148202 12.253387 11.212078 9.951459 44 H 6.708050 7.877730 8.206503 7.445261 6.197440 45 H 5.310727 6.356152 6.568064 5.796466 4.630714 46 H 6.362613 7.338384 7.212626 6.061812 4.842100 47 H 6.749157 7.894670 8.044858 7.085374 5.784786 48 H 7.780643 8.868292 8.852747 7.736777 6.467233 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138026 5.136993 5.711899 6.258417 6.254033 33 H 3.394612 4.308551 4.738301 4.449531 3.558692 34 H 3.181728 3.591588 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234985 8.256507 9.528799 9.938567 9.113651 37 H 8.326347 9.154240 10.513608 11.135870 10.472994 38 H 10.034458 10.646297 12.028687 12.830238 12.335274 39 H 8.100608 8.172241 9.469097 10.584149 10.535681 40 H 5.845236 6.097170 7.445376 8.444288 8.269832 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899034 4.197838 5.176411 5.237202 4.263607 45 H 3.443740 4.433331 5.668828 6.124740 5.451742 46 H 3.360043 3.611666 4.716545 5.485218 5.324336 47 H 3.995924 4.610997 5.522544 5.912967 5.448129 48 H 2.664142 3.038843 3.795240 4.214882 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716717 0.000000 33 H 2.932532 4.152789 0.000000 34 H 4.416178 5.389057 5.246796 0.000000 35 H 2.804369 7.004376 4.399139 3.488492 0.000000 36 H 7.763779 9.349415 8.016278 5.250122 5.199813 37 H 9.098929 9.416159 9.050809 5.696624 6.828913 38 H 10.984146 10.352308 10.832854 7.057468 8.936650 39 H 9.376954 8.350175 9.752547 4.963608 8.038001 40 H 7.066937 7.169678 7.724409 2.690495 5.584986 41 H 3.358331 5.064351 5.007909 3.154418 4.414021 42 H 3.376739 6.941897 5.223310 6.904351 5.947250 43 H 2.129389 6.932679 3.785528 6.532424 4.530594 44 H 2.972101 5.153432 2.541030 3.533783 2.451125 45 H 4.130979 4.682548 3.704987 2.395651 3.255618 46 H 4.353293 7.438524 6.392377 2.552611 3.054035 47 H 4.500945 8.579555 6.691699 3.836885 2.508507 48 H 3.199558 7.594911 5.775291 3.652356 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263479 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768866 4.285825 4.942320 2.465971 0.000000 41 H 8.175727 8.844707 10.138045 7.347790 5.422097 42 H 10.993773 12.213870 13.900904 11.566147 9.465804 43 H 9.610533 11.099382 13.062750 11.485289 9.182102 44 H 5.522510 6.719725 8.685230 7.982750 5.776832 45 H 4.826575 5.503576 7.206817 6.318122 4.271884 46 H 5.799914 6.801974 8.358394 6.287468 3.971037 47 H 5.429637 6.936452 8.818260 7.500077 5.133464 48 H 6.718181 8.072323 9.856948 7.990583 5.625228 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246667 4.715720 0.000000 45 H 4.478371 7.181623 6.118492 1.767061 0.000000 46 H 3.371371 6.436872 6.187921 4.651678 4.332074 47 H 4.720075 6.816395 6.074735 4.766619 4.906490 48 H 3.315713 5.103962 4.705253 4.427658 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631556132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233031304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2588. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2588. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000134 0.000005781 0.000002256 2 9 0.000002925 0.000004348 0.000002037 3 9 -0.000002805 -0.000002488 -0.000001299 4 8 -0.000001120 -0.000001389 -0.000000660 5 7 0.000004684 -0.000001393 0.000000004 6 7 0.000004628 -0.000003693 -0.000000794 7 7 0.000007577 -0.000003155 -0.000000409 8 7 -0.000001453 0.000001285 0.000000357 9 7 -0.000003638 -0.000007566 -0.000003328 10 6 0.000006338 -0.000004731 -0.000001154 11 6 0.000006570 -0.000000918 0.000000514 12 6 0.000003176 0.000000576 0.000000599 13 6 0.000000266 0.000000873 0.000000350 14 6 -0.000001151 0.000003155 0.000001090 15 6 -0.000004093 0.000003426 0.000000826 16 6 -0.000000937 0.000003269 0.000001100 17 6 -0.000000181 0.000004129 0.000001599 18 6 -0.000001144 0.000001703 0.000000565 19 6 -0.000003280 -0.000005898 -0.000002754 20 6 -0.000001657 -0.000000212 -0.000000316 21 6 -0.000000824 -0.000000013 -0.000000106 22 6 -0.000001334 -0.000001889 -0.000000889 23 6 -0.000002738 -0.000004003 -0.000001841 24 6 -0.000003487 -0.000004267 -0.000002057 25 6 -0.000002971 -0.000002382 -0.000001256 26 6 0.000000086 0.000000859 0.000000348 27 6 -0.000001341 -0.000000863 -0.000000484 28 6 -0.000001444 -0.000000726 -0.000000526 29 6 -0.000000088 0.000000994 0.000000416 30 6 0.000001390 0.000002726 0.000001245 31 6 0.000001535 0.000002563 0.000001176 32 1 0.000006668 -0.000006801 -0.000001840 33 1 0.000006955 0.000000876 0.000001168 34 1 -0.000001357 -0.000001187 -0.000000651 35 1 -0.000000112 0.000004817 0.000001862 36 1 0.000000143 0.000004934 0.000001932 37 1 0.000000174 0.000001640 0.000000651 38 1 -0.000000764 -0.000001685 -0.000000777 39 1 -0.000004492 -0.000005925 -0.000002830 40 1 -0.000003567 -0.000002559 -0.000001424 41 1 -0.000002322 -0.000002331 -0.000001160 42 1 -0.000000215 0.000001025 0.000000393 43 1 0.000002428 0.000004198 0.000001910 44 1 0.000004196 0.000002384 0.000001436 45 1 0.000003186 0.000000080 0.000000394 46 1 -0.000005149 0.000001787 0.000000078 47 1 -0.000005084 0.000005113 0.000001381 48 1 -0.000004312 0.000003534 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007577 RMS 0.000002834 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 0.000000030 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= -9.96D-11 DEPred=-1.18D-11 R= 8.42D+00 Trust test= 8.42D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.15161683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 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-0.00000 3.13377 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000028 0.000004 NO Predicted change in Energy=-1.092861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103304 6.707141 2 9 0 -1.697553 11.031062 3.033309 3 9 0 2.321384 9.169077 -0.073990 4 8 0 1.177222 8.315217 4.492734 5 7 0 1.079576 11.286797 4.980644 6 7 0 2.365581 11.070344 5.324590 7 7 0 2.158118 13.025406 4.211691 8 7 0 -0.480595 7.326323 6.511784 9 7 0 3.577257 4.015123 12.028398 10 6 0 2.968201 12.140255 4.843200 11 6 0 0.976814 12.448668 4.315874 12 6 0 0.046917 10.313859 5.240960 13 6 0 0.063461 9.133614 4.239665 14 6 0 -1.258226 8.319401 4.395990 15 6 0 -1.262748 7.089748 3.487171 16 6 0 -1.428023 7.895498 5.824429 17 6 0 -2.170544 7.374883 8.072382 18 6 0 -0.877246 7.027819 7.795492 19 6 0 2.820835 4.525204 11.312923 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209537 6.270314 10.078509 22 6 0 0.686238 5.659436 10.933963 23 6 0 1.889848 5.153183 10.432456 24 6 0 2.181538 5.265125 9.070324 25 6 0 1.275829 5.875747 8.223196 26 6 0 0.192923 9.629567 2.812041 27 6 0 1.221440 9.171287 1.995203 28 6 0 1.317945 9.627573 0.693817 29 6 0 0.424519 10.533176 0.153486 30 6 0 -0.603799 11.000353 0.960232 31 6 0 -0.697587 10.542468 2.259109 32 1 0 4.028966 12.289564 4.958836 33 1 0 0.036847 12.824715 3.947771 34 1 0 0.991240 7.853624 5.328409 35 1 0 -2.085157 8.975304 4.125425 36 1 0 -2.727356 7.232298 8.982130 37 1 0 -1.127884 6.671768 10.482421 38 1 0 0.464231 5.577279 11.987852 39 1 0 3.110953 4.872855 8.683915 40 1 0 1.495126 5.957175 7.169195 41 1 0 1.937587 8.464207 2.381894 42 1 0 0.535075 10.864563 -0.868057 43 1 0 -1.328206 11.713668 0.596308 44 1 0 -0.907551 10.831568 5.209652 45 1 0 0.199248 9.921159 6.243409 46 1 0 -0.412446 6.452170 3.721743 47 1 0 -2.178373 6.518443 3.627679 48 1 0 -1.197885 7.387577 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849846 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784679 0.000000 5 N 5.382688 3.401464 5.619266 3.012952 0.000000 6 N 6.202319 4.664822 5.723760 3.113665 1.348688 7 N 7.487688 4.498021 5.767581 4.819442 2.185705 8 N 2.551095 5.225502 7.390483 2.793355 4.523702 9 N 9.328335 12.568160 13.213941 9.002067 10.430076 10 C 7.364634 5.125942 5.781439 4.238083 2.077062 11 C 6.296855 3.287373 5.642207 4.142084 1.342544 12 C 3.966867 2.903666 5.893422 2.414954 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789324 2.437371 3.822639 15 C 3.752958 3.991115 5.463650 2.909704 5.033106 16 C 1.731130 4.206514 7.104322 2.955820 4.301271 17 C 1.711847 6.243687 9.474172 4.990556 5.951907 18 C 2.538372 6.275129 8.760420 4.097126 5.467304 19 C 8.171536 11.458361 12.307591 7.973747 9.425968 20 C 3.975418 7.547002 9.488109 4.770621 6.242816 21 C 4.688143 8.632135 10.857330 6.107832 7.267403 22 C 6.059574 9.846682 11.669032 6.984531 8.201458 23 C 6.748997 10.107734 11.256066 6.766579 8.246212 24 C 6.283994 9.205374 9.943785 5.591604 7.362087 25 C 4.971910 7.896404 8.987909 4.458373 6.311269 26 C 5.204199 2.363694 3.615463 2.349699 2.869739 27 C 6.352232 3.613440 2.343382 2.640544 3.661744 28 C 7.503110 4.066477 1.344111 4.021672 4.602904 29 C 7.741095 3.611711 2.347469 4.931022 4.929350 30 C 6.834066 2.344118 3.602760 4.781272 4.368011 31 C 5.531428 1.355745 4.055088 3.669419 3.334530 32 H 8.284218 6.171264 6.163003 4.913769 3.115271 33 H 6.208570 2.657362 5.895537 4.683270 2.125866 34 H 4.138287 4.753232 5.717133 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011226 36 H 2.442323 7.132992 10.547710 6.047571 6.851539 37 H 4.410411 8.649695 11.382961 6.625012 7.512717 38 H 6.752956 10.705181 12.721559 8.011333 9.059703 39 H 7.106795 9.642333 9.786819 5.758052 7.679801 40 H 4.915238 7.283068 7.966351 3.581183 5.776444 41 H 6.501204 4.497481 2.583701 2.248554 3.931501 42 H 8.765042 4.498112 2.587686 5.970729 5.889149 43 H 7.270200 2.557605 4.499306 5.745326 5.020163 44 H 3.696785 2.323869 6.411456 3.345485 2.051426 45 H 3.625087 3.890306 6.706610 2.569114 2.057795 46 H 4.223722 4.805382 5.409529 2.567570 5.213884 47 H 3.538278 4.576920 6.401252 3.903426 5.931437 48 H 4.648453 3.724790 4.678697 3.272053 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688257 0.000000 9 N 9.807413 12.012496 7.606788 0.000000 10 C 1.318938 1.355924 6.152423 10.863507 0.000000 11 C 2.201354 1.318697 5.760598 11.720495 2.082982 12 C 2.440382 3.587346 3.289169 9.909929 3.468117 13 C 3.198085 4.419776 2.953781 9.960425 4.223940 14 C 4.643485 5.818234 2.463229 10.008114 5.715033 15 C 5.690871 6.889070 3.133052 10.287444 6.726616 16 C 4.972014 6.463536 1.301552 8.865628 6.189310 17 C 6.463995 8.097572 2.300816 7.744369 7.716417 18 C 5.741367 7.617619 1.376351 6.843714 7.045601 19 C 8.882919 11.095951 6.465032 1.159422 9.993399 20 C 6.221074 8.289316 2.455748 5.377765 7.516399 21 C 7.229887 9.255086 3.729632 4.819519 8.483082 22 C 7.972652 10.080322 4.867820 3.501363 9.181817 23 C 7.831310 10.037021 5.070819 2.586418 9.012314 24 C 6.911220 9.155808 4.228665 3.501534 8.108934 25 C 6.047588 8.245498 2.849232 4.820586 7.316595 26 C 3.620660 4.165661 4.409836 11.310036 4.258090 27 C 4.000037 4.543613 5.167236 11.523927 4.469568 28 C 4.962175 4.962519 6.509934 12.848222 5.123895 29 C 5.549467 5.068096 7.178516 13.908210 5.571933 30 C 5.279180 4.722395 6.658334 13.739686 5.397778 31 C 4.365642 4.258241 5.336283 12.502781 4.761141 32 H 2.094545 2.144705 6.883425 10.892617 1.077444 33 H 3.224353 2.147027 6.088861 12.467556 3.140560 34 H 3.498016 5.418117 1.960796 8.143182 4.745420 35 H 5.063226 5.866528 3.314886 10.914363 6.005709 36 H 7.351613 8.954611 3.340567 7.705719 8.582433 37 H 7.625942 9.512549 4.075951 5.620156 8.859067 38 H 8.842396 10.900117 5.825734 3.483232 10.019410 39 H 7.088689 9.347340 4.861776 3.484065 8.221105 40 H 5.504976 7.690662 2.492033 5.631934 6.768359 41 H 3.954060 4.919484 4.919184 10.748855 4.542414 42 H 6.460803 5.753899 8.246987 14.916040 6.337662 43 H 6.034449 5.190964 7.413508 14.629554 6.056169 44 H 3.283841 3.899638 3.763587 10.633566 4.107116 45 H 2.618750 4.195403 2.695809 8.930750 3.814718 46 H 5.622641 7.074976 2.924571 9.531917 6.711241 47 H 6.651829 7.841352 3.442846 10.486466 7.718127 48 H 5.879560 6.795511 4.132767 11.228116 6.760845 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439420 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866891 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892120 2.503783 1.499654 2.477765 17 C 7.054114 4.644531 4.772173 3.903883 4.682900 18 C 6.703050 4.263539 4.238302 3.656494 4.325977 19 C 10.730349 8.835830 8.880965 8.881364 9.192112 20 C 7.544470 5.242687 5.249704 4.912689 5.438162 21 C 8.531556 6.310143 6.508849 6.131030 6.725062 22 C 9.485632 7.381237 7.567786 7.321300 7.829370 23 C 9.564011 7.548550 7.584865 7.508277 7.869315 24 C 8.698243 6.686579 6.541156 6.558199 6.809107 25 C 7.652442 5.486419 5.286970 5.200037 5.508911 26 C 3.289883 2.527691 1.516852 2.516199 3.004240 27 C 4.023256 3.635921 2.525856 3.555029 3.567907 28 C 4.603721 4.771060 3.793516 4.696174 4.572019 29 C 4.615151 5.106180 4.334281 5.072600 5.081094 30 C 3.981996 4.383987 3.832053 4.406837 4.702389 31 C 3.266115 3.081880 2.546893 3.134103 3.707939 32 H 3.123194 4.454180 5.118834 6.635765 7.563472 33 H 1.077242 2.824330 3.702721 4.709136 5.898385 34 H 4.705302 2.636694 1.919509 2.479204 3.009007 35 H 4.634242 2.753523 2.157469 1.089601 2.153845 36 H 7.918670 5.584708 5.821910 4.936883 5.688582 37 H 8.707963 6.489830 6.815569 6.306847 7.009023 38 H 10.312031 8.254084 8.534784 8.253633 8.805203 39 H 9.001515 7.130692 6.869689 7.025290 7.144929 40 H 7.109822 4.979568 4.552096 4.566369 4.737709 41 H 4.532030 3.894882 2.722456 3.780313 3.654164 42 H 5.438536 6.153184 5.413634 6.115878 6.037335 43 H 4.437174 5.042144 4.676266 5.095442 5.453624 44 H 2.639068 1.086283 2.183298 2.663832 4.134528 45 H 3.272354 1.087347 2.157234 2.846544 4.213213 46 H 6.183933 4.175126 2.772160 2.157894 1.088367 47 H 6.752510 4.686126 3.498494 2.163429 1.088348 48 H 5.818472 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191992 5.722686 10.257945 6.734673 27 C 4.828070 7.187819 6.530107 10.533948 7.362841 28 C 6.071540 8.466841 7.874730 11.876795 8.739044 29 C 6.522948 8.911683 8.507783 12.898492 9.517751 30 C 5.829227 8.135196 7.910536 12.682030 9.047038 31 C 4.500166 6.782135 6.560227 11.426211 7.714656 32 H 7.059447 8.501893 7.733271 10.105408 8.039368 33 H 5.474018 7.182316 7.017445 11.440190 8.010620 34 H 2.469944 4.213723 3.203075 7.088032 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718418 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032714 2.677065 4.580232 2.144417 41 H 4.847866 7.102466 6.268455 9.800977 6.920217 42 H 7.580137 9.971445 9.579788 13.920792 10.586200 43 H 6.474692 8.684830 8.601674 13.554866 9.808989 44 H 3.044561 4.662516 4.599565 9.535251 5.743971 45 H 2.631893 3.929960 3.455317 7.854235 4.314606 46 H 2.745155 4.782297 4.140392 8.473094 5.014329 47 H 2.699077 4.526471 4.395801 9.382327 5.560903 48 H 3.427887 5.713595 5.374939 10.150517 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015492 9.053779 8.999349 7.884734 6.674162 27 C 8.706502 9.618782 9.369054 8.138625 7.046378 28 C 10.083493 11.000261 10.732582 9.483807 8.412462 29 C 10.820356 11.833872 11.693961 10.504735 9.356099 30 C 10.279674 11.387050 11.407484 10.316226 9.085441 31 C 8.923705 10.050476 10.126343 9.084732 7.825790 32 H 8.967013 9.530717 9.244689 8.346260 7.705378 33 H 8.978131 10.028450 10.214556 9.380173 8.252424 34 H 5.148998 6.027414 5.843900 4.703090 3.517496 35 H 6.802509 8.064230 8.377823 7.511467 6.139643 36 H 2.909789 4.235112 5.267327 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286205 9.086831 8.704981 7.418135 6.423306 42 H 11.894910 12.899763 12.734083 11.525448 10.396533 43 H 10.990617 12.148202 12.253393 11.212089 9.951469 44 H 6.708058 7.877744 8.206533 7.445303 6.197480 45 H 5.310722 6.356157 6.568092 5.796513 4.630760 46 H 6.362603 7.338368 7.212599 6.061777 4.842067 47 H 6.749155 7.894661 8.044834 7.085338 5.784752 48 H 7.780637 8.868281 8.852727 7.736751 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138047 5.137020 5.711936 6.258460 6.254072 33 H 3.394586 4.308518 4.738264 4.449498 3.558668 34 H 3.181728 3.591587 4.973236 5.854998 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234979 8.256502 9.528795 9.938564 9.113648 37 H 8.326333 9.154222 10.513592 11.135857 10.472984 38 H 10.034448 10.646281 12.028671 12.830227 12.335268 39 H 8.100623 8.172248 9.469101 10.584157 10.535696 40 H 5.845253 6.097181 7.445383 8.444297 8.269846 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176408 5.237199 4.263605 45 H 3.443741 4.433333 5.668831 6.124743 5.451744 46 H 3.360042 3.611665 4.716543 5.485215 5.324334 47 H 3.995923 4.610996 5.522542 5.912964 5.448125 48 H 2.664141 3.038842 3.795237 4.214879 3.949850 31 32 33 34 35 31 C 0.000000 32 H 5.716745 0.000000 33 H 2.932512 4.152789 0.000000 34 H 4.416178 5.389056 5.246788 0.000000 35 H 2.804369 7.004383 4.399139 3.488490 0.000000 36 H 7.763775 9.349370 8.016279 5.250113 5.199815 37 H 9.098919 9.416088 9.050801 5.696605 6.828912 38 H 10.984142 10.352254 10.832862 7.057455 8.936650 39 H 9.376972 8.350241 9.752603 4.963625 8.038002 40 H 7.066955 7.169740 7.724459 2.690522 5.584986 41 H 3.358331 5.064370 5.007876 3.154415 4.414022 42 H 3.376739 6.941944 5.223278 6.904350 5.947250 43 H 2.129389 6.932719 3.785511 6.532424 4.530593 44 H 2.972099 5.153431 2.541036 3.533789 2.451127 45 H 4.130979 4.682542 3.704992 2.395658 3.255612 46 H 4.353291 7.438529 6.392362 2.552604 3.054035 47 H 4.500942 8.579561 6.691691 3.836879 2.508507 48 H 3.199555 7.594925 5.775273 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263488 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768861 4.285824 4.942320 2.465972 0.000000 41 H 8.175720 8.844686 10.138025 7.347792 5.422106 42 H 10.993771 12.213857 13.900892 11.566152 9.465811 43 H 9.610531 11.099374 13.062748 11.485305 9.182117 44 H 5.522502 6.719715 8.685237 7.982802 5.776883 45 H 4.826549 5.503548 7.206812 6.318185 4.271949 46 H 5.799920 6.801973 8.358383 6.287426 3.970992 47 H 5.429652 6.936463 8.818257 7.500030 5.133416 48 H 6.718189 8.072324 9.856940 7.990550 5.625196 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246664 4.715717 0.000000 45 H 4.478373 7.181626 6.118493 1.767061 0.000000 46 H 3.371371 6.436869 6.187918 4.651681 4.332073 47 H 4.720075 6.816392 6.074731 4.766621 4.906486 48 H 3.315713 5.103958 4.705249 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629768330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231243537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2404 1381. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000055 0.000005777 0.000002268 2 9 0.000002907 0.000004352 0.000002057 3 9 -0.000002862 -0.000002471 -0.000001264 4 8 -0.000001054 -0.000001349 -0.000000668 5 7 0.000004974 -0.000001235 0.000000177 6 7 0.000004813 -0.000003841 -0.000001042 7 7 0.000007467 -0.000003125 -0.000000207 8 7 -0.000001491 0.000001292 0.000000350 9 7 -0.000003615 -0.000007537 -0.000003311 10 6 0.000006232 -0.000004891 -0.000001070 11 6 0.000006451 -0.000000848 0.000000256 12 6 0.000003136 0.000000572 0.000000609 13 6 0.000000274 0.000000673 0.000000397 14 6 -0.000001154 0.000003255 0.000001102 15 6 -0.000004122 0.000003416 0.000000860 16 6 -0.000000849 0.000003154 0.000001222 17 6 -0.000000311 0.000004072 0.000001526 18 6 -0.000001073 0.000001820 0.000000449 19 6 -0.000003507 -0.000005790 -0.000002944 20 6 -0.000001622 -0.000000237 -0.000000277 21 6 -0.000000891 -0.000000035 -0.000000033 22 6 -0.000001235 -0.000001960 -0.000000953 23 6 -0.000002544 -0.000004091 -0.000001825 24 6 -0.000003502 -0.000004255 -0.000001863 25 6 -0.000002850 -0.000002403 -0.000001268 26 6 0.000000227 0.000000815 0.000000393 27 6 -0.000001191 -0.000000943 -0.000000609 28 6 -0.000001371 -0.000000803 -0.000000449 29 6 -0.000000071 0.000000993 0.000000389 30 6 0.000001402 0.000002783 0.000001134 31 6 0.000001298 0.000002797 0.000001188 32 1 0.000006687 -0.000006806 -0.000001861 33 1 0.000006918 0.000000915 0.000001185 34 1 -0.000001353 -0.000001201 -0.000000602 35 1 -0.000000156 0.000004856 0.000001843 36 1 0.000000135 0.000004951 0.000001939 37 1 0.000000161 0.000001594 0.000000645 38 1 -0.000000806 -0.000001700 -0.000000762 39 1 -0.000004516 -0.000005860 -0.000002834 40 1 -0.000003557 -0.000002525 -0.000001411 41 1 -0.000002381 -0.000002303 -0.000001181 42 1 -0.000000221 0.000001037 0.000000381 43 1 0.000002443 0.000004191 0.000001936 44 1 0.000004076 0.000002376 0.000001390 45 1 0.000003187 0.000000073 0.000000432 46 1 -0.000005132 0.000001789 0.000000088 47 1 -0.000005086 0.000005108 0.000001380 48 1 -0.000004321 0.000003551 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007537 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000062 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= 9.87D-11 DEPred=-1.09D-11 R=-9.03D+00 Trust test=-9.03D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.57151856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94835 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14625 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 -0.00000 0.00000 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3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000057 0.000004 NO Predicted change in Energy=-4.487361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902647 8.103249 6.707119 2 9 0 -1.697528 11.031088 3.033344 3 9 0 2.321349 9.169072 -0.074015 4 8 0 1.177215 8.315178 4.492710 5 7 0 1.079610 11.286768 4.980636 6 7 0 2.365628 11.070288 5.324515 7 7 0 2.158138 13.025390 4.211692 8 7 0 -0.480597 7.326328 6.511786 9 7 0 3.577269 4.015207 12.028440 10 6 0 2.968238 12.140208 4.843135 11 6 0 0.976831 12.448662 4.315909 12 6 0 0.046950 10.313834 5.240967 13 6 0 0.063465 9.133597 4.239660 14 6 0 -1.258232 8.319404 4.395989 15 6 0 -1.262781 7.089760 3.487159 16 6 0 -1.428029 7.895488 5.824425 17 6 0 -2.170569 7.374829 8.072362 18 6 0 -0.877257 7.027801 7.795486 19 6 0 2.820843 4.525269 11.312956 20 6 0 0.069060 6.385242 8.712453 21 6 0 -0.209583 6.270255 10.078499 22 6 0 0.686197 5.659398 10.933962 23 6 0 1.889850 5.153225 10.432479 24 6 0 2.181578 5.265225 9.070360 25 6 0 1.275864 5.875825 8.223222 26 6 0 0.192923 9.629564 2.812041 27 6 0 1.221424 9.171276 1.995188 28 6 0 1.317925 9.627576 0.693807 29 6 0 0.424510 10.533202 0.153496 30 6 0 -0.603793 11.000387 0.960256 31 6 0 -0.697577 10.542487 2.259128 32 1 0 4.029010 12.289499 4.958726 33 1 0 0.036852 12.824734 3.947861 34 1 0 0.991240 7.853594 5.328392 35 1 0 -2.085156 8.975322 4.125436 36 1 0 -2.727389 7.232226 8.982101 37 1 0 -1.127964 6.671645 10.482395 38 1 0 0.464160 5.577195 11.987842 39 1 0 3.111026 4.873017 8.683968 40 1 0 1.495193 5.957297 7.169231 41 1 0 1.937562 8.464179 2.381864 42 1 0 0.535062 10.864600 -0.868045 43 1 0 -1.328191 11.713720 0.596348 44 1 0 -0.907514 10.831550 5.209682 45 1 0 0.199299 9.921124 6.243410 46 1 0 -0.412487 6.452166 3.721717 47 1 0 -2.178414 6.518467 3.627669 48 1 0 -1.197923 7.387597 2.442190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849864 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646912 4.215455 4.784679 0.000000 5 N 5.382741 3.401443 5.619257 3.012962 0.000000 6 N 6.202389 4.664787 5.723697 3.113656 1.348688 7 N 7.487734 4.497989 5.767591 4.819468 2.185704 8 N 2.551095 5.225488 7.390493 2.793355 4.523687 9 N 9.328336 12.568127 13.213973 9.002069 10.430026 10 C 7.364698 5.125902 5.781390 4.238091 2.077062 11 C 6.296892 3.287353 5.642240 4.142113 1.342544 12 C 3.966914 2.903663 5.893420 2.414955 1.442483 13 C 3.993468 2.856006 4.868993 1.405091 2.493540 14 C 2.844670 3.066433 5.789324 2.437370 3.822638 15 C 3.752928 3.991118 5.463651 2.909702 5.033105 16 C 1.731131 4.206512 7.104325 2.955824 4.301280 17 C 1.711847 6.243692 9.474180 4.990573 5.951948 18 C 2.538372 6.275121 8.760432 4.097136 5.467313 19 C 8.171537 11.458331 12.307620 7.973750 9.425924 20 C 3.975418 7.546986 9.488126 4.770629 6.242806 21 C 4.688141 8.632133 10.857361 6.107860 7.267436 22 C 6.059572 9.846673 11.669066 6.984554 8.201473 23 C 6.748998 10.107708 11.256093 6.766584 8.246177 24 C 6.283998 9.205335 9.943799 5.591586 7.362007 25 C 4.971914 7.896368 8.987917 4.458351 6.311195 26 C 5.204212 2.363694 3.615463 2.349699 2.869729 27 C 6.352239 3.613441 2.343382 2.640545 3.661737 28 C 7.503115 4.066477 1.344111 4.021673 4.602892 29 C 7.741100 3.611712 2.347469 4.931022 4.929331 30 C 6.834075 2.344119 3.602760 4.781272 4.367987 31 C 5.531441 1.355745 4.055088 3.669419 3.334509 32 H 8.284289 6.171219 6.162926 4.913770 3.115271 33 H 6.208590 2.657364 5.895615 4.683309 2.125866 34 H 4.138305 4.753229 5.717138 0.972631 3.451873 35 H 2.844977 2.359893 6.090173 3.348693 4.011220 36 H 2.442322 7.132999 10.547718 6.047590 6.851589 37 H 4.410407 8.649711 11.383000 6.625056 7.512795 38 H 6.752952 10.705180 12.721601 8.011367 9.059742 39 H 7.106799 9.642281 9.786825 5.758016 7.679682 40 H 4.915246 7.283020 7.966345 3.581128 5.776324 41 H 6.501210 4.497481 2.583701 2.248555 3.931502 42 H 8.765045 4.498112 2.587686 5.970729 5.889128 43 H 7.270209 2.557605 4.499306 5.745326 5.020137 44 H 3.696823 2.323873 6.411462 3.345485 2.051426 45 H 3.625157 3.890308 6.706604 2.569111 2.057797 46 H 4.223695 4.805384 5.409531 2.567566 5.213886 47 H 3.538229 4.576923 6.401253 3.903423 5.931436 48 H 4.648426 3.724795 4.678698 3.272051 5.180192 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688248 0.000000 9 N 9.807387 12.012447 7.606791 0.000000 10 C 1.318938 1.355924 6.152422 10.863479 0.000000 11 C 2.201354 1.318697 5.760580 11.720434 2.082982 12 C 2.440383 3.587347 3.289145 9.909876 3.468117 13 C 3.198067 4.419784 2.953774 9.960413 4.223932 14 C 4.643477 5.818234 2.463232 10.008121 5.715027 15 C 5.690855 6.889074 3.133073 10.287490 6.726606 16 C 4.972031 6.463543 1.301551 8.865630 6.189325 17 C 6.464066 8.097611 2.300816 7.744369 7.716481 18 C 5.741402 7.617629 1.376351 6.843714 7.045631 19 C 8.882900 11.095909 6.465035 1.159422 9.993379 20 C 6.221094 8.289310 2.455749 5.377766 7.516415 21 C 7.229965 9.255127 3.729636 4.819518 8.483156 22 C 7.972711 10.080346 4.867824 3.501363 9.181873 23 C 7.831302 10.036989 5.070822 2.586418 9.012304 24 C 6.911149 9.155728 4.228667 3.501534 8.108863 25 C 6.047522 8.245426 2.849233 4.820586 7.316530 26 C 3.620615 4.165660 4.409834 11.310031 4.258057 27 C 3.999984 4.543624 5.167240 11.523940 4.469532 28 C 4.962112 4.962520 6.509939 12.848238 5.123843 29 C 5.549400 5.068079 7.178518 13.908216 5.571870 30 C 5.279119 4.722365 6.658331 13.739677 5.397717 31 C 4.365592 4.258218 5.336278 12.502766 4.761093 32 H 2.094545 2.144705 6.883431 10.892605 1.077444 33 H 3.224353 2.147026 6.088837 12.467481 3.140560 34 H 3.498010 5.418130 1.960799 8.143182 4.745425 35 H 5.063215 5.866517 3.314884 10.914361 6.005696 36 H 7.351699 8.954659 3.340567 7.705719 8.582512 37 H 7.626071 9.512636 4.075957 5.620155 8.859194 38 H 8.842487 10.900168 5.825738 3.483232 10.019500 39 H 7.088561 9.347215 4.861776 3.484066 8.220976 40 H 5.504844 7.690544 2.492032 5.631933 6.768233 41 H 3.954015 4.919509 4.919192 10.748880 4.542393 42 H 6.460734 5.753878 8.246990 14.916049 6.337594 43 H 6.034390 5.190923 7.413503 14.629537 6.056104 44 H 3.283846 3.899633 3.763550 10.633498 4.107116 45 H 2.618764 4.195402 2.695783 8.930684 3.814726 46 H 5.622627 7.074988 2.924600 9.531976 6.711237 47 H 6.651817 7.841352 3.442870 10.486523 7.718119 48 H 5.879532 6.795512 4.132786 11.228163 6.760824 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439434 1.547852 0.000000 14 C 4.696029 2.528881 1.560202 0.000000 15 C 5.866901 3.896908 2.549992 1.529058 0.000000 16 C 5.365665 2.892124 2.503786 1.499655 2.477765 17 C 7.054137 4.644559 4.772187 3.903882 4.682887 18 C 6.703047 4.263536 4.238305 3.656496 4.325986 19 C 10.730294 8.835781 8.880954 8.881371 9.192155 20 C 7.544450 5.242665 5.249701 4.912693 5.438184 21 C 8.531573 6.310155 6.508865 6.131036 6.725071 22 C 9.485632 7.381234 7.567796 7.321307 7.829389 23 C 9.563966 7.548507 7.584856 7.508284 7.869353 24 C 8.698160 6.686504 6.541128 6.558204 6.809161 25 C 7.652366 5.486346 5.286942 5.200042 5.508961 26 C 3.289901 2.527689 1.516852 2.516199 3.004241 27 C 4.023287 3.635920 2.525856 3.555028 3.567907 28 C 4.603748 4.771058 3.793516 4.696174 4.572021 29 C 4.615163 5.106177 4.334281 5.072600 5.081098 30 C 3.981995 4.383983 3.832053 4.406838 4.702394 31 C 3.266113 3.081877 2.546893 3.134104 3.707943 32 H 3.123195 4.454180 5.118821 6.635756 7.563456 33 H 1.077242 2.824331 3.702749 4.709146 5.898409 34 H 4.705314 2.636684 1.919507 2.479209 3.009018 35 H 4.634235 2.753525 2.157468 1.089601 2.153844 36 H 7.918700 5.584743 5.821926 4.936882 5.688564 37 H 8.708022 6.489879 6.815603 6.306854 7.009017 38 H 10.312054 8.254098 8.534803 8.253640 8.805214 39 H 9.001396 7.130589 6.869646 7.025295 7.144996 40 H 7.109710 4.979460 4.552045 4.566374 4.737779 41 H 4.532068 3.894882 2.722456 3.780312 3.654162 42 H 5.438547 6.153180 5.413634 6.115879 6.037339 43 H 4.437161 5.042140 4.676266 5.095443 5.453629 44 H 2.639061 1.086283 2.183297 2.663827 4.134525 45 H 3.272349 1.087347 2.157235 2.846553 4.213220 46 H 6.183950 4.175126 2.772159 2.157894 1.088367 47 H 6.752515 4.686127 3.498494 2.163429 1.088348 48 H 5.818484 4.236239 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423978 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714143 3.014986 2.496360 3.708415 1.398908 22 C 5.964682 4.392332 3.763901 2.446752 2.417191 23 C 6.305751 5.195448 4.257306 1.426996 2.791350 24 C 5.521199 4.938382 3.753459 2.446515 2.417699 25 C 4.140568 3.761339 2.479100 3.709100 1.398295 26 C 3.835226 6.192002 5.722690 10.257941 6.734674 27 C 4.828073 7.187829 6.530116 10.533961 7.362852 28 C 6.071543 8.466849 7.874738 11.876811 8.739055 29 C 6.522950 8.911689 8.507788 12.898498 9.517756 30 C 5.829228 8.135201 7.910537 12.682022 9.047036 31 C 4.500167 6.782142 6.560226 11.426198 7.714650 32 H 7.059465 8.501970 7.733314 10.105404 8.039399 33 H 5.474014 7.182317 7.017425 11.440121 8.010583 34 H 2.469952 4.213742 3.203088 7.088033 3.802414 35 H 2.117645 4.259941 4.326792 9.774060 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825403 2.718410 2.721981 4.570541 2.155826 38 H 6.851465 5.050175 4.634599 2.667578 3.396648 39 H 6.157543 5.876085 4.619405 2.667717 3.397234 40 H 3.756370 4.032722 2.677068 4.580231 2.144418 41 H 4.847869 7.102477 6.268468 9.801000 6.920234 42 H 7.580139 9.971450 9.579793 13.920801 10.586206 43 H 6.474693 8.684834 8.601672 13.554852 9.808983 44 H 3.044553 4.662527 4.599544 9.535187 5.743932 45 H 2.631908 3.930006 3.455319 7.854174 4.314580 46 H 2.745156 4.782287 4.140406 8.473150 5.014361 47 H 2.699075 4.526446 4.395808 9.382380 5.560928 48 H 3.427887 5.713583 5.374947 10.150561 6.475041 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398741 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782563 2.404152 1.382314 0.000000 26 C 8.015509 9.053792 8.999347 7.884716 6.674144 27 C 8.706528 9.618807 9.369067 8.138623 7.046373 28 C 10.083518 11.000287 10.732598 9.483809 8.412461 29 C 10.820374 11.833889 11.693968 10.504729 9.356092 30 C 10.279684 11.387057 11.407479 10.316208 9.085423 31 C 8.923714 10.050480 10.126332 9.084707 7.825766 32 H 8.967109 9.530797 9.244695 8.346195 7.705321 33 H 8.978121 10.028425 10.214496 9.380086 8.252345 34 H 5.149025 6.027435 5.843903 4.703072 3.517474 35 H 6.802509 8.064229 8.377822 7.511465 6.139641 36 H 2.909781 4.235106 5.267328 5.289125 4.294386 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399787 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141432 40 H 3.386450 3.862178 3.383943 2.136441 1.079648 41 H 8.286237 9.086864 8.705004 7.418141 6.423308 42 H 11.894929 12.899781 12.734092 11.525446 10.396528 43 H 10.990623 12.148203 12.253381 11.212066 9.951448 44 H 6.708047 7.877719 8.206475 7.445220 6.197400 45 H 5.310738 6.356152 6.568038 5.796419 4.630668 46 H 6.362620 7.338397 7.212651 6.061846 4.842132 47 H 6.749157 7.894677 8.044881 7.085410 5.784820 48 H 7.780648 8.868302 8.852766 7.736803 6.467256 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783550 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138004 5.136966 5.711861 6.258374 6.253994 33 H 3.394636 4.308585 4.738336 4.449562 3.558715 34 H 3.181729 3.591590 4.973239 5.855001 5.614895 35 H 2.709738 3.938252 4.876728 4.949922 4.039021 36 H 7.234991 8.256512 9.528803 9.938571 9.113654 37 H 8.326365 9.154259 10.513627 11.135886 10.473007 38 H 10.034470 10.646314 12.028704 12.830251 12.335282 39 H 8.100592 8.172234 9.469093 10.584140 10.535666 40 H 5.845216 6.097158 7.445367 8.444277 8.269817 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899037 4.197841 5.176414 5.237206 4.263611 45 H 3.443739 4.433329 5.668826 6.124738 5.451741 46 H 3.360043 3.611666 4.716545 5.485219 5.324338 47 H 3.995924 4.610997 5.522544 5.912968 5.448131 48 H 2.664143 3.038842 3.795240 4.214884 3.949857 31 32 33 34 35 31 C 0.000000 32 H 5.716687 0.000000 33 H 2.932551 4.152789 0.000000 34 H 4.416178 5.389059 5.246804 0.000000 35 H 2.804369 7.004368 4.399139 3.488493 0.000000 36 H 7.763783 9.349465 8.016280 5.250132 5.199812 37 H 9.098943 9.416241 9.050825 5.696646 6.828914 38 H 10.984154 10.352374 10.832853 7.057484 8.936650 39 H 9.376935 8.350109 9.752490 4.963590 8.037999 40 H 7.066917 7.169613 7.724356 2.690465 5.584985 41 H 3.358331 5.064331 5.007942 3.154420 4.414020 42 H 3.376739 6.941850 5.223341 6.904352 5.947249 43 H 2.129389 6.932638 3.785543 6.532424 4.530594 44 H 2.972104 5.153433 2.541024 3.533777 2.451124 45 H 4.130978 4.682553 3.704981 2.395643 3.255624 46 H 4.353294 7.438518 6.392391 2.552617 3.054035 47 H 4.500947 8.579548 6.691706 3.836890 2.508507 48 H 3.199561 7.594895 5.775307 3.652361 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263469 0.000000 38 H 4.686106 2.449296 0.000000 39 H 6.304113 4.943525 4.291544 0.000000 40 H 4.768872 4.285825 4.942319 2.465970 0.000000 41 H 8.175733 8.844729 10.138067 7.347787 5.422087 42 H 10.993776 12.213886 13.900918 11.566140 9.465795 43 H 9.610536 11.099393 13.062756 11.485271 9.182085 44 H 5.522519 6.719740 8.685228 7.982696 5.776779 45 H 4.826604 5.503611 7.206828 6.318058 4.271816 46 H 5.799905 6.801973 8.358403 6.287511 3.971082 47 H 5.429620 6.936438 8.818259 7.500123 5.133514 48 H 6.718172 8.072321 9.856954 7.990616 5.625259 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657839 6.246670 4.715723 0.000000 45 H 4.478368 7.181621 6.118491 1.767061 0.000000 46 H 3.371370 6.436873 6.187923 4.651677 4.332076 47 H 4.720073 6.816397 6.074737 4.766617 4.906495 48 H 3.315710 5.103964 4.705257 4.427658 4.777055 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632768359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234243495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000015 -0.000024 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 942. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 942. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3327 2859. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 4 cycles NFock= 4 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 0.000000255 0.000005757 0.000002248 2 9 0.000002972 0.000004332 0.000001997 3 9 -0.000002753 -0.000002504 -0.000001345 4 8 -0.000001170 -0.000001374 -0.000000617 5 7 0.000004599 -0.000001367 -0.000000092 6 7 0.000004452 -0.000003649 -0.000000696 7 7 0.000007581 -0.000003177 -0.000000503 8 7 -0.000001407 0.000001318 0.000000229 9 7 -0.000003669 -0.000007558 -0.000003355 10 6 0.000006424 -0.000004656 -0.000001189 11 6 0.000006629 -0.000001028 0.000000673 12 6 0.000003281 0.000000612 0.000000589 13 6 0.000000236 0.000000945 0.000000231 14 6 -0.000001173 0.000003129 0.000001130 15 6 -0.000004087 0.000003456 0.000000823 16 6 -0.000001046 0.000003330 0.000001002 17 6 -0.000000239 0.000004193 0.000001648 18 6 -0.000001178 0.000001632 0.000000661 19 6 -0.000003147 -0.000005973 -0.000002642 20 6 -0.000001660 -0.000000220 -0.000000265 21 6 -0.000000844 0.000000014 -0.000000115 22 6 -0.000001420 -0.000001841 -0.000000870 23 6 -0.000002759 -0.000004006 -0.000001817 24 6 -0.000003463 -0.000004280 -0.000002158 25 6 -0.000002990 -0.000002377 -0.000001296 26 6 0.000000042 0.000000896 0.000000256 27 6 -0.000001485 -0.000000810 -0.000000335 28 6 -0.000001382 -0.000000789 -0.000000505 29 6 -0.000000149 0.000001059 0.000000381 30 6 0.000001290 0.000002734 0.000001383 31 6 0.000001673 0.000002409 0.000001205 32 1 0.000006674 -0.000006799 -0.000001825 33 1 0.000006977 0.000000857 0.000001163 34 1 -0.000001341 -0.000001196 -0.000000670 35 1 -0.000000063 0.000004772 0.000001880 36 1 0.000000152 0.000004919 0.000001940 37 1 0.000000197 0.000001661 0.000000639 38 1 -0.000000755 -0.000001675 -0.000000763 39 1 -0.000004481 -0.000005950 -0.000002835 40 1 -0.000003580 -0.000002567 -0.000001441 41 1 -0.000002305 -0.000002328 -0.000001169 42 1 -0.000000200 0.000001032 0.000000350 43 1 0.000002434 0.000004197 0.000001892 44 1 0.000004242 0.000002383 0.000001462 45 1 0.000003182 0.000000079 0.000000384 46 1 -0.000005153 0.000001775 0.000000069 47 1 -0.000005084 0.000005112 0.000001380 48 1 -0.000004308 0.000003520 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007581 RMS 0.000002835 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 0.000000069 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= -6.00D-11 DEPred=-4.49D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.11960706D-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: 0.46446 0.53554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 -0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 -0.00000 0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 0.00000 2.56233 R12 2.49198 0.00000 -0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19099 0.00000 -0.00000 0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 -0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92502 0.00000 -0.00000 0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94835 -0.00000 0.00000 -0.00000 0.00000 2.94836 R22 2.86643 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 -0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.195062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103278 6.707131 2 9 0 -1.697541 11.031075 3.033325 3 9 0 2.321367 9.169074 -0.074002 4 8 0 1.177218 8.315199 4.492723 5 7 0 1.079592 11.286784 4.980640 6 7 0 2.365603 11.070318 5.324556 7 7 0 2.158128 13.025398 4.211691 8 7 0 -0.480596 7.326326 6.511785 9 7 0 3.577262 4.015162 12.028417 10 6 0 2.968219 12.140233 4.843170 11 6 0 0.976823 12.448665 4.315890 12 6 0 0.046932 10.313848 5.240963 13 6 0 0.063463 9.133606 4.239663 14 6 0 -1.258229 8.319403 4.395990 15 6 0 -1.262763 7.089754 3.487166 16 6 0 -1.428026 7.895494 5.824427 17 6 0 -2.170556 7.374858 8.072373 18 6 0 -0.877251 7.027811 7.795489 19 6 0 2.820839 4.525234 11.312938 20 6 0 0.069064 6.385242 8.712452 21 6 0 -0.209559 6.270285 10.078504 22 6 0 0.686218 5.659417 10.933962 23 6 0 1.889849 5.153202 10.432467 24 6 0 2.181557 5.265173 9.070341 25 6 0 1.275845 5.875785 8.223209 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221432 9.171281 1.995196 28 6 0 1.317935 9.627574 0.693812 29 6 0 0.424514 10.533188 0.153490 30 6 0 -0.603797 11.000368 0.960243 31 6 0 -0.697582 10.542477 2.259118 32 1 0 4.028987 12.289534 4.958786 33 1 0 0.036850 12.824724 3.947811 34 1 0 0.991240 7.853610 5.328401 35 1 0 -2.085157 8.975313 4.125430 36 1 0 -2.727372 7.232264 8.982116 37 1 0 -1.127923 6.671708 10.482408 38 1 0 0.464197 5.577238 11.987847 39 1 0 3.110988 4.872933 8.683940 40 1 0 1.495158 5.957234 7.169212 41 1 0 1.937575 8.464194 2.381880 42 1 0 0.535068 10.864579 -0.868052 43 1 0 -1.328199 11.713692 0.596327 44 1 0 -0.907534 10.831560 5.209666 45 1 0 0.199272 9.921143 6.243410 46 1 0 -0.412466 6.452168 3.721731 47 1 0 -2.178392 6.518455 3.627674 48 1 0 -1.197902 7.387587 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849855 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646904 4.215455 4.784679 0.000000 5 N 5.382713 3.401454 5.619262 3.012957 0.000000 6 N 6.202351 4.664806 5.723732 3.113661 1.348688 7 N 7.487710 4.498006 5.767586 4.819454 2.185705 8 N 2.551095 5.225495 7.390487 2.793355 4.523695 9 N 9.328335 12.568145 13.213956 9.002068 10.430052 10 C 7.364664 5.125923 5.781417 4.238087 2.077062 11 C 6.296873 3.287363 5.642222 4.142097 1.342544 12 C 3.966889 2.903665 5.893421 2.414954 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752944 3.991117 5.463650 2.909703 5.033106 16 C 1.731130 4.206513 7.104323 2.955822 4.301275 17 C 1.711847 6.243690 9.474175 4.990564 5.951927 18 C 2.538372 6.275126 8.760425 4.097131 5.467308 19 C 8.171536 11.458347 12.307604 7.973748 9.425948 20 C 3.975418 7.546995 9.488117 4.770624 6.242812 21 C 4.688142 8.632135 10.857345 6.107846 7.267419 22 C 6.059573 9.846679 11.669048 6.984542 8.201466 23 C 6.748998 10.107722 11.256079 6.766581 8.246196 24 C 6.283996 9.205356 9.943791 5.591596 7.362049 25 C 4.971912 7.896387 8.987912 4.458362 6.311234 26 C 5.204205 2.363694 3.615463 2.349699 2.869734 27 C 6.352235 3.613440 2.343382 2.640544 3.661741 28 C 7.503112 4.066477 1.344111 4.021673 4.602899 29 C 7.741097 3.611712 2.347469 4.931022 4.929342 30 C 6.834070 2.344119 3.602760 4.781272 4.368000 31 C 5.531434 1.355745 4.055088 3.669419 3.334521 32 H 8.284251 6.171243 6.162969 4.913769 3.115271 33 H 6.208580 2.657362 5.895572 4.683287 2.125866 34 H 4.138295 4.753230 5.717136 0.972631 3.451872 35 H 2.844977 2.359893 6.090174 3.348693 4.011224 36 H 2.442323 7.132996 10.547714 6.047580 6.851563 37 H 4.410409 8.649704 11.382979 6.625033 7.512755 38 H 6.752954 10.705181 12.721579 8.011349 9.059722 39 H 7.106797 9.642308 9.786821 5.758034 7.679744 40 H 4.915242 7.283045 7.966347 3.581156 5.776387 41 H 6.501206 4.497481 2.583701 2.248555 3.931502 42 H 8.765043 4.498112 2.587686 5.970729 5.889140 43 H 7.270204 2.557605 4.499306 5.745326 5.020151 44 H 3.696803 2.323871 6.411459 3.345485 2.051426 45 H 3.625120 3.890307 6.706607 2.569112 2.057796 46 H 4.223709 4.805383 5.409529 2.567569 5.213885 47 H 3.538255 4.576921 6.401251 3.903425 5.931437 48 H 4.648440 3.724792 4.678697 3.272052 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688253 0.000000 9 N 9.807400 12.012473 7.606790 0.000000 10 C 1.318938 1.355924 6.152423 10.863493 0.000000 11 C 2.201354 1.318697 5.760589 11.720467 2.082982 12 C 2.440383 3.587347 3.289158 9.909904 3.468117 13 C 3.198077 4.419779 2.953778 9.960419 4.223936 14 C 4.643482 5.818234 2.463231 10.008117 5.715030 15 C 5.690864 6.889071 3.133062 10.287465 6.726611 16 C 4.972021 6.463539 1.301552 8.865629 6.189317 17 C 6.464028 8.097591 2.300816 7.744369 7.716447 18 C 5.741383 7.617624 1.376351 6.843714 7.045615 19 C 8.882910 11.095931 6.465033 1.159422 9.993389 20 C 6.221083 8.289314 2.455748 5.377765 7.516407 21 C 7.229924 9.255107 3.729634 4.819518 8.483118 22 C 7.972680 10.080334 4.867822 3.501363 9.181844 23 C 7.831306 10.037006 5.070820 2.586418 9.012309 24 C 6.911186 9.155770 4.228666 3.501533 8.108900 25 C 6.047556 8.245464 2.849232 4.820586 7.316563 26 C 3.620640 4.165661 4.409835 11.310034 4.258075 27 C 4.000013 4.543618 5.167237 11.523933 4.469552 28 C 4.962147 4.962520 6.509936 12.848229 5.123872 29 C 5.549437 5.068088 7.178517 13.908212 5.571905 30 C 5.279153 4.722381 6.658332 13.739681 5.397751 31 C 4.365619 4.258230 5.336281 12.502774 4.761119 32 H 2.094545 2.144705 6.883428 10.892610 1.077444 33 H 3.224353 2.147027 6.088850 12.467521 3.140560 34 H 3.498013 5.418123 1.960798 8.143182 4.745422 35 H 5.063221 5.866523 3.314885 10.914362 6.005703 36 H 7.351653 8.954634 3.340567 7.705719 8.582470 37 H 7.626003 9.512592 4.075954 5.620155 8.859128 38 H 8.842439 10.900142 5.825736 3.483232 10.019453 39 H 7.088628 9.347280 4.861776 3.484066 8.221043 40 H 5.504912 7.690605 2.492033 5.631933 6.768298 41 H 3.954040 4.919496 4.919188 10.748866 4.542405 42 H 6.460772 5.753890 8.246988 14.916044 6.337632 43 H 6.034423 5.190945 7.413506 14.629546 6.056140 44 H 3.283843 3.899636 3.763570 10.633534 4.107116 45 H 2.618756 4.195402 2.695797 8.930719 3.814721 46 H 5.622635 7.074981 2.924584 9.531944 6.711239 47 H 6.651824 7.841352 3.442857 10.486492 7.718124 48 H 5.879547 6.795511 4.132776 11.228138 6.760835 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439426 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866895 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892122 2.503785 1.499654 2.477765 17 C 7.054125 4.644545 4.772180 3.903883 4.682894 18 C 6.703049 4.263538 4.238304 3.656495 4.325981 19 C 10.730324 8.835807 8.880960 8.881367 9.192132 20 C 7.544461 5.242678 5.249703 4.912691 5.438172 21 C 8.531566 6.310150 6.508857 6.131033 6.725066 22 C 9.485633 7.381236 7.567791 7.321304 7.829379 23 C 9.563990 7.548530 7.584861 7.508280 7.869333 24 C 8.698204 6.686544 6.541143 6.558201 6.809132 25 C 7.652406 5.486385 5.286957 5.200039 5.508934 26 C 3.289891 2.527690 1.516852 2.516199 3.004240 27 C 4.023270 3.635920 2.525856 3.555028 3.567907 28 C 4.603733 4.771059 3.793516 4.696174 4.572019 29 C 4.615156 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383985 3.832053 4.406837 4.702391 31 C 3.266114 3.081879 2.546893 3.134103 3.707941 32 H 3.123194 4.454180 5.118828 6.635761 7.563464 33 H 1.077242 2.824330 3.702733 4.709141 5.898395 34 H 4.705307 2.636689 1.919508 2.479206 3.009012 35 H 4.634239 2.753524 2.157469 1.089601 2.153845 36 H 7.918685 5.584725 5.821918 4.936883 5.688574 37 H 8.707993 6.489854 6.815586 6.306851 7.009020 38 H 10.312043 8.254091 8.534794 8.253637 8.805208 39 H 9.001458 7.130643 6.869669 7.025292 7.144960 40 H 7.109768 4.979517 4.552071 4.566371 4.737742 41 H 4.532047 3.894882 2.722456 3.780312 3.654163 42 H 5.438541 6.153182 5.413634 6.115879 6.037336 43 H 4.437168 5.042143 4.676266 5.095442 5.453626 44 H 2.639065 1.086283 2.183298 2.663830 4.134527 45 H 3.272352 1.087347 2.157234 2.846548 4.213216 46 H 6.183941 4.175126 2.772160 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818477 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446752 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191997 5.722688 10.257943 6.734673 27 C 4.828072 7.187823 6.530111 10.533954 7.362846 28 C 6.071541 8.466844 7.874734 11.876802 8.739049 29 C 6.522948 8.911685 8.507785 12.898494 9.517753 30 C 5.829227 8.135198 7.910536 12.682026 9.047037 31 C 4.500166 6.782138 6.560226 11.426205 7.714653 32 H 7.059455 8.501929 7.733291 10.105405 8.039382 33 H 5.474016 7.182318 7.017436 11.440158 8.010603 34 H 2.469948 4.213732 3.203081 7.088032 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825402 2.718414 2.721980 4.570541 2.155825 38 H 6.851464 5.050178 4.634599 2.667578 3.396647 39 H 6.157543 5.876083 4.619404 2.667717 3.397234 40 H 3.756368 4.032718 2.677066 4.580231 2.144417 41 H 4.847867 7.102471 6.268461 9.800987 6.920225 42 H 7.580137 9.971447 9.579791 13.920796 10.586203 43 H 6.474692 8.684832 8.601673 13.554859 9.808987 44 H 3.044558 4.662522 4.599555 9.535221 5.743953 45 H 2.631900 3.929982 3.455318 7.854207 4.314594 46 H 2.745156 4.782292 4.140398 8.473120 5.014344 47 H 2.699076 4.526459 4.395804 9.382352 5.560915 48 H 3.427887 5.713589 5.374942 10.150537 6.475029 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015500 9.053785 8.999348 7.884726 6.674153 27 C 8.706515 9.618794 9.369060 8.138624 7.046375 28 C 10.083505 11.000273 10.732589 9.483808 8.412461 29 C 10.820365 11.833880 11.693964 10.504732 9.356096 30 C 10.279679 11.387053 11.407482 10.316218 9.085433 31 C 8.923710 10.050478 10.126338 9.084720 7.825779 32 H 8.967059 9.530755 9.244691 8.346228 7.705350 33 H 8.978128 10.028440 10.214529 9.380132 8.252387 34 H 5.149011 6.027424 5.843901 4.703081 3.517486 35 H 6.802509 8.064229 8.377822 7.511466 6.139642 36 H 2.909785 4.235109 5.267328 5.289122 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079649 41 H 8.286220 9.086846 8.704992 7.418137 6.423306 42 H 11.894919 12.899772 12.734087 11.525447 10.396530 43 H 10.990620 12.148203 12.253388 11.212078 9.951459 44 H 6.708054 7.877733 8.206506 7.445264 6.197443 45 H 5.310730 6.356155 6.568067 5.796469 4.630717 46 H 6.362611 7.338381 7.212623 6.061809 4.842098 47 H 6.749156 7.894668 8.044856 7.085372 5.784784 48 H 7.780642 8.868290 8.852745 7.736775 6.467231 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138028 5.136996 5.711902 6.258421 6.254037 33 H 3.394609 4.308548 4.738297 4.449527 3.558689 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234985 8.256507 9.528799 9.938567 9.113651 37 H 8.326349 9.154240 10.513609 11.135871 10.472996 38 H 10.034459 10.646297 12.028687 12.830238 12.335275 39 H 8.100608 8.172241 9.469096 10.584148 10.535681 40 H 5.845235 6.097169 7.445375 8.444287 8.269832 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899035 4.197838 5.176411 5.237203 4.263608 45 H 3.443740 4.433331 5.668829 6.124741 5.451743 46 H 3.360042 3.611665 4.716543 5.485217 5.324336 47 H 3.995923 4.610996 5.522543 5.912965 5.448127 48 H 2.664141 3.038841 3.795238 4.214880 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716719 0.000000 33 H 2.932530 4.152789 0.000000 34 H 4.416178 5.389057 5.246795 0.000000 35 H 2.804369 7.004376 4.399139 3.488491 0.000000 36 H 7.763779 9.349414 8.016281 5.250122 5.199814 37 H 9.098931 9.416161 9.050815 5.696624 6.828914 38 H 10.984148 10.352311 10.832860 7.057469 8.936650 39 H 9.376954 8.350177 9.752549 4.963608 8.038000 40 H 7.066936 7.169679 7.724409 2.690495 5.584986 41 H 3.358331 5.064353 5.007906 3.154417 4.414021 42 H 3.376739 6.941902 5.223306 6.904351 5.947249 43 H 2.129389 6.932683 3.785525 6.532424 4.530593 44 H 2.972101 5.153432 2.541031 3.533783 2.451126 45 H 4.130979 4.682547 3.704988 2.395651 3.255617 46 H 4.353292 7.438524 6.392375 2.552610 3.054035 47 H 4.500944 8.579555 6.691698 3.836885 2.508507 48 H 3.199558 7.594911 5.775288 3.652356 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263479 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304110 4.943526 4.291544 0.000000 40 H 4.768866 4.285825 4.942319 2.465971 0.000000 41 H 8.175726 8.844706 10.138045 7.347789 5.422096 42 H 10.993773 12.213871 13.900905 11.566146 9.465803 43 H 9.610533 11.099384 13.062752 11.485289 9.182101 44 H 5.522511 6.719728 8.685234 7.982752 5.776834 45 H 4.826575 5.503579 7.206820 6.318125 4.271886 46 H 5.799913 6.801972 8.358392 6.287465 3.971034 47 H 5.429636 6.936451 8.818257 7.500074 5.133462 48 H 6.718181 8.072322 9.856946 7.990581 5.625226 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246667 4.715720 0.000000 45 H 4.478371 7.181624 6.118492 1.767061 0.000000 46 H 3.371370 6.436871 6.187920 4.651679 4.332074 47 H 4.720073 6.816394 6.074734 4.766619 4.906490 48 H 3.315711 5.103960 4.705252 4.427658 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631064173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232539350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000009 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2991 2888. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000123 0.000005775 0.000002265 2 9 0.000002919 0.000004344 0.000002038 3 9 -0.000002846 -0.000002469 -0.000001277 4 8 -0.000001091 -0.000001340 -0.000000651 5 7 0.000004936 -0.000001270 0.000000090 6 7 0.000004674 -0.000003767 -0.000000939 7 7 0.000007459 -0.000003107 -0.000000335 8 7 -0.000001444 0.000001292 0.000000322 9 7 -0.000003697 -0.000007497 -0.000003387 10 6 0.000006296 -0.000004890 -0.000001055 11 6 0.000006496 -0.000000900 0.000000379 12 6 0.000003218 0.000000590 0.000000616 13 6 0.000000266 0.000000690 0.000000347 14 6 -0.000001168 0.000003228 0.000001122 15 6 -0.000004125 0.000003441 0.000000849 16 6 -0.000000924 0.000003205 0.000001167 17 6 -0.000000312 0.000004126 0.000001556 18 6 -0.000001082 0.000001755 0.000000498 19 6 -0.000003156 -0.000006011 -0.000002618 20 6 -0.000001626 -0.000000240 -0.000000253 21 6 -0.000000908 0.000000006 -0.000000106 22 6 -0.000001418 -0.000001865 -0.000000894 23 6 -0.000002671 -0.000004022 -0.000001918 24 6 -0.000003477 -0.000004247 -0.000002081 25 6 -0.000002925 -0.000002375 -0.000001293 26 6 0.000000203 0.000000813 0.000000360 27 6 -0.000001267 -0.000000905 -0.000000539 28 6 -0.000001337 -0.000000830 -0.000000452 29 6 -0.000000103 0.000001023 0.000000376 30 6 0.000001358 0.000002781 0.000001192 31 6 0.000001370 0.000002711 0.000001202 32 1 0.000006692 -0.000006793 -0.000001848 33 1 0.000006935 0.000000898 0.000001171 34 1 -0.000001361 -0.000001195 -0.000000631 35 1 -0.000000125 0.000004831 0.000001850 36 1 0.000000144 0.000004941 0.000001940 37 1 0.000000191 0.000001612 0.000000645 38 1 -0.000000779 -0.000001700 -0.000000722 39 1 -0.000004486 -0.000005907 -0.000002827 40 1 -0.000003566 -0.000002546 -0.000001407 41 1 -0.000002362 -0.000002303 -0.000001179 42 1 -0.000000213 0.000001035 0.000000367 43 1 0.000002443 0.000004187 0.000001923 44 1 0.000004085 0.000002398 0.000001411 45 1 0.000003181 0.000000069 0.000000416 46 1 -0.000005125 0.000001775 0.000000085 47 1 -0.000005081 0.000005111 0.000001379 48 1 -0.000004315 0.000003541 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007497 RMS 0.000002833 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 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= -4.27D-11 DEPred=-4.20D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.57645415D-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= 2.22221172D-03 Skip linear search -- no minimum in search direction. 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 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 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-0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000009 0.000004 NO Predicted change in Energy=-1.289295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902638 8.103270 6.707128 2 9 0 -1.697537 11.031079 3.033331 3 9 0 2.321362 9.169073 -0.074005 4 8 0 1.177217 8.315193 4.492719 5 7 0 1.079597 11.286779 4.980639 6 7 0 2.365610 11.070309 5.324544 7 7 0 2.158132 13.025395 4.211691 8 7 0 -0.480596 7.326327 6.511786 9 7 0 3.577265 4.015176 12.028424 10 6 0 2.968225 12.140225 4.843160 11 6 0 0.976826 12.448664 4.315895 12 6 0 0.046938 10.313844 5.240964 13 6 0 0.063463 9.133604 4.239662 14 6 0 -1.258230 8.319404 4.395990 15 6 0 -1.262769 7.089756 3.487164 16 6 0 -1.428027 7.895492 5.824427 17 6 0 -2.170560 7.374849 8.072370 18 6 0 -0.877253 7.027808 7.795488 19 6 0 2.820841 4.525245 11.312943 20 6 0 0.069062 6.385242 8.712452 21 6 0 -0.209567 6.270275 10.078503 22 6 0 0.686212 5.659410 10.933962 23 6 0 1.889850 5.153209 10.432470 24 6 0 2.181564 5.265190 9.070346 25 6 0 1.275851 5.875798 8.223213 26 6 0 0.192923 9.629565 2.812041 27 6 0 1.221430 9.171279 1.995193 28 6 0 1.317933 9.627574 0.693811 29 6 0 0.424513 10.533192 0.153492 30 6 0 -0.603795 11.000374 0.960246 31 6 0 -0.697581 10.542480 2.259121 32 1 0 4.028994 12.289523 4.958769 33 1 0 0.036851 12.824727 3.947825 34 1 0 0.991239 7.853606 5.328399 35 1 0 -2.085157 8.975316 4.125432 36 1 0 -2.727377 7.232253 8.982112 37 1 0 -1.127936 6.671687 10.482404 38 1 0 0.464185 5.577223 11.987845 39 1 0 3.111001 4.872961 8.683948 40 1 0 1.495169 5.957255 7.169218 41 1 0 1.937571 8.464189 2.381876 42 1 0 0.535067 10.864585 -0.868050 43 1 0 -1.328196 11.713700 0.596332 44 1 0 -0.907528 10.831558 5.209671 45 1 0 0.199279 9.921138 6.243410 46 1 0 -0.412473 6.452168 3.721727 47 1 0 -2.178400 6.518459 3.627673 48 1 0 -1.197909 7.387590 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849858 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646906 4.215455 4.784679 0.000000 5 N 5.382722 3.401451 5.619260 3.012958 0.000000 6 N 6.202362 4.664801 5.723722 3.113659 1.348688 7 N 7.487718 4.498001 5.767587 4.819458 2.185704 8 N 2.551095 5.225494 7.390489 2.793355 4.523693 9 N 9.328336 12.568140 13.213960 9.002068 10.430044 10 C 7.364674 5.125917 5.781409 4.238088 2.077062 11 C 6.296879 3.287361 5.642227 4.142102 1.342544 12 C 3.966897 2.903664 5.893421 2.414955 1.442483 13 C 3.993461 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752939 3.991117 5.463651 2.909703 5.033106 16 C 1.731130 4.206513 7.104324 2.955823 4.301277 17 C 1.711847 6.243691 9.474176 4.990566 5.951934 18 C 2.538372 6.275125 8.760427 4.097132 5.467310 19 C 8.171537 11.458342 12.307608 7.973748 9.425940 20 C 3.975418 7.546993 9.488119 4.770625 6.242810 21 C 4.688142 8.632135 10.857350 6.107850 7.267425 22 C 6.059573 9.846678 11.669053 6.984546 8.201469 23 C 6.748998 10.107718 11.256082 6.766582 8.246190 24 C 6.283997 9.205350 9.943792 5.591592 7.362036 25 C 4.971913 7.896381 8.987913 4.458358 6.311221 26 C 5.204207 2.363694 3.615463 2.349699 2.869733 27 C 6.352237 3.613441 2.343382 2.640544 3.661740 28 C 7.503113 4.066477 1.344111 4.021673 4.602897 29 C 7.741098 3.611712 2.347469 4.931022 4.929339 30 C 6.834072 2.344119 3.602761 4.781272 4.367997 31 C 5.531437 1.355745 4.055088 3.669419 3.334518 32 H 8.284262 6.171236 6.162957 4.913770 3.115271 33 H 6.208583 2.657363 5.895584 4.683293 2.125866 34 H 4.138298 4.753230 5.717136 0.972631 3.451872 35 H 2.844977 2.359893 6.090174 3.348693 4.011223 36 H 2.442323 7.132997 10.547715 6.047583 6.851571 37 H 4.410409 8.649707 11.382986 6.625041 7.512769 38 H 6.752954 10.705182 12.721585 8.011355 9.059730 39 H 7.106797 9.642299 9.786820 5.758028 7.679724 40 H 4.915243 7.283037 7.966345 3.581147 5.776366 41 H 6.501207 4.497481 2.583701 2.248555 3.931502 42 H 8.765044 4.498112 2.587686 5.970729 5.889136 43 H 7.270206 2.557605 4.499306 5.745326 5.020147 44 H 3.696809 2.323872 6.411460 3.345485 2.051426 45 H 3.625130 3.890307 6.706606 2.569112 2.057796 46 H 4.223704 4.805383 5.409529 2.567568 5.213885 47 H 3.538247 4.576921 6.401252 3.903424 5.931436 48 H 4.648436 3.724793 4.678697 3.272052 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688251 0.000000 9 N 9.807396 12.012465 7.606790 0.000000 10 C 1.318938 1.355924 6.152422 10.863488 0.000000 11 C 2.201354 1.318697 5.760587 11.720457 2.082982 12 C 2.440383 3.587346 3.289155 9.909896 3.468117 13 C 3.198074 4.419781 2.953776 9.960417 4.223935 14 C 4.643480 5.818234 2.463231 10.008119 5.715029 15 C 5.690862 6.889072 3.133065 10.287473 6.726610 16 C 4.972024 6.463540 1.301552 8.865629 6.189319 17 C 6.464039 8.097597 2.300816 7.744370 7.716457 18 C 5.741389 7.617626 1.376351 6.843714 7.045620 19 C 8.882906 11.095924 6.465034 1.159422 9.993385 20 C 6.221086 8.289313 2.455748 5.377766 7.516409 21 C 7.229937 9.255114 3.729635 4.819518 8.483130 22 C 7.972690 10.080338 4.867823 3.501363 9.181853 23 C 7.831304 10.037001 5.070821 2.586418 9.012307 24 C 6.911173 9.155756 4.228666 3.501534 8.108887 25 C 6.047545 8.245451 2.849232 4.820586 7.316552 26 C 3.620633 4.165661 4.409835 11.310033 4.258070 27 C 4.000005 4.543620 5.167238 11.523935 4.469547 28 C 4.962137 4.962520 6.509937 12.848231 5.123864 29 C 5.549427 5.068085 7.178517 13.908213 5.571895 30 C 5.279143 4.722377 6.658332 13.739680 5.397741 31 C 4.365612 4.258227 5.336280 12.502771 4.761112 32 H 2.094545 2.144705 6.883428 10.892607 1.077444 33 H 3.224353 2.147027 6.088846 12.467509 3.140560 34 H 3.498013 5.418125 1.960798 8.143182 4.745423 35 H 5.063219 5.866522 3.314885 10.914362 6.005701 36 H 7.351666 8.954642 3.340567 7.705719 8.582482 37 H 7.626025 9.512607 4.075955 5.620155 8.859149 38 H 8.842454 10.900152 5.825736 3.483232 10.019468 39 H 7.088606 9.347258 4.861776 3.484066 8.221020 40 H 5.504890 7.690585 2.492032 5.631934 6.768276 41 H 3.954033 4.919499 4.919189 10.748870 4.542401 42 H 6.460761 5.753886 8.246988 14.916045 6.337621 43 H 6.034414 5.190939 7.413505 14.629543 6.056130 44 H 3.283844 3.899635 3.763565 10.633524 4.107116 45 H 2.618759 4.195402 2.695793 8.930709 3.814723 46 H 5.622632 7.074983 2.924589 9.531954 6.711239 47 H 6.651822 7.841352 3.442861 10.486502 7.718122 48 H 5.879543 6.795511 4.132779 11.228146 6.760832 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439429 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866897 3.896908 2.549992 1.529058 0.000000 16 C 5.365665 2.892122 2.503785 1.499654 2.477765 17 C 7.054129 4.644549 4.772182 3.903882 4.682892 18 C 6.703049 4.263538 4.238304 3.656495 4.325982 19 C 10.730315 8.835799 8.880958 8.881369 9.192139 20 C 7.544458 5.242674 5.249703 4.912692 5.438176 21 C 8.531569 6.310152 6.508860 6.131034 6.725067 22 C 9.485634 7.381236 7.567793 7.321305 7.829382 23 C 9.563983 7.548524 7.584860 7.508281 7.869339 24 C 8.698190 6.686532 6.541138 6.558202 6.809141 25 C 7.652393 5.486373 5.286952 5.200040 5.508942 26 C 3.289894 2.527690 1.516852 2.516199 3.004240 27 C 4.023275 3.635920 2.525856 3.555029 3.567907 28 C 4.603737 4.771059 3.793516 4.696174 4.572020 29 C 4.615158 5.106178 4.334281 5.072600 5.081096 30 C 3.981995 4.383985 3.832053 4.406837 4.702392 31 C 3.266114 3.081878 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824331 3.702738 4.709142 5.898399 34 H 4.705309 2.636688 1.919508 2.479207 3.009014 35 H 4.634238 2.753524 2.157468 1.089601 2.153844 36 H 7.918690 5.584730 5.821920 4.936882 5.688571 37 H 8.708003 6.489863 6.815592 6.306852 7.009019 38 H 10.312048 8.254095 8.534797 8.253638 8.805209 39 H 9.001438 7.130626 6.869661 7.025292 7.144971 40 H 7.109749 4.979498 4.552062 4.566372 4.737753 41 H 4.532053 3.894882 2.722456 3.780312 3.654163 42 H 5.438543 6.153182 5.413634 6.115879 6.037337 43 H 4.437166 5.042142 4.676266 5.095443 5.453627 44 H 2.639064 1.086283 2.183298 2.663829 4.134526 45 H 3.272351 1.087347 2.157234 2.846550 4.213217 46 H 6.183943 4.175126 2.772160 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088348 48 H 5.818479 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014987 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191999 5.722688 10.257942 6.734673 27 C 4.828072 7.187825 6.530112 10.533955 7.362848 28 C 6.071542 8.466846 7.874735 11.876804 8.739051 29 C 6.522949 8.911686 8.507786 12.898495 9.517754 30 C 5.829227 8.135200 7.910537 12.682025 9.047037 31 C 4.500167 6.782139 6.560226 11.426203 7.714652 32 H 7.059458 8.501941 7.733297 10.105404 8.039387 33 H 5.474016 7.182318 7.017433 11.440147 8.010598 34 H 2.469949 4.213734 3.203083 7.088033 3.802410 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825402 2.718412 2.721981 4.570541 2.155825 38 H 6.851465 5.050177 4.634599 2.667579 3.396647 39 H 6.157543 5.876083 4.619404 2.667717 3.397234 40 H 3.756368 4.032719 2.677067 4.580231 2.144418 41 H 4.847868 7.102473 6.268463 9.800990 6.920227 42 H 7.580138 9.971448 9.579792 13.920797 10.586203 43 H 6.474693 8.684834 8.601673 13.554857 9.808986 44 H 3.044556 4.662524 4.599553 9.535211 5.743948 45 H 2.631902 3.929989 3.455319 7.854197 4.314590 46 H 2.745156 4.782290 4.140400 8.473129 5.014349 47 H 2.699075 4.526455 4.395805 9.382361 5.560919 48 H 3.427887 5.713587 5.374943 10.150544 6.475033 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015503 9.053787 8.999348 7.884722 6.674150 27 C 8.706519 9.618798 9.369061 8.138623 7.046374 28 C 10.083509 11.000277 10.732591 9.483807 8.412460 29 C 10.820368 11.833883 11.693965 10.504731 9.356094 30 C 10.279681 11.387055 11.407481 10.316214 9.085429 31 C 8.923712 10.050479 10.126336 9.084716 7.825775 32 H 8.967074 9.530768 9.244692 8.346216 7.705339 33 H 8.978127 10.028437 10.214519 9.380118 8.252374 34 H 5.149015 6.027427 5.843902 4.703078 3.517482 35 H 6.802510 8.064230 8.377822 7.511466 6.139641 36 H 2.909784 4.235108 5.267328 5.289123 4.294384 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286225 9.086851 8.704995 7.418137 6.423306 42 H 11.894922 12.899775 12.734088 11.525446 10.396529 43 H 10.990622 12.148204 12.253386 11.212074 9.951456 44 H 6.708053 7.877730 8.206498 7.445251 6.197430 45 H 5.310734 6.356155 6.568059 5.796454 4.630702 46 H 6.362613 7.338385 7.212631 6.061821 4.842108 47 H 6.749156 7.894671 8.044863 7.085384 5.784795 48 H 7.780643 8.868293 8.852752 7.736783 6.467239 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783550 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138021 5.136987 5.711891 6.258408 6.254025 33 H 3.394617 4.308558 4.738308 4.449537 3.558696 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234987 8.256508 9.528800 9.938569 9.113652 37 H 8.326354 9.154246 10.513615 11.135876 10.473000 38 H 10.034463 10.646302 12.028692 12.830243 12.335278 39 H 8.100602 8.172237 9.469094 10.584145 10.535676 40 H 5.845228 6.097165 7.445371 8.444283 8.269826 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899035 4.197839 5.176412 5.237203 4.263609 45 H 3.443740 4.433331 5.668828 6.124740 5.451742 46 H 3.360042 3.611665 4.716544 5.485217 5.324336 47 H 3.995924 4.610996 5.522543 5.912966 5.448128 48 H 2.664142 3.038842 3.795238 4.214881 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716710 0.000000 33 H 2.932536 4.152789 0.000000 34 H 4.416178 5.389058 5.246797 0.000000 35 H 2.804369 7.004374 4.399139 3.488492 0.000000 36 H 7.763781 9.349429 8.016282 5.250125 5.199813 37 H 9.098936 9.416186 9.050820 5.696631 6.828914 38 H 10.984150 10.352331 10.832860 7.057474 8.936650 39 H 9.376948 8.350154 9.752530 4.963602 8.038000 40 H 7.066930 7.169656 7.724392 2.690485 5.584985 41 H 3.358331 5.064347 5.007916 3.154418 4.414021 42 H 3.376739 6.941887 5.223316 6.904351 5.947249 43 H 2.129389 6.932670 3.785530 6.532424 4.530594 44 H 2.972102 5.153432 2.541029 3.533782 2.451125 45 H 4.130979 4.682549 3.704986 2.395649 3.255619 46 H 4.353293 7.438522 6.392380 2.552612 3.054035 47 H 4.500945 8.579553 6.691700 3.836886 2.508507 48 H 3.199558 7.594907 5.775293 3.652357 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263475 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304111 4.943526 4.291545 0.000000 40 H 4.768868 4.285825 4.942319 2.465971 0.000000 41 H 8.175728 8.844713 10.138051 7.347787 5.422092 42 H 10.993774 12.213876 13.900909 11.566143 9.465800 43 H 9.610535 11.099388 13.062754 11.485283 9.182096 44 H 5.522514 6.719734 8.685234 7.982735 5.776816 45 H 4.826584 5.503590 7.206824 6.318104 4.271863 46 H 5.799910 6.801972 8.358395 6.287479 3.971049 47 H 5.429631 6.936446 8.818257 7.500089 5.133478 48 H 6.718178 8.072322 9.856948 7.990591 5.625236 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246668 4.715721 0.000000 45 H 4.478370 7.181623 6.118492 1.767061 0.000000 46 H 3.371370 6.436871 6.187921 4.651678 4.332075 47 H 4.720073 6.816395 6.074735 4.766619 4.906491 48 H 3.315711 5.103961 4.705253 4.427658 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631374968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232850134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000002 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2733. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2733. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2902 2702. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000144 0.000005781 0.000002249 2 9 0.000002943 0.000004337 0.000002020 3 9 -0.000002777 -0.000002499 -0.000001326 4 8 -0.000001115 -0.000001370 -0.000000645 5 7 0.000004689 -0.000001339 0.000000041 6 7 0.000004607 -0.000003737 -0.000000848 7 7 0.000007558 -0.000003161 -0.000000350 8 7 -0.000001489 0.000001277 0.000000340 9 7 -0.000003667 -0.000007538 -0.000003358 10 6 0.000006364 -0.000004696 -0.000001153 11 6 0.000006573 -0.000000985 0.000000467 12 6 0.000003199 0.000000589 0.000000601 13 6 0.000000254 0.000000867 0.000000286 14 6 -0.000001149 0.000003200 0.000001108 15 6 -0.000004111 0.000003429 0.000000836 16 6 -0.000000943 0.000003245 0.000001094 17 6 -0.000000198 0.000004108 0.000001579 18 6 -0.000001115 0.000001719 0.000000599 19 6 -0.000003162 -0.000005989 -0.000002635 20 6 -0.000001656 -0.000000213 -0.000000292 21 6 -0.000000829 -0.000000007 -0.000000141 22 6 -0.000001428 -0.000001844 -0.000000872 23 6 -0.000002764 -0.000003985 -0.000001872 24 6 -0.000003468 -0.000004262 -0.000002144 25 6 -0.000003000 -0.000002362 -0.000001268 26 6 0.000000075 0.000000900 0.000000320 27 6 -0.000001367 -0.000000859 -0.000000441 28 6 -0.000001433 -0.000000743 -0.000000488 29 6 -0.000000104 0.000001018 0.000000388 30 6 0.000001364 0.000002727 0.000001293 31 6 0.000001562 0.000002546 0.000001191 32 1 0.000006668 -0.000006801 -0.000001840 33 1 0.000006961 0.000000880 0.000001170 34 1 -0.000001337 -0.000001207 -0.000000630 35 1 -0.000000112 0.000004807 0.000001868 36 1 0.000000149 0.000004941 0.000001932 37 1 0.000000188 0.000001633 0.000000655 38 1 -0.000000756 -0.000001690 -0.000000757 39 1 -0.000004476 -0.000005934 -0.000002827 40 1 -0.000003560 -0.000002564 -0.000001414 41 1 -0.000002326 -0.000002326 -0.000001172 42 1 -0.000000213 0.000001028 0.000000378 43 1 0.000002431 0.000004196 0.000001906 44 1 0.000004182 0.000002371 0.000001427 45 1 0.000003186 0.000000087 0.000000396 46 1 -0.000005146 0.000001784 0.000000077 47 1 -0.000005081 0.000005107 0.000001377 48 1 -0.000004314 0.000003531 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007558 RMS 0.000002834 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 0.000000029 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= 5.00D-12 DEPred=-1.29D-12 R=-3.88D+00 Trust test=-3.88D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.81785633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 -0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 D12 -3.07198 0.00000 0.00000 0.00000 0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34687 -0.00000 0.00000 -0.00002 -0.00002 -1.34688 D15 2.79772 -0.00000 0.00000 -0.00002 -0.00002 2.79770 D16 0.75078 -0.00000 0.00000 -0.00002 -0.00002 0.75076 D17 1.70848 -0.00000 0.00000 -0.00001 -0.00001 1.70847 D18 -0.43012 -0.00000 0.00000 -0.00002 -0.00002 -0.43014 D19 -2.47706 -0.00000 0.00000 -0.00002 -0.00002 -2.47708 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D26 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 -0.00000 -0.00000 -3.13866 D28 0.01064 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000026 0.000004 NO Predicted change in Energy=-9.417514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902628 8.103294 6.707137 2 9 0 -1.697549 11.031067 3.033315 3 9 0 2.321377 9.169076 -0.073994 4 8 0 1.177220 8.315210 4.492730 5 7 0 1.079582 11.286792 4.980643 6 7 0 2.365589 11.070334 5.324578 7 7 0 2.158122 13.025403 4.211691 8 7 0 -0.480595 7.326324 6.511784 9 7 0 3.577259 4.015139 12.028405 10 6 0 2.968208 12.140247 4.843190 11 6 0 0.976818 12.448667 4.315880 12 6 0 0.046923 10.313855 5.240961 13 6 0 0.063461 9.133611 4.239664 14 6 0 -1.258227 8.319402 4.395990 15 6 0 -1.262754 7.089750 3.487169 16 6 0 -1.428024 7.895496 5.824428 17 6 0 -2.170549 7.374873 8.072379 18 6 0 -0.877248 7.027816 7.795491 19 6 0 2.820837 4.525216 11.312929 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209546 6.270303 10.078507 22 6 0 0.686230 5.659429 10.933962 23 6 0 1.889848 5.153191 10.432460 24 6 0 2.181545 5.265144 9.070330 25 6 0 1.275835 5.875762 8.223201 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221437 9.171285 1.995200 28 6 0 1.317941 9.627573 0.693815 29 6 0 0.424517 10.533181 0.153488 30 6 0 -0.603798 11.000359 0.960236 31 6 0 -0.697585 10.542471 2.259112 32 1 0 4.028974 12.289552 4.958818 33 1 0 0.036848 12.824718 3.947786 34 1 0 0.991240 7.853618 5.328406 35 1 0 -2.085157 8.975308 4.125427 36 1 0 -2.727362 7.232285 8.982125 37 1 0 -1.127899 6.671745 10.482416 38 1 0 0.464218 5.577264 11.987850 39 1 0 3.110966 4.872885 8.683924 40 1 0 1.495138 5.957197 7.169201 41 1 0 1.937582 8.464202 2.381889 42 1 0 0.535072 10.864569 -0.868055 43 1 0 -1.328204 11.713678 0.596315 44 1 0 -0.907544 10.831565 5.209658 45 1 0 0.199257 9.921153 6.243409 46 1 0 -0.412454 6.452169 3.721739 47 1 0 -2.178381 6.518448 3.627677 48 1 0 -1.197891 7.387581 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646899 4.215455 4.784679 0.000000 5 N 5.382698 3.401461 5.619265 3.012953 0.000000 6 N 6.202331 4.664816 5.723751 3.113663 1.348688 7 N 7.487697 4.498015 5.767583 4.819446 2.185705 8 N 2.551095 5.225499 7.390485 2.793355 4.523699 9 N 9.328335 12.568154 13.213947 9.002067 10.430066 10 C 7.364645 5.125935 5.781431 4.238085 2.077062 11 C 6.296862 3.287369 5.642212 4.142089 1.342544 12 C 3.966875 2.903666 5.893422 2.414954 1.442483 13 C 3.993452 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752952 3.991116 5.463650 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301273 17 C 1.711847 6.243688 9.474173 4.990559 5.951915 18 C 2.538372 6.275128 8.760422 4.097128 5.467305 19 C 8.171536 11.458355 12.307596 7.973747 9.425960 20 C 3.975418 7.547000 9.488112 4.770622 6.242814 21 C 4.688143 8.632135 10.857336 6.107837 7.267409 22 C 6.059573 9.846681 11.669038 6.984535 8.201460 23 C 6.748997 10.107729 11.256071 6.766580 8.246205 24 C 6.283995 9.205367 9.943787 5.591601 7.362072 25 C 4.971911 7.896398 8.987910 4.458369 6.311255 26 C 5.204202 2.363694 3.615463 2.349699 2.869737 27 C 6.352233 3.613440 2.343382 2.640544 3.661743 28 C 7.503111 4.066477 1.344111 4.021673 4.602903 29 C 7.741096 3.611711 2.347469 4.931022 4.929347 30 C 6.834067 2.344118 3.602760 4.781272 4.368007 31 C 5.531431 1.355745 4.055088 3.669419 3.334527 32 H 8.284231 6.171256 6.162991 4.913769 3.115271 33 H 6.208574 2.657362 5.895550 4.683276 2.125866 34 H 4.138290 4.753231 5.717134 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011225 36 H 2.442323 7.132993 10.547712 6.047575 6.851548 37 H 4.410411 8.649698 11.382968 6.625020 7.512731 38 H 6.752956 10.705181 12.721566 8.011339 9.059710 39 H 7.106795 9.642323 9.786820 5.758045 7.679779 40 H 4.915240 7.283060 7.966349 3.581173 5.776422 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765042 4.498112 2.587686 5.970729 5.889145 43 H 7.270201 2.557605 4.499306 5.745326 5.020159 44 H 3.696792 2.323870 6.411457 3.345485 2.051426 45 H 3.625099 3.890307 6.706609 2.569113 2.057795 46 H 4.223717 4.805383 5.409529 2.567570 5.213884 47 H 3.538269 4.576920 6.401251 3.903426 5.931437 48 H 4.648448 3.724791 4.678697 3.272052 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688256 0.000000 9 N 9.807407 12.012486 7.606789 0.000000 10 C 1.318938 1.355924 6.152423 10.863500 0.000000 11 C 2.201354 1.318696 5.760594 11.720484 2.082982 12 C 2.440382 3.587347 3.289165 9.909919 3.468117 13 C 3.198082 4.419777 2.953780 9.960423 4.223938 14 C 4.643484 5.818234 2.463230 10.008115 5.715032 15 C 5.690869 6.889071 3.133055 10.287452 6.726614 16 C 4.972017 6.463537 1.301552 8.865628 6.189313 17 C 6.464007 8.097579 2.300816 7.744369 7.716428 18 C 5.741373 7.617621 1.376351 6.843714 7.045606 19 C 8.882915 11.095943 6.465033 1.159422 9.993394 20 C 6.221077 8.289315 2.455748 5.377765 7.516401 21 C 7.229901 9.255094 3.729633 4.819519 8.483095 22 C 7.972662 10.080326 4.867821 3.501363 9.181826 23 C 7.831308 10.037015 5.070819 2.586418 9.012311 24 C 6.911206 9.155793 4.228666 3.501534 8.108921 25 C 6.047575 8.245484 2.849232 4.820586 7.316582 26 C 3.620653 4.165661 4.409836 11.310035 4.258085 27 C 4.000029 4.543615 5.167236 11.523929 4.469563 28 C 4.962166 4.962519 6.509935 12.848224 5.123887 29 C 5.549456 5.068093 7.178516 13.908211 5.571923 30 C 5.279170 4.722390 6.658333 13.739684 5.397768 31 C 4.365634 4.258237 5.336282 12.502778 4.761133 32 H 2.094545 2.144705 6.883426 10.892613 1.077444 33 H 3.224353 2.147027 6.088857 12.467542 3.140560 34 H 3.498015 5.418120 1.960797 8.143182 4.745421 35 H 5.063224 5.866526 3.314886 10.914362 6.005707 36 H 7.351628 8.954620 3.340567 7.705719 8.582447 37 H 7.625964 9.512565 4.075952 5.620156 8.859089 38 H 8.842411 10.900126 5.825734 3.483232 10.019425 39 H 7.088665 9.347316 4.861776 3.484066 8.221080 40 H 5.504951 7.690640 2.492033 5.631934 6.768335 41 H 3.954053 4.919489 4.919185 10.748859 4.542411 42 H 6.460792 5.753896 8.246987 14.916042 6.337651 43 H 6.034439 5.190957 7.413507 14.629550 6.056158 44 H 3.283842 3.899637 3.763580 10.633553 4.107116 45 H 2.618752 4.195403 2.695804 8.930737 3.814719 46 H 5.622639 7.074978 2.924576 9.531927 6.711241 47 H 6.651827 7.841352 3.442850 10.486477 7.718126 48 H 5.879555 6.795511 4.132770 11.228124 6.760841 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439422 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503784 1.499654 2.477765 17 C 7.054118 4.644536 4.772176 3.903883 4.682898 18 C 6.703050 4.263539 4.238303 3.656494 4.325978 19 C 10.730339 8.835820 8.880963 8.881365 9.192120 20 C 7.544466 5.242684 5.249704 4.912690 5.438166 21 C 8.531559 6.310145 6.508852 6.131031 6.725064 22 C 9.485632 7.381237 7.567788 7.321302 7.829374 23 C 9.564003 7.548542 7.584864 7.508278 7.869322 24 C 8.698228 6.686566 6.541151 6.558200 6.809117 25 C 7.652428 5.486406 5.286965 5.200038 5.508920 26 C 3.289886 2.527691 1.516852 2.516199 3.004240 27 C 4.023262 3.635921 2.525856 3.555029 3.567907 28 C 4.603726 4.771060 3.793516 4.696174 4.572019 29 C 4.615153 5.106180 4.334281 5.072600 5.081095 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118832 6.635763 7.563469 33 H 1.077242 2.824330 3.702725 4.709138 5.898389 34 H 4.705304 2.636692 1.919509 2.479205 3.009009 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918676 5.584714 5.821913 4.936883 5.688579 37 H 8.707974 6.489839 6.815575 6.306848 7.009022 38 H 10.312035 8.254086 8.534788 8.253635 8.805205 39 H 9.001492 7.130673 6.869681 7.025290 7.144941 40 H 7.109801 4.979548 4.552087 4.566370 4.737722 41 H 4.532037 3.894882 2.722456 3.780313 3.654163 42 H 5.438538 6.153183 5.413634 6.115879 6.037335 43 H 4.437172 5.042144 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183298 2.663831 4.134528 45 H 3.272354 1.087347 2.157234 2.846546 4.213214 46 H 6.183936 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818474 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734673 27 C 4.828071 7.187821 6.530108 10.533950 7.362843 28 C 6.071541 8.466842 7.874731 11.876797 8.739046 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682029 9.047038 31 C 4.500166 6.782136 6.560227 11.426209 7.714655 32 H 7.059450 8.501906 7.733278 10.105406 8.039373 33 H 5.474018 7.182317 7.017441 11.440177 8.010613 34 H 2.469945 4.213726 3.203077 7.088032 3.802407 35 H 2.117646 4.259943 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677065 4.580232 2.144417 41 H 4.847866 7.102468 6.268458 9.800980 6.920220 42 H 7.580137 9.971446 9.579789 13.920794 10.586201 43 H 6.474692 8.684831 8.601674 13.554863 9.808988 44 H 3.044560 4.662518 4.599561 9.535239 5.743964 45 H 2.631896 3.929968 3.455317 7.854224 4.314601 46 H 2.745155 4.782295 4.140394 8.473103 5.014334 47 H 2.699076 4.526467 4.395803 9.382337 5.560908 48 H 3.427887 5.713593 5.374940 10.150525 6.475023 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999349 7.884731 6.674159 27 C 8.706507 9.618787 9.369056 8.138625 7.046377 28 C 10.083498 11.000266 10.732585 9.483807 8.412462 29 C 10.820359 11.833875 11.693962 10.504734 9.356098 30 C 10.279676 11.387051 11.407483 10.316223 9.085438 31 C 8.923707 10.050477 10.126341 9.084727 7.825786 32 H 8.967030 9.530730 9.244689 8.346247 7.705367 33 H 8.978129 10.028446 10.214545 9.380157 8.252409 34 H 5.149003 6.027417 5.843900 4.703086 3.517492 35 H 6.802509 8.064230 8.377823 7.511467 6.139642 36 H 2.909788 4.235111 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286210 9.086836 8.704985 7.418135 6.423306 42 H 11.894914 12.899766 12.734085 11.525448 10.396532 43 H 10.990618 12.148202 12.253391 11.212085 9.951466 44 H 6.708056 7.877740 8.206522 7.445288 6.197466 45 H 5.310725 6.356156 6.568082 5.796496 4.630743 46 H 6.362606 7.338373 7.212608 6.061789 4.842079 47 H 6.749156 7.894664 8.044843 7.085351 5.784764 48 H 7.780639 8.868284 8.852734 7.736760 6.467217 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138040 5.137011 5.711924 6.258446 6.254059 33 H 3.394595 4.308529 4.738277 4.449509 3.558676 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234981 8.256504 9.528796 9.938566 9.113649 37 H 8.326339 9.154229 10.513598 11.135862 10.472988 38 H 10.034452 10.646287 12.028677 12.830231 12.335270 39 H 8.100617 8.172245 9.469099 10.584153 10.535690 40 H 5.845246 6.097176 7.445380 8.444294 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197837 5.176410 5.237201 4.263606 45 H 3.443741 4.433333 5.668831 6.124742 5.451743 46 H 3.360043 3.611665 4.716543 5.485216 5.324335 47 H 3.995923 4.610996 5.522542 5.912964 5.448126 48 H 2.664141 3.038841 3.795237 4.214879 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716736 0.000000 33 H 2.932519 4.152789 0.000000 34 H 4.416178 5.389056 5.246790 0.000000 35 H 2.804369 7.004381 4.399139 3.488490 0.000000 36 H 7.763777 9.349386 8.016279 5.250116 5.199814 37 H 9.098924 9.416115 9.050806 5.696612 6.828913 38 H 10.984144 10.352275 10.832861 7.057460 8.936650 39 H 9.376965 8.350215 9.752582 4.963619 8.038001 40 H 7.066948 7.169716 7.724440 2.690512 5.584986 41 H 3.358331 5.064364 5.007887 3.154416 4.414022 42 H 3.376739 6.941929 5.223288 6.904350 5.947250 43 H 2.129389 6.932706 3.785517 6.532424 4.530593 44 H 2.972100 5.153431 2.541034 3.533787 2.451126 45 H 4.130979 4.682544 3.704991 2.395656 3.255614 46 H 4.353292 7.438527 6.392367 2.552606 3.054035 47 H 4.500943 8.579559 6.691693 3.836881 2.508507 48 H 3.199556 7.594920 5.775278 3.652352 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175723 8.844694 10.138033 7.347791 5.422102 42 H 10.993772 12.213863 13.900897 11.566150 9.465808 43 H 9.610532 11.099378 13.062749 11.485299 9.182111 44 H 5.522505 6.719720 8.685235 7.982783 5.776864 45 H 4.826559 5.503559 7.206814 6.318161 4.271925 46 H 5.799917 6.801972 8.358386 6.287441 3.971008 47 H 5.429646 6.936459 8.818257 7.500047 5.133434 48 H 6.718186 8.072323 9.856942 7.990562 5.625207 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715719 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371371 6.436870 6.187919 4.651680 4.332073 47 H 4.720074 6.816393 6.074732 4.766621 4.906488 48 H 3.315711 5.103959 4.705251 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630211193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231686393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000009 0.000005797 0.000002270 2 9 0.000002882 0.000004357 0.000002075 3 9 -0.000002875 -0.000002465 -0.000001244 4 8 -0.000001042 -0.000001356 -0.000000697 5 7 0.000004968 -0.000001266 0.000000173 6 7 0.000004830 -0.000003814 -0.000001015 7 7 0.000007482 -0.000003119 -0.000000233 8 7 -0.000001514 0.000001271 0.000000435 9 7 -0.000003718 -0.000007476 -0.000003411 10 6 0.000006229 -0.000004907 -0.000001055 11 6 0.000006436 -0.000000835 0.000000239 12 6 0.000003119 0.000000568 0.000000615 13 6 0.000000278 0.000000663 0.000000445 14 6 -0.000001149 0.000003248 0.000001079 15 6 -0.000004119 0.000003409 0.000000850 16 6 -0.000000800 0.000003150 0.000001243 17 6 -0.000000240 0.000004058 0.000001534 18 6 -0.000001039 0.000001812 0.000000411 19 6 -0.000003044 -0.000006095 -0.000002503 20 6 -0.000001632 -0.000000232 -0.000000294 21 6 -0.000000895 -0.000000002 -0.000000155 22 6 -0.000001499 -0.000001841 -0.000000851 23 6 -0.000002721 -0.000003978 -0.000001984 24 6 -0.000003463 -0.000004221 -0.000002175 25 6 -0.000002969 -0.000002351 -0.000001261 26 6 0.000000221 0.000000797 0.000000438 27 6 -0.000001158 -0.000000947 -0.000000647 28 6 -0.000001400 -0.000000768 -0.000000480 29 6 -0.000000054 0.000000966 0.000000410 30 6 0.000001433 0.000002773 0.000001093 31 6 0.000001290 0.000002815 0.000001174 32 1 0.000006686 -0.000006803 -0.000001856 33 1 0.000006918 0.000000914 0.000001176 34 1 -0.000001371 -0.000001191 -0.000000609 35 1 -0.000000166 0.000004866 0.000001838 36 1 0.000000131 0.000004957 0.000001929 37 1 0.000000183 0.000001585 0.000000658 38 1 -0.000000775 -0.000001720 -0.000000713 39 1 -0.000004468 -0.000005898 -0.000002812 40 1 -0.000003546 -0.000002542 -0.000001380 41 1 -0.000002373 -0.000002309 -0.000001171 42 1 -0.000000226 0.000001031 0.000000400 43 1 0.000002438 0.000004189 0.000001939 44 1 0.000004074 0.000002386 0.000001391 45 1 0.000003184 0.000000071 0.000000426 46 1 -0.000005131 0.000001792 0.000000090 47 1 -0.000005085 0.000005111 0.000001381 48 1 -0.000004321 0.000003553 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007482 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000051 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= 2.73D-11 DEPred=-9.42D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.95172950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.444051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902645 8.103255 6.707122 2 9 0 -1.697531 11.031086 3.033339 3 9 0 2.321352 9.169071 -0.074012 4 8 0 1.177215 8.315184 4.492713 5 7 0 1.079607 11.286772 4.980637 6 7 0 2.365623 11.070294 5.324525 7 7 0 2.158138 13.025390 4.211690 8 7 0 -0.480596 7.326329 6.511787 9 7 0 3.577268 4.015197 12.028435 10 6 0 2.968236 12.140212 4.843143 11 6 0 0.976832 12.448663 4.315903 12 6 0 0.046946 10.313838 5.240966 13 6 0 0.063464 9.133600 4.239661 14 6 0 -1.258232 8.319405 4.395990 15 6 0 -1.262778 7.089760 3.487161 16 6 0 -1.428028 7.895491 5.824426 17 6 0 -2.170566 7.374834 8.072364 18 6 0 -0.877256 7.027803 7.795487 19 6 0 2.820843 4.525261 11.312953 20 6 0 0.069060 6.385242 8.712453 21 6 0 -0.209580 6.270257 10.078500 22 6 0 0.686200 5.659397 10.933962 23 6 0 1.889850 5.153220 10.432476 24 6 0 2.181576 5.265218 9.070356 25 6 0 1.275862 5.875821 8.223220 26 6 0 0.192922 9.629564 2.812041 27 6 0 1.221425 9.171276 1.995190 28 6 0 1.317927 9.627574 0.693808 29 6 0 0.424510 10.533198 0.153494 30 6 0 -0.603794 11.000382 0.960253 31 6 0 -0.697578 10.542485 2.259126 32 1 0 4.029007 12.289505 4.958740 33 1 0 0.036854 12.824731 3.947847 34 1 0 0.991239 7.853599 5.328394 35 1 0 -2.085156 8.975322 4.125436 36 1 0 -2.727386 7.232232 8.982104 37 1 0 -1.127959 6.671650 10.482396 38 1 0 0.464164 5.577196 11.987842 39 1 0 3.111022 4.873007 8.683963 40 1 0 1.495189 5.957291 7.169229 41 1 0 1.937564 8.464182 2.381868 42 1 0 0.535063 10.864593 -0.868047 43 1 0 -1.328193 11.713713 0.596342 44 1 0 -0.907518 10.831554 5.209678 45 1 0 0.199292 9.921129 6.243410 46 1 0 -0.412483 6.452168 3.721721 47 1 0 -2.178410 6.518466 3.627671 48 1 0 -1.197920 7.387596 2.442192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849864 0.000000 3 F 8.626117 5.410560 0.000000 4 O 4.646911 4.215455 4.784679 0.000000 5 N 5.382737 3.401446 5.619258 3.012961 0.000000 6 N 6.202382 4.664792 5.723706 3.113657 1.348688 7 N 7.487732 4.497993 5.767589 4.819464 2.185704 8 N 2.551095 5.225490 7.390491 2.793355 4.523689 9 N 9.328336 12.568133 13.213969 9.002069 10.430033 10 C 7.364692 5.125908 5.781397 4.238089 2.077062 11 C 6.296891 3.287356 5.642234 4.142108 1.342544 12 C 3.966911 2.903664 5.893420 2.414955 1.442483 13 C 3.993467 2.856006 4.868993 1.405091 2.493540 14 C 2.844670 3.066433 5.789324 2.437370 3.822638 15 C 3.752930 3.991117 5.463650 2.909702 5.033105 16 C 1.731131 4.206513 7.104325 2.955824 4.301279 17 C 1.711847 6.243693 9.474178 4.990571 5.951946 18 C 2.538372 6.275124 8.760430 4.097135 5.467313 19 C 8.171537 11.458336 12.307617 7.973750 9.425930 20 C 3.975418 7.546989 9.488124 4.770628 6.242808 21 C 4.688141 8.632136 10.857358 6.107858 7.267436 22 C 6.059572 9.846677 11.669062 6.984553 8.201475 23 C 6.748998 10.107712 11.256089 6.766583 8.246182 24 C 6.283997 9.205339 9.943796 5.591587 7.362014 25 C 4.971914 7.896372 8.987915 4.458352 6.311201 26 C 5.204211 2.363694 3.615463 2.349699 2.869730 27 C 6.352239 3.613441 2.343382 2.640544 3.661738 28 C 7.503114 4.066477 1.344111 4.021673 4.602894 29 C 7.741100 3.611712 2.347469 4.931022 4.929334 30 C 6.834075 2.344119 3.602760 4.781272 4.367991 31 C 5.531441 1.355745 4.055088 3.669419 3.334512 32 H 8.284282 6.171225 6.162937 4.913769 3.115271 33 H 6.208591 2.657363 5.895603 4.683303 2.125866 34 H 4.138303 4.753229 5.717137 0.972631 3.451872 35 H 2.844977 2.359893 6.090174 3.348693 4.011221 36 H 2.442322 7.133000 10.547717 6.047588 6.851586 37 H 4.410407 8.649713 11.382997 6.625053 7.512793 38 H 6.752953 10.705184 12.721597 8.011365 9.059743 39 H 7.106799 9.642286 9.786821 5.758017 7.679691 40 H 4.915246 7.283024 7.966342 3.581131 5.776332 41 H 6.501209 4.497481 2.583701 2.248555 3.931502 42 H 8.765045 4.498112 2.587686 5.970729 5.889131 43 H 7.270209 2.557605 4.499306 5.745327 5.020141 44 H 3.696821 2.323872 6.411461 3.345485 2.051426 45 H 3.625150 3.890308 6.706605 2.569111 2.057797 46 H 4.223697 4.805383 5.409529 2.567567 5.213885 47 H 3.538233 4.576922 6.401252 3.903424 5.931436 48 H 4.648428 3.724793 4.678697 3.272052 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688248 0.000000 9 N 9.807390 12.012453 7.606791 0.000000 10 C 1.318938 1.355924 6.152422 10.863482 0.000000 11 C 2.201354 1.318697 5.760582 11.720443 2.082982 12 C 2.440383 3.587347 3.289148 9.909884 3.468117 13 C 3.198070 4.419782 2.953775 9.960415 4.223933 14 C 4.643478 5.818234 2.463232 10.008121 5.715027 15 C 5.690857 6.889073 3.133071 10.287485 6.726607 16 C 4.972028 6.463542 1.301551 8.865630 6.189323 17 C 6.464059 8.097609 2.300816 7.744370 7.716475 18 C 5.741398 7.617629 1.376351 6.843715 7.045628 19 C 8.882902 11.095914 6.465035 1.159422 9.993381 20 C 6.221091 8.289312 2.455749 5.377766 7.516414 21 C 7.229959 9.255127 3.729635 4.819519 8.483151 22 C 7.972707 10.080347 4.867824 3.501363 9.181870 23 C 7.831303 10.036993 5.070821 2.586418 9.012305 24 C 6.911153 9.155734 4.228666 3.501534 8.108866 25 C 6.047526 8.245431 2.849232 4.820587 7.316533 26 C 3.620622 4.165660 4.409834 11.310033 4.258062 27 C 3.999991 4.543622 5.167239 11.523939 4.469537 28 C 4.962121 4.962519 6.509938 12.848237 5.123851 29 C 5.549410 5.068081 7.178518 13.908215 5.571879 30 C 5.279129 4.722369 6.658331 13.739679 5.397726 31 C 4.365599 4.258221 5.336279 12.502769 4.761100 32 H 2.094545 2.144705 6.883429 10.892605 1.077444 33 H 3.224353 2.147026 6.088840 12.467492 3.140560 34 H 3.498010 5.418128 1.960799 8.143183 4.745423 35 H 5.063216 5.866519 3.314885 10.914362 6.005698 36 H 7.351690 8.954657 3.340567 7.705720 8.582505 37 H 7.626062 9.512634 4.075957 5.620156 8.859186 38 H 8.842481 10.900169 5.825738 3.483232 10.019495 39 H 7.088569 9.347223 4.861776 3.484066 8.220983 40 H 5.504851 7.690550 2.492032 5.631934 6.768239 41 H 3.954022 4.919505 4.919191 10.748877 4.542396 42 H 6.460744 5.753881 8.246989 14.916049 6.337604 43 H 6.034399 5.190928 7.413504 14.629540 6.056114 44 H 3.283845 3.899634 3.763556 10.633508 4.107116 45 H 2.618762 4.195402 2.695786 8.930693 3.814725 46 H 5.622628 7.074986 2.924597 9.531970 6.711237 47 H 6.651819 7.841352 3.442868 10.486517 7.718120 48 H 5.879536 6.795511 4.132784 11.228159 6.760827 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439432 1.547852 0.000000 14 C 4.696029 2.528880 1.560202 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892124 2.503786 1.499655 2.477765 17 C 7.054137 4.644558 4.772186 3.903882 4.682887 18 C 6.703049 4.263538 4.238305 3.656495 4.325984 19 C 10.730302 8.835788 8.880956 8.881371 9.192150 20 C 7.544454 5.242669 5.249702 4.912693 5.438182 21 C 8.531576 6.310157 6.508865 6.131036 6.725069 22 C 9.485636 7.381237 7.567796 7.321307 7.829386 23 C 9.563972 7.548514 7.584858 7.508283 7.869349 24 C 8.698167 6.686511 6.541131 6.558204 6.809155 25 C 7.652372 5.486353 5.286944 5.200041 5.508956 26 C 3.289898 2.527690 1.516852 2.516199 3.004240 27 C 4.023282 3.635920 2.525856 3.555028 3.567907 28 C 4.603743 4.771058 3.793516 4.696174 4.572020 29 C 4.615161 5.106177 4.334281 5.072600 5.081097 30 C 3.981995 4.383984 3.832053 4.406838 4.702393 31 C 3.266113 3.081878 2.546893 3.134104 3.707942 32 H 3.123195 4.454180 5.118822 6.635757 7.563457 33 H 1.077242 2.824331 3.702744 4.709145 5.898405 34 H 4.705312 2.636685 1.919507 2.479208 3.009017 35 H 4.634236 2.753524 2.157468 1.089601 2.153844 36 H 7.918700 5.584741 5.821925 4.936882 5.688565 37 H 8.708023 6.489879 6.815602 6.306854 7.009016 38 H 10.312058 8.254101 8.534804 8.253640 8.805212 39 H 9.001404 7.130598 6.869649 7.025294 7.144989 40 H 7.109716 4.979468 4.552048 4.566373 4.737772 41 H 4.532062 3.894882 2.722456 3.780312 3.654162 42 H 5.438545 6.153181 5.413634 6.115879 6.037337 43 H 4.437163 5.042141 4.676266 5.095443 5.453628 44 H 2.639062 1.086283 2.183298 2.663828 4.134526 45 H 3.272350 1.087347 2.157234 2.846552 4.213219 46 H 6.183947 4.175126 2.772159 2.157894 1.088367 47 H 6.752514 4.686127 3.498494 2.163429 1.088348 48 H 5.818481 4.236239 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423978 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715911 6.598155 5.684296 0.000000 20 C 3.586478 2.530797 1.466024 4.218345 0.000000 21 C 4.714143 3.014986 2.496360 3.708416 1.398908 22 C 5.964682 4.392332 3.763901 2.446753 2.417191 23 C 6.305751 5.195448 4.257306 1.426996 2.791350 24 C 5.521199 4.938381 3.753458 2.446515 2.417699 25 C 4.140568 3.761338 2.479100 3.709100 1.398295 26 C 3.835225 6.192002 5.722690 10.257942 6.734674 27 C 4.828073 7.187827 6.530114 10.533960 7.362851 28 C 6.071542 8.466848 7.874737 11.876809 8.739054 29 C 6.522949 8.911688 8.507787 12.898498 9.517756 30 C 5.829228 8.135202 7.910537 12.682024 9.047037 31 C 4.500167 6.782142 6.560227 11.426201 7.714651 32 H 7.059462 8.501962 7.733308 10.105403 8.039395 33 H 5.474016 7.182321 7.017429 11.440131 8.010589 34 H 2.469951 4.213739 3.203086 7.088034 3.802413 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825403 2.718410 2.721981 4.570542 2.155826 38 H 6.851465 5.050176 4.634599 2.667579 3.396648 39 H 6.157543 5.876085 4.619405 2.667718 3.397234 40 H 3.756369 4.032722 2.677067 4.580231 2.144418 41 H 4.847868 7.102476 6.268466 9.800997 6.920232 42 H 7.580138 9.971449 9.579793 13.920801 10.586205 43 H 6.474693 8.684835 8.601673 13.554854 9.808985 44 H 3.044555 4.662529 4.599548 9.535197 5.743939 45 H 2.631907 3.930003 3.455320 7.854183 4.314584 46 H 2.745156 4.782287 4.140404 8.473144 5.014357 47 H 2.699075 4.526447 4.395807 9.382375 5.560925 48 H 3.427887 5.713584 5.374946 10.150557 6.475039 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015508 9.053792 8.999348 7.884717 6.674145 27 C 8.706526 9.618805 9.369065 8.138622 7.046372 28 C 10.083516 11.000285 10.732596 9.483807 8.412459 29 C 10.820373 11.833888 11.693967 10.504729 9.356091 30 C 10.279685 11.387058 11.407480 10.316209 9.085424 31 C 8.923715 10.050481 10.126334 9.084709 7.825768 32 H 8.967101 9.530791 9.244693 8.346197 7.705322 33 H 8.978128 10.028433 10.214505 9.380095 8.252352 34 H 5.149023 6.027434 5.843903 4.703073 3.517475 35 H 6.802509 8.064229 8.377822 7.511465 6.139641 36 H 2.909782 4.235106 5.267328 5.289125 4.294386 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286234 9.086861 8.705001 7.418139 6.423306 42 H 11.894928 12.899780 12.734091 11.525445 10.396527 43 H 10.990624 12.148205 12.253383 11.212068 9.951450 44 H 6.708053 7.877726 8.206484 7.445229 6.197409 45 H 5.310740 6.356156 6.568046 5.796429 4.630677 46 H 6.362618 7.338393 7.212645 6.061839 4.842126 47 H 6.749155 7.894674 8.044875 7.085403 5.784813 48 H 7.780646 8.868299 8.852762 7.736798 6.467252 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783550 2.376679 1.387995 0.000000 31 C 1.390011 2.373279 2.711004 2.385970 1.380412 32 H 5.138010 5.136974 5.711872 6.258387 6.254005 33 H 3.394629 4.308574 4.738325 4.449552 3.558707 34 H 3.181728 3.591589 4.973239 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949922 4.039021 36 H 7.234990 8.256511 9.528802 9.938570 9.113655 37 H 8.326364 9.154257 10.513625 11.135885 10.473008 38 H 10.034470 10.646312 12.028702 12.830250 12.335283 39 H 8.100593 8.172233 9.469091 10.584140 10.535668 40 H 5.845218 6.097157 7.445366 8.444277 8.269817 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197840 5.176413 5.237205 4.263610 45 H 3.443739 4.433330 5.668827 6.124739 5.451741 46 H 3.360042 3.611665 4.716544 5.485217 5.324337 47 H 3.995924 4.610996 5.522543 5.912967 5.448129 48 H 2.664142 3.038842 3.795239 4.214882 3.949855 31 32 33 34 35 31 C 0.000000 32 H 5.716695 0.000000 33 H 2.932545 4.152789 0.000000 34 H 4.416178 5.389058 5.246801 0.000000 35 H 2.804369 7.004370 4.399139 3.488493 0.000000 36 H 7.763784 9.349455 8.016285 5.250130 5.199812 37 H 9.098943 9.416229 9.050831 5.696643 6.828915 38 H 10.984155 10.352365 10.832861 7.057483 8.936651 39 H 9.376938 8.350116 9.752499 4.963593 8.037999 40 H 7.066919 7.169619 7.724363 2.690468 5.584985 41 H 3.358331 5.064336 5.007932 3.154419 4.414020 42 H 3.376739 6.941863 5.223331 6.904352 5.947249 43 H 2.129389 6.932650 3.785538 6.532424 4.530594 44 H 2.972103 5.153433 2.541026 3.533778 2.451125 45 H 4.130978 4.682552 3.704983 2.395645 3.255622 46 H 4.353293 7.438519 6.392387 2.552616 3.054035 47 H 4.500946 8.579550 6.691704 3.836889 2.508507 48 H 3.199559 7.594899 5.775301 3.652360 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263470 0.000000 38 H 4.686107 2.449297 0.000000 39 H 6.304113 4.943526 4.291545 0.000000 40 H 4.768871 4.285825 4.942319 2.465970 0.000000 41 H 8.175731 8.844725 10.138063 7.347785 5.422086 42 H 10.993776 12.213885 13.900917 11.566139 9.465794 43 H 9.610537 11.099394 13.062758 11.485273 9.182086 44 H 5.522521 6.719743 8.685234 7.982707 5.776788 45 H 4.826600 5.503610 7.206831 6.318070 4.271827 46 H 5.799906 6.801971 8.358400 6.287503 3.971074 47 H 5.429621 6.936438 8.818257 7.500115 5.133505 48 H 6.718173 8.072320 9.856952 7.990610 5.625253 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246669 4.715722 0.000000 45 H 4.478369 7.181621 6.118491 1.767061 0.000000 46 H 3.371369 6.436871 6.187921 4.651677 4.332076 47 H 4.720073 6.816395 6.074736 4.766618 4.906494 48 H 3.315711 5.103962 4.705255 4.427658 4.777054 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704150 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631480252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232955404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000008 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000243 0.000005760 0.000002245 2 9 0.000002992 0.000004328 0.000001984 3 9 -0.000002728 -0.000002514 -0.000001368 4 8 -0.000001170 -0.000001370 -0.000000611 5 7 0.000004591 -0.000001335 -0.000000068 6 7 0.000004471 -0.000003693 -0.000000741 7 7 0.000007568 -0.000003185 -0.000000450 8 7 -0.000001450 0.000001318 0.000000227 9 7 -0.000003654 -0.000007559 -0.000003341 10 6 0.000006423 -0.000004619 -0.000001199 11 6 0.000006639 -0.000001046 0.000000646 12 6 0.000003265 0.000000601 0.000000587 13 6 0.000000240 0.000000950 0.000000199 14 6 -0.000001166 0.000003158 0.000001132 15 6 -0.000004097 0.000003448 0.000000829 16 6 -0.000001027 0.000003305 0.000000987 17 6 -0.000000241 0.000004159 0.000001632 18 6 -0.000001169 0.000001656 0.000000684 19 6 -0.000003240 -0.000005921 -0.000002727 20 6 -0.000001657 -0.000000223 -0.000000245 21 6 -0.000000808 -0.000000008 -0.000000124 22 6 -0.000001368 -0.000001864 -0.000000892 23 6 -0.000002772 -0.000003992 -0.000001832 24 6 -0.000003459 -0.000004294 -0.000002082 25 6 -0.000002988 -0.000002379 -0.000001263 26 6 0.000000034 0.000000932 0.000000228 27 6 -0.000001496 -0.000000811 -0.000000310 28 6 -0.000001389 -0.000000796 -0.000000465 29 6 -0.000000148 0.000001073 0.000000356 30 6 0.000001282 0.000002732 0.000001412 31 6 0.000001677 0.000002399 0.000001222 32 1 0.000006675 -0.000006800 -0.000001830 33 1 0.000006984 0.000000856 0.000001173 34 1 -0.000001322 -0.000001211 -0.000000650 35 1 -0.000000071 0.000004772 0.000001884 36 1 0.000000151 0.000004930 0.000001939 37 1 0.000000194 0.000001657 0.000000649 38 1 -0.000000749 -0.000001676 -0.000000774 39 1 -0.000004488 -0.000005943 -0.000002828 40 1 -0.000003567 -0.000002568 -0.000001446 41 1 -0.000002313 -0.000002323 -0.000001180 42 1 -0.000000201 0.000001036 0.000000341 43 1 0.000002432 0.000004199 0.000001891 44 1 0.000004237 0.000002368 0.000001449 45 1 0.000003185 0.000000088 0.000000391 46 1 -0.000005153 0.000001778 0.000000070 47 1 -0.000005081 0.000005107 0.000001377 48 1 -0.000004311 0.000003521 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007568 RMS 0.000002835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000063 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= -1.41D-11 DEPred=-2.44D-11 R= 5.77D-01 Trust test= 5.77D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-8.08631307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221169D-03 Quartic linear search produced a step of -0.31583. Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 -0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 -0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 -0.00000 0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 -0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 0.00000 2.19099 R16 2.03607 -0.00000 -0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 -0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 -0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 -0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 -0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 -0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 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1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 -0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 -0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 -0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 -0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 -0.00000 0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 0.00000 -0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 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-0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 0.00000 0.00537 D101 3.13377 0.00000 -0.00000 0.00000 0.00000 3.13377 D102 -0.00905 -0.00000 -0.00000 0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02860 0.00000 0.00000 -0.00000 0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 -0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 -0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D115 0.00434 0.00000 -0.00000 0.00000 0.00000 0.00434 D116 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 -0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 -0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.633686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902639 8.103266 6.707127 2 9 0 -1.697534 11.031078 3.033332 3 9 0 2.321365 9.169073 -0.074004 4 8 0 1.177217 8.315189 4.492719 5 7 0 1.079597 11.286779 4.980637 6 7 0 2.365613 11.070309 5.324531 7 7 0 2.158124 13.025400 4.211688 8 7 0 -0.480596 7.326328 6.511787 9 7 0 3.577263 4.015174 12.028425 10 6 0 2.968223 12.140228 4.843147 11 6 0 0.976820 12.448668 4.315899 12 6 0 0.046941 10.313842 5.240965 13 6 0 0.063465 9.133602 4.239663 14 6 0 -1.258230 8.319404 4.395990 15 6 0 -1.262772 7.089757 3.487163 16 6 0 -1.428026 7.895492 5.824427 17 6 0 -2.170561 7.374847 8.072369 18 6 0 -0.877253 7.027807 7.795489 19 6 0 2.820839 4.525244 11.312945 20 6 0 0.069062 6.385242 8.712453 21 6 0 -0.209567 6.270275 10.078503 22 6 0 0.686211 5.659410 10.933963 23 6 0 1.889849 5.153209 10.432471 24 6 0 2.181564 5.265190 9.070347 25 6 0 1.275851 5.875798 8.223214 26 6 0 0.192925 9.629564 2.812042 27 6 0 1.221432 9.171278 1.995194 28 6 0 1.317935 9.627574 0.693812 29 6 0 0.424516 10.533193 0.153494 30 6 0 -0.603792 11.000374 0.960248 31 6 0 -0.697578 10.542479 2.259122 32 1 0 4.028993 12.289527 4.958749 33 1 0 0.036842 12.824731 3.947838 34 1 0 0.991240 7.853604 5.328400 35 1 0 -2.085155 8.975319 4.125434 36 1 0 -2.727379 7.232248 8.982111 37 1 0 -1.127937 6.671687 10.482404 38 1 0 0.464184 5.577223 11.987846 39 1 0 3.111000 4.872960 8.683950 40 1 0 1.495169 5.957255 7.169219 41 1 0 1.937573 8.464188 2.381876 42 1 0 0.535071 10.864587 -0.868048 43 1 0 -1.328193 11.713701 0.596335 44 1 0 -0.907526 10.831554 5.209674 45 1 0 0.199286 9.921136 6.243410 46 1 0 -0.412476 6.452167 3.721725 47 1 0 -2.178403 6.518461 3.627673 48 1 0 -1.197913 7.387592 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849859 0.000000 3 F 8.626118 5.410559 0.000000 4 O 4.646907 4.215455 4.784679 0.000000 5 N 5.382726 3.401447 5.619258 3.012962 0.000000 6 N 6.202371 4.664793 5.723708 3.113661 1.348688 7 N 7.487720 4.497994 5.767587 4.819465 2.185705 8 N 2.551095 5.225491 7.390489 2.793354 4.523693 9 N 9.328336 12.568138 13.213961 9.002068 10.430048 10 C 7.364680 5.125909 5.781398 4.238092 2.077062 11 C 6.296880 3.287356 5.642233 4.142109 1.342544 12 C 3.966901 2.903664 5.893420 2.414955 1.442483 13 C 3.993463 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066431 5.789325 2.437371 3.822638 15 C 3.752936 3.991114 5.463653 2.909703 5.033106 16 C 1.731130 4.206512 7.104325 2.955822 4.301278 17 C 1.711847 6.243691 9.474178 4.990567 5.951937 18 C 2.538372 6.275123 8.760428 4.097132 5.467312 19 C 8.171537 11.458341 12.307609 7.973748 9.425944 20 C 3.975418 7.546991 9.488120 4.770625 6.242813 21 C 4.688142 8.632133 10.857350 6.107850 7.267428 22 C 6.059572 9.846676 11.669053 6.984545 8.201472 23 C 6.748998 10.107716 11.256083 6.766581 8.246193 24 C 6.283996 9.205348 9.943793 5.591591 7.362038 25 C 4.971913 7.896379 8.987913 4.458357 6.311223 26 C 5.204209 2.363694 3.615463 2.349699 2.869731 27 C 6.352238 3.613440 2.343382 2.640544 3.661738 28 C 7.503114 4.066477 1.344111 4.021673 4.602894 29 C 7.741099 3.611712 2.347469 4.931022 4.929334 30 C 6.834073 2.344119 3.602760 4.781272 4.367991 31 C 5.531438 1.355745 4.055088 3.669419 3.334513 32 H 8.284270 6.171227 6.162940 4.913773 3.115271 33 H 6.208580 2.657362 5.895599 4.683302 2.125866 34 H 4.138299 4.753229 5.717137 0.972631 3.451875 35 H 2.844977 2.359891 6.090176 3.348693 4.011219 36 H 2.442323 7.132998 10.547716 6.047584 6.851575 37 H 4.410409 8.649705 11.382986 6.625040 7.512771 38 H 6.752954 10.705180 12.721586 8.011355 9.059733 39 H 7.106797 9.642298 9.786821 5.758027 7.679727 40 H 4.915243 7.283035 7.966345 3.581145 5.776368 41 H 6.501209 4.497480 2.583701 2.248555 3.931501 42 H 8.765045 4.498112 2.587686 5.970729 5.889131 43 H 7.270207 2.557605 4.499306 5.745326 5.020141 44 H 3.696810 2.323873 6.411461 3.345485 2.051426 45 H 3.625138 3.890308 6.706604 2.569111 2.057797 46 H 4.223702 4.805381 5.409531 2.567569 5.213887 47 H 3.538242 4.576919 6.401255 3.903425 5.931436 48 H 4.648433 3.724790 4.678701 3.272053 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850554 6.688253 0.000000 9 N 9.807407 12.012473 7.606791 0.000000 10 C 1.318938 1.355924 6.152426 10.863501 0.000000 11 C 2.201354 1.318697 5.760586 11.720460 2.082982 12 C 2.440383 3.587347 3.289152 9.909894 3.468117 13 C 3.198072 4.419783 2.953775 9.960417 4.223934 14 C 4.643480 5.818234 2.463231 10.008119 5.715029 15 C 5.690861 6.889073 3.133068 10.287476 6.726609 16 C 4.972028 6.463541 1.301552 8.865630 6.189322 17 C 6.464049 8.097600 2.300816 7.744370 7.716465 18 C 5.741397 7.617629 1.376351 6.843715 7.045627 19 C 8.882917 11.095932 6.465034 1.159422 9.993398 20 C 6.221095 8.289317 2.455748 5.377766 7.516418 21 C 7.229947 9.255118 3.729634 4.819519 8.483140 22 C 7.972701 10.080344 4.867823 3.501363 9.181864 23 C 7.831314 10.037007 5.070821 2.586418 9.012318 24 C 6.911182 9.155763 4.228666 3.501534 8.108897 25 C 6.047552 8.245457 2.849232 4.820587 7.316561 26 C 3.620625 4.165660 4.409834 11.310033 4.258064 27 C 3.999994 4.543621 5.167238 11.523935 4.469539 28 C 4.962124 4.962519 6.509937 12.848232 5.123852 29 C 5.549413 5.068080 7.178517 13.908213 5.571881 30 C 5.279131 4.722369 6.658331 13.739679 5.397728 31 C 4.365602 4.258221 5.336278 12.502770 4.761101 32 H 2.094545 2.144705 6.883434 10.892626 1.077444 33 H 3.224353 2.147026 6.088843 12.467508 3.140560 34 H 3.498015 5.418131 1.960797 8.143181 4.745428 35 H 5.063216 5.866517 3.314885 10.914362 6.005697 36 H 7.351678 8.954646 3.340567 7.705719 8.582492 37 H 7.626036 9.512610 4.075955 5.620156 8.859158 38 H 8.842466 10.900157 5.825736 3.483232 10.019480 39 H 7.088613 9.347266 4.861776 3.484066 8.221031 40 H 5.504895 7.690590 2.492032 5.631934 6.768284 41 H 3.954024 4.919504 4.919189 10.748870 4.542397 42 H 6.460746 5.753880 8.246988 14.916045 6.337606 43 H 6.034401 5.190929 7.413504 14.629542 6.056115 44 H 3.283844 3.899634 3.763559 10.633520 4.107116 45 H 2.618761 4.195402 2.695792 8.930707 3.814724 46 H 5.622633 7.074987 2.924592 9.531958 6.711241 47 H 6.651822 7.841352 3.442864 10.486505 7.718122 48 H 5.879540 6.795512 4.132781 11.228149 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439432 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892122 2.503785 1.499654 2.477765 17 C 7.054129 4.644551 4.772183 3.903883 4.682891 18 C 6.703049 4.263537 4.238304 3.656495 4.325983 19 C 10.730317 8.835798 8.880957 8.881369 9.192142 20 C 7.544458 5.242673 5.249702 4.912692 5.438178 21 C 8.531569 6.310151 6.508859 6.131034 6.725069 22 C 9.485634 7.381235 7.567792 7.321305 7.829384 23 C 9.563985 7.548522 7.584859 7.508282 7.869342 24 C 8.698192 6.686529 6.541137 6.558202 6.809144 25 C 7.652395 5.486370 5.286950 5.200040 5.508945 26 C 3.289897 2.527690 1.516852 2.516199 3.004240 27 C 4.023281 3.635919 2.525856 3.555029 3.567909 28 C 4.603742 4.771058 3.793516 4.696175 4.572021 29 C 4.615160 5.106177 4.334281 5.072600 5.081097 30 C 3.981994 4.383984 3.832053 4.406837 4.702391 31 C 3.266113 3.081878 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118824 6.635759 7.563461 33 H 1.077242 2.824331 3.702743 4.709142 5.898402 34 H 4.705314 2.636687 1.919508 2.479208 3.009017 35 H 4.634234 2.753523 2.157468 1.089601 2.153844 36 H 7.918690 5.584733 5.821921 4.936883 5.688570 37 H 8.708002 6.489862 6.815591 6.306852 7.009020 38 H 10.312048 8.254093 8.534797 8.253638 8.805211 39 H 9.001441 7.130624 6.869660 7.025293 7.144975 40 H 7.109751 4.979496 4.552061 4.566372 4.737756 41 H 4.532061 3.894881 2.722456 3.780314 3.654166 42 H 5.438544 6.153181 5.413634 6.115879 6.037337 43 H 4.437163 5.042141 4.676266 5.095442 5.453625 44 H 2.639062 1.086283 2.183297 2.663827 4.134524 45 H 3.272350 1.087347 2.157235 2.846552 4.213219 46 H 6.183947 4.175127 2.772160 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088348 48 H 5.818481 4.236239 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014987 2.496360 3.708415 1.398908 22 C 5.964681 4.392332 3.763901 2.446753 2.417191 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191999 5.722688 10.257942 6.734673 27 C 4.828073 7.187826 6.530112 10.533956 7.362848 28 C 6.071542 8.466847 7.874735 11.876804 8.739051 29 C 6.522949 8.911687 8.507786 12.898495 9.517754 30 C 5.829227 8.135200 7.910536 12.682024 9.047036 31 C 4.500166 6.782140 6.560226 11.426202 7.714651 32 H 7.059462 8.501951 7.733307 10.105421 8.039399 33 H 5.474013 7.182313 7.017429 11.440146 8.010594 34 H 2.469949 4.213735 3.203082 7.088032 3.802410 35 H 2.117645 4.259942 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825402 2.718412 2.721980 4.570542 2.155825 38 H 6.851465 5.050177 4.634599 2.667579 3.396648 39 H 6.157543 5.876083 4.619404 2.667718 3.397234 40 H 3.756368 4.032719 2.677067 4.580232 2.144418 41 H 4.847869 7.102474 6.268464 9.800991 6.920228 42 H 7.580138 9.971449 9.579792 13.920797 10.586203 43 H 6.474692 8.684833 8.601672 13.554856 9.808985 44 H 3.044553 4.662522 4.599548 9.535207 5.743943 45 H 2.631905 3.929994 3.455320 7.854195 4.314589 46 H 2.745156 4.782290 4.140402 8.473133 5.014352 47 H 2.699075 4.526454 4.395807 9.382364 5.560921 48 H 3.427887 5.713587 5.374945 10.150548 6.475035 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015502 9.053787 8.999347 7.884721 6.674149 27 C 8.706519 9.618798 9.369061 8.138622 7.046374 28 C 10.083509 11.000277 10.732591 9.483807 8.412460 29 C 10.820367 11.833882 11.693965 10.504730 9.356093 30 C 10.279680 11.387054 11.407480 10.316213 9.085428 31 C 8.923710 10.050478 10.126335 9.084714 7.825773 32 H 8.967088 9.530783 9.244707 8.346230 7.705351 33 H 8.978122 10.028432 10.214517 9.380117 8.252372 34 H 5.149015 6.027427 5.843901 4.703077 3.517480 35 H 6.802509 8.064229 8.377822 7.511466 6.139641 36 H 2.909784 4.235108 5.267327 5.289123 4.294383 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286225 9.086852 8.704995 7.418137 6.423306 42 H 11.894922 12.899774 12.734088 11.525445 10.396529 43 H 10.990620 12.148202 12.253385 11.212073 9.951454 44 H 6.708048 7.877725 8.206493 7.445246 6.197425 45 H 5.310733 6.356154 6.568057 5.796450 4.630699 46 H 6.362616 7.338389 7.212635 6.061825 4.842113 47 H 6.749157 7.894673 8.044866 7.085387 5.784798 48 H 7.780645 8.868296 8.852755 7.736787 6.467242 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138012 5.136976 5.711875 6.258390 6.254008 33 H 3.394626 4.308571 4.738322 4.449549 3.558705 34 H 3.181728 3.591589 4.973239 5.855000 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039020 36 H 7.234987 8.256509 9.528801 9.938569 9.113653 37 H 8.326353 9.154246 10.513615 11.135876 10.472999 38 H 10.034462 10.646302 12.028693 12.830242 12.335277 39 H 8.100601 8.172237 9.469094 10.584144 10.535675 40 H 5.845227 6.097164 7.445371 8.444283 8.269825 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197840 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668826 6.124739 5.451742 46 H 3.360042 3.611666 4.716544 5.485217 5.324335 47 H 3.995924 4.610998 5.522545 5.912967 5.448128 48 H 2.664142 3.038845 3.795241 4.214882 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716698 0.000000 33 H 2.932543 4.152789 0.000000 34 H 4.416177 5.389063 5.246802 0.000000 35 H 2.804369 7.004370 4.399135 3.488492 0.000000 36 H 7.763781 9.349442 8.016276 5.250125 5.199813 37 H 9.098934 9.416200 9.050813 5.696631 6.828913 38 H 10.984149 10.352347 10.832854 7.057473 8.936650 39 H 9.376947 8.350168 9.752531 4.963601 8.038000 40 H 7.066928 7.169666 7.724393 2.690483 5.584985 41 H 3.358331 5.064339 5.007929 3.154419 4.414022 42 H 3.376739 6.941866 5.223328 6.904352 5.947250 43 H 2.129389 6.932653 3.785536 6.532424 4.530593 44 H 2.972104 5.153432 2.541026 3.533779 2.451122 45 H 4.130979 4.682551 3.704983 2.395647 3.255620 46 H 4.353291 7.438524 6.392385 2.552616 3.054035 47 H 4.500944 8.579553 6.691700 3.836889 2.508507 48 H 3.199557 7.594903 5.775297 3.652361 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263476 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768867 4.285825 4.942320 2.465971 0.000000 41 H 8.175729 8.844714 10.138052 7.347787 5.422092 42 H 10.993775 12.213876 13.900908 11.566143 9.465799 43 H 9.610535 11.099386 13.062753 11.485281 9.182094 44 H 5.522513 6.719729 8.685229 7.982731 5.776812 45 H 4.826589 5.503590 7.206823 6.318101 4.271860 46 H 5.799910 6.801974 8.358398 6.287484 3.971053 47 H 5.429629 6.936447 8.818259 7.500093 5.133482 48 H 6.718177 8.072322 9.856950 7.990595 5.625239 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246670 4.715723 0.000000 45 H 4.478368 7.181621 6.118492 1.767061 0.000000 46 H 3.371373 6.436871 6.187919 4.651677 4.332077 47 H 4.720077 6.816396 6.074733 4.766616 4.906494 48 H 3.315715 5.103962 4.705251 4.427657 4.777055 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631724419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233199565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000004 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3189 386. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000131 0.000005837 0.000002292 2 9 0.000002906 0.000004354 0.000002044 3 9 -0.000002836 -0.000002479 -0.000001281 4 8 -0.000001048 -0.000001310 -0.000000658 5 7 0.000004903 -0.000001257 0.000000092 6 7 0.000004685 -0.000003753 -0.000000866 7 7 0.000007513 -0.000003108 -0.000000317 8 7 -0.000001462 0.000001261 0.000000297 9 7 -0.000003659 -0.000007524 -0.000003351 10 6 0.000006293 -0.000004868 -0.000001071 11 6 0.000006467 -0.000000977 0.000000317 12 6 0.000003212 0.000000604 0.000000609 13 6 0.000000206 0.000000752 0.000000344 14 6 -0.000001138 0.000003223 0.000001135 15 6 -0.000004084 0.000003450 0.000000859 16 6 -0.000000914 0.000003193 0.000001186 17 6 -0.000000319 0.000004088 0.000001523 18 6 -0.000001090 0.000001792 0.000000518 19 6 -0.000003315 -0.000005904 -0.000002772 20 6 -0.000001624 -0.000000245 -0.000000269 21 6 -0.000000866 0.000000021 -0.000000065 22 6 -0.000001332 -0.000001916 -0.000000910 23 6 -0.000002644 -0.000004039 -0.000001873 24 6 -0.000003477 -0.000004256 -0.000001992 25 6 -0.000002908 -0.000002434 -0.000001285 26 6 0.000000190 0.000000799 0.000000378 27 6 -0.000001256 -0.000000914 -0.000000546 28 6 -0.000001380 -0.000000792 -0.000000464 29 6 -0.000000077 0.000001001 0.000000379 30 6 0.000001358 0.000002781 0.000001190 31 6 0.000001376 0.000002715 0.000001186 32 1 0.000006690 -0.000006805 -0.000001852 33 1 0.000006932 0.000000912 0.000001163 34 1 -0.000001390 -0.000001220 -0.000000644 35 1 -0.000000152 0.000004796 0.000001837 36 1 0.000000136 0.000004939 0.000001937 37 1 0.000000178 0.000001621 0.000000649 38 1 -0.000000781 -0.000001692 -0.000000749 39 1 -0.000004506 -0.000005896 -0.000002825 40 1 -0.000003563 -0.000002540 -0.000001410 41 1 -0.000002362 -0.000002307 -0.000001182 42 1 -0.000000216 0.000001030 0.000000375 43 1 0.000002442 0.000004187 0.000001921 44 1 0.000004119 0.000002415 0.000001436 45 1 0.000003183 0.000000036 0.000000397 46 1 -0.000005126 0.000001777 0.000000090 47 1 -0.000005082 0.000005115 0.000001379 48 1 -0.000004313 0.000003541 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007524 RMS 0.000002834 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 0.000000022 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= -5.91D-12 DEPred=-1.63D-11 R= 3.62D-01 Trust test= 3.62D-01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-6.64388509D-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= 2.22221177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 -0.00000 0.00000 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-0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.474138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902636 8.103276 6.707131 2 9 0 -1.697542 11.031076 3.033325 3 9 0 2.321364 9.169071 -0.074003 4 8 0 1.177217 8.315200 4.492723 5 7 0 1.079594 11.286783 4.980641 6 7 0 2.365603 11.070317 5.324561 7 7 0 2.158136 13.025393 4.211689 8 7 0 -0.480596 7.326328 6.511786 9 7 0 3.577265 4.015166 12.028418 10 6 0 2.968223 12.140229 4.843174 11 6 0 0.976829 12.448663 4.315886 12 6 0 0.046932 10.313849 5.240963 13 6 0 0.063462 9.133607 4.239663 14 6 0 -1.258230 8.319405 4.395991 15 6 0 -1.262766 7.089756 3.487166 16 6 0 -1.428026 7.895495 5.824428 17 6 0 -2.170557 7.374855 8.072372 18 6 0 -0.877252 7.027810 7.795490 19 6 0 2.820841 4.525237 11.312939 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209563 6.270277 10.078503 22 6 0 0.686215 5.659409 10.933961 23 6 0 1.889850 5.153204 10.432467 24 6 0 2.181563 5.265183 9.070342 25 6 0 1.275850 5.875794 8.223210 26 6 0 0.192922 9.629566 2.812041 27 6 0 1.221430 9.171280 1.995195 28 6 0 1.317933 9.627572 0.693811 29 6 0 0.424512 10.533186 0.153489 30 6 0 -0.603798 11.000368 0.960242 31 6 0 -0.697584 10.542477 2.259117 32 1 0 4.028991 12.289528 4.958792 33 1 0 0.036858 12.824722 3.947804 34 1 0 0.991238 7.853612 5.328402 35 1 0 -2.085158 8.975316 4.125432 36 1 0 -2.727374 7.232259 8.982115 37 1 0 -1.127930 6.671692 10.482406 38 1 0 0.464190 5.577223 11.987845 39 1 0 3.110997 4.872951 8.683943 40 1 0 1.495166 5.957250 7.169215 41 1 0 1.937573 8.464192 2.381880 42 1 0 0.535066 10.864577 -0.868053 43 1 0 -1.328200 11.713692 0.596325 44 1 0 -0.907533 10.831564 5.209664 45 1 0 0.199270 9.921145 6.243409 46 1 0 -0.412468 6.452170 3.721731 47 1 0 -2.178395 6.518457 3.627676 48 1 0 -1.197906 7.387589 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849858 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646904 4.215455 4.784679 0.000000 5 N 5.382717 3.401457 5.619263 3.012955 0.000000 6 N 6.202353 4.664810 5.723739 3.113661 1.348688 7 N 7.487715 4.498010 5.767584 4.819450 2.185704 8 N 2.551095 5.225496 7.390487 2.793354 4.523694 9 N 9.328336 12.568146 13.213955 9.002068 10.430050 10 C 7.364666 5.125928 5.781422 4.238085 2.077062 11 C 6.296879 3.287366 5.642218 4.142094 1.342544 12 C 3.966893 2.903665 5.893421 2.414954 1.442483 13 C 3.993459 2.856006 4.868993 1.405091 2.493539 14 C 2.844671 3.066433 5.789323 2.437371 3.822639 15 C 3.752942 3.991116 5.463649 2.909703 5.033106 16 C 1.731130 4.206515 7.104323 2.955822 4.301276 17 C 1.711847 6.243693 9.474175 4.990564 5.951930 18 C 2.538372 6.275128 8.760425 4.097131 5.467309 19 C 8.171537 11.458348 12.307603 7.973748 9.425946 20 C 3.975418 7.546997 9.488116 4.770624 6.242812 21 C 4.688142 8.632139 10.857346 6.107848 7.267425 22 C 6.059573 9.846683 11.669049 6.984544 8.201470 23 C 6.748998 10.107723 11.256078 6.766581 8.246194 24 C 6.283996 9.205355 9.943788 5.591593 7.362042 25 C 4.971913 7.896386 8.987909 4.458359 6.311226 26 C 5.204207 2.363694 3.615463 2.349699 2.869735 27 C 6.352236 3.613441 2.343382 2.640544 3.661742 28 C 7.503113 4.066477 1.344111 4.021673 4.602900 29 C 7.741098 3.611712 2.347469 4.931022 4.929344 30 C 6.834072 2.344119 3.602760 4.781272 4.368003 31 C 5.531437 1.355745 4.055088 3.669419 3.334523 32 H 8.284253 6.171248 6.162976 4.913768 3.115271 33 H 6.208588 2.657363 5.895564 4.683283 2.125866 34 H 4.138295 4.753230 5.717135 0.972631 3.451870 35 H 2.844977 2.359893 6.090174 3.348693 4.011224 36 H 2.442323 7.132999 10.547714 6.047581 6.851567 37 H 4.410409 8.649711 11.382982 6.625038 7.512766 38 H 6.752954 10.705187 12.721581 8.011353 9.059730 39 H 7.106797 9.642305 9.786816 5.758030 7.679732 40 H 4.915243 7.283041 7.966342 3.581150 5.776373 41 H 6.501206 4.497481 2.583701 2.248555 3.931501 42 H 8.765044 4.498112 2.587686 5.970729 5.889142 43 H 7.270206 2.557605 4.499306 5.745326 5.020154 44 H 3.696809 2.323871 6.411458 3.345485 2.051426 45 H 3.625121 3.890307 6.706608 2.569113 2.057796 46 H 4.223707 4.805382 5.409526 2.567568 5.213884 47 H 3.538251 4.576921 6.401251 3.903425 5.931437 48 H 4.648438 3.724791 4.678696 3.272053 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850547 6.688251 0.000000 9 N 9.807394 12.012468 7.606790 0.000000 10 C 1.318938 1.355924 6.152419 10.863485 0.000000 11 C 2.201354 1.318697 5.760589 11.720465 2.082982 12 C 2.440382 3.587346 3.289158 9.909905 3.468117 13 C 3.198078 4.419778 2.953778 9.960420 4.223936 14 C 4.643482 5.818234 2.463231 10.008118 5.715030 15 C 5.690865 6.889070 3.133062 10.287467 6.726611 16 C 4.972020 6.463539 1.301552 8.865629 6.189316 17 C 6.464028 8.097595 2.300816 7.744370 7.716448 18 C 5.741381 7.617625 1.376351 6.843714 7.045613 19 C 8.882904 11.095927 6.465034 1.159422 9.993382 20 C 6.221079 8.289313 2.455748 5.377766 7.516403 21 C 7.229926 9.255112 3.729634 4.819519 8.483121 22 C 7.972681 10.080338 4.867823 3.501363 9.181845 23 C 7.831300 10.037003 5.070820 2.586418 9.012303 24 C 6.911174 9.155759 4.228666 3.501534 8.108886 25 C 6.047545 8.245453 2.849232 4.820586 7.316551 26 C 3.620644 4.165660 4.409835 11.310034 4.258078 27 C 4.000019 4.543616 5.167237 11.523933 4.469555 28 C 4.962154 4.962519 6.509935 12.848229 5.123877 29 C 5.549444 5.068090 7.178517 13.908212 5.571911 30 C 5.279159 4.722384 6.658333 13.739682 5.397757 31 C 4.365624 4.258232 5.336281 12.502774 4.761124 32 H 2.094545 2.144705 6.883423 10.892600 1.077444 33 H 3.224353 2.147027 6.088851 12.467521 3.140560 34 H 3.498011 5.418120 1.960797 8.143182 4.745419 35 H 5.063222 5.866524 3.314885 10.914362 6.005704 36 H 7.351653 8.954640 3.340567 7.705720 8.582472 37 H 7.626011 9.512604 4.075955 5.620156 8.859137 38 H 8.842443 10.900151 5.825736 3.483232 10.019458 39 H 7.088611 9.347263 4.861776 3.484066 8.221023 40 H 5.504895 7.690588 2.492032 5.631934 6.768279 41 H 3.954044 4.919492 4.919187 10.748866 4.542406 42 H 6.460779 5.753891 8.246988 14.916044 6.337638 43 H 6.034429 5.190949 7.413506 14.629547 6.056147 44 H 3.283843 3.899637 3.763572 10.633536 4.107116 45 H 2.618755 4.195403 2.695797 8.930720 3.814721 46 H 5.622634 7.074978 2.924586 9.531947 6.711238 47 H 6.651824 7.841351 3.442857 10.486493 7.718123 48 H 5.879550 6.795510 4.132777 11.228140 6.760837 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439425 1.547852 0.000000 14 C 4.696028 2.528880 1.560202 0.000000 15 C 5.866894 3.896908 2.549992 1.529058 0.000000 16 C 5.365665 2.892122 2.503785 1.499654 2.477765 17 C 7.054131 4.644548 4.772181 3.903882 4.682892 18 C 6.703051 4.263540 4.238305 3.656495 4.325980 19 C 10.730322 8.835808 8.880960 8.881368 9.192133 20 C 7.544462 5.242679 5.249704 4.912691 5.438173 21 C 8.531573 6.310156 6.508860 6.131034 6.725065 22 C 9.485639 7.381241 7.567794 7.321304 7.829378 23 C 9.563989 7.548531 7.584862 7.508281 7.869334 24 C 8.698196 6.686540 6.541141 6.558201 6.809135 25 C 7.652398 5.486381 5.286954 5.200039 5.508937 26 C 3.289889 2.527690 1.516852 2.516199 3.004239 27 C 4.023267 3.635921 2.525856 3.555028 3.567906 28 C 4.603730 4.771059 3.793516 4.696174 4.572018 29 C 4.615155 5.106179 4.334281 5.072600 5.081094 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266114 3.081879 2.546893 3.134103 3.707940 32 H 3.123195 4.454179 5.118828 6.635761 7.563465 33 H 1.077242 2.824330 3.702731 4.709140 5.898393 34 H 4.705305 2.636689 1.919508 2.479206 3.009013 35 H 4.634240 2.753523 2.157468 1.089601 2.153845 36 H 7.918692 5.584729 5.821919 4.936883 5.688572 37 H 8.708006 6.489864 6.815591 6.306852 7.009018 38 H 10.312053 8.254099 8.534798 8.253638 8.805207 39 H 9.001445 7.130637 6.869665 7.025292 7.144964 40 H 7.109754 4.979508 4.552066 4.566370 4.737746 41 H 4.532043 3.894882 2.722456 3.780312 3.654162 42 H 5.438540 6.153183 5.413634 6.115879 6.037335 43 H 4.437170 5.042143 4.676266 5.095443 5.453625 44 H 2.639066 1.086283 2.183298 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846547 4.213216 46 H 6.183938 4.175126 2.772159 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417191 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938381 3.753458 2.446515 2.417699 25 C 4.140567 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191998 5.722688 10.257943 6.734674 27 C 4.828071 7.187824 6.530111 10.533954 7.362846 28 C 6.071541 8.466845 7.874734 11.876802 8.739049 29 C 6.522949 8.911686 8.507786 12.898494 9.517754 30 C 5.829228 8.135200 7.910537 12.682027 9.047038 31 C 4.500167 6.782140 6.560228 11.426206 7.714654 32 H 7.059453 8.501928 7.733288 10.105395 8.039377 33 H 5.474019 7.182325 7.017440 11.440159 8.010606 34 H 2.469947 4.213732 3.203081 7.088033 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718413 2.721981 4.570542 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396648 39 H 6.157542 5.876083 4.619404 2.667717 3.397234 40 H 3.756368 4.032719 2.677066 4.580231 2.144418 41 H 4.847867 7.102471 6.268461 9.800987 6.920225 42 H 7.580138 9.971448 9.579791 13.920796 10.586203 43 H 6.474693 8.684835 8.601675 13.554860 9.808988 44 H 3.044560 4.662528 4.599560 9.535223 5.743957 45 H 2.631900 3.929985 3.455320 7.854208 4.314596 46 H 2.745156 4.782291 4.140398 8.473122 5.014345 47 H 2.699075 4.526456 4.395803 9.382353 5.560914 48 H 3.427887 5.713588 5.374942 10.150539 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015503 9.053787 8.999348 7.884723 6.674151 27 C 8.706517 9.618796 9.369059 8.138621 7.046373 28 C 10.083507 11.000275 10.732589 9.483805 8.412458 29 C 10.820367 11.833882 11.693964 10.504730 9.356093 30 C 10.279682 11.387056 11.407482 10.316216 9.085430 31 C 8.923713 10.050481 10.126338 9.084718 7.825777 32 H 8.967060 9.530754 9.244682 8.346212 7.705335 33 H 8.978137 10.028448 10.214530 9.380127 8.252381 34 H 5.149013 6.027426 5.843902 4.703079 3.517483 35 H 6.802510 8.064230 8.377823 7.511466 6.139641 36 H 2.909785 4.235109 5.267328 5.289123 4.294384 37 H 1.080588 2.125968 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286221 9.086847 8.704991 7.418134 6.423303 42 H 11.894922 12.899774 12.734087 11.525444 10.396528 43 H 10.990624 12.148206 12.253388 11.212077 9.951457 44 H 6.708062 7.877740 8.206509 7.445263 6.197441 45 H 5.310737 6.356161 6.568068 5.796465 4.630712 46 H 6.362610 7.338381 7.212625 6.061813 4.842101 47 H 6.749152 7.894666 8.044856 7.085375 5.784787 48 H 7.780641 8.868290 8.852747 7.736778 6.467234 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138031 5.137000 5.711909 6.258430 6.254044 33 H 3.394604 4.308541 4.738289 4.449521 3.558684 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234986 8.256507 9.528799 9.938568 9.113653 37 H 8.326354 9.154244 10.513613 11.135876 10.473001 38 H 10.034463 10.646300 12.028690 12.830242 12.335279 39 H 8.100604 8.172236 9.469092 10.584144 10.535677 40 H 5.845230 6.097164 7.445370 8.444282 8.269827 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899034 4.197837 5.176410 5.237202 4.263607 45 H 3.443740 4.433332 5.668830 6.124741 5.451743 46 H 3.360041 3.611663 4.716541 5.485214 5.324334 47 H 3.995923 4.610995 5.522542 5.912965 5.448127 48 H 2.664141 3.038841 3.795237 4.214879 3.949851 31 32 33 34 35 31 C 0.000000 32 H 5.716725 0.000000 33 H 2.932526 4.152789 0.000000 34 H 4.416178 5.389054 5.246792 0.000000 35 H 2.804370 7.004377 4.399140 3.488491 0.000000 36 H 7.763781 9.349415 8.016290 5.250122 5.199814 37 H 9.098937 9.416168 9.050830 5.696628 6.828915 38 H 10.984153 10.352314 10.832872 7.057472 8.936652 39 H 9.376951 8.350154 9.752539 4.963605 8.038000 40 H 7.066932 7.169657 7.724398 2.690488 5.584985 41 H 3.358331 5.064356 5.007899 3.154417 4.414021 42 H 3.376739 6.941911 5.223300 6.904351 5.947249 43 H 2.129389 6.932691 3.785522 6.532424 4.530594 44 H 2.972100 5.153432 2.541032 3.533784 2.451126 45 H 4.130979 4.682546 3.704989 2.395652 3.255615 46 H 4.353291 7.438522 6.392371 2.552610 3.054035 47 H 4.500944 8.579555 6.691697 3.836884 2.508507 48 H 3.199556 7.594914 5.775284 3.652357 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263476 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304111 4.943526 4.291545 0.000000 40 H 4.768867 4.285825 4.942319 2.465971 0.000000 41 H 8.175726 8.844709 10.138047 7.347784 5.422090 42 H 10.993774 12.213876 13.900908 11.566142 9.465798 43 H 9.610536 11.099390 13.062757 11.485285 9.182097 44 H 5.522518 6.719740 8.685243 7.982748 5.776828 45 H 4.826578 5.503589 7.206828 6.318118 4.271876 46 H 5.799912 6.801971 8.358391 6.287470 3.971040 47 H 5.429633 6.936445 8.818253 7.500079 5.133468 48 H 6.718179 8.072321 9.856946 7.990585 5.625230 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246666 4.715719 0.000000 45 H 4.478372 7.181624 6.118493 1.767061 0.000000 46 H 3.371368 6.436868 6.187918 4.651680 4.332075 47 H 4.720072 6.816393 6.074733 4.766620 4.906489 48 H 3.315712 5.103959 4.705251 4.427658 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629877999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231353196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000013 0.000004 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3274. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000169 0.000005760 0.000002242 2 9 0.000002967 0.000004332 0.000002014 3 9 -0.000002770 -0.000002501 -0.000001336 4 8 -0.000001110 -0.000001355 -0.000000637 5 7 0.000004739 -0.000001260 0.000000049 6 7 0.000004672 -0.000003834 -0.000000936 7 7 0.000007482 -0.000003182 -0.000000279 8 7 -0.000001462 0.000001316 0.000000305 9 7 -0.000003622 -0.000007560 -0.000003312 10 6 0.000006360 -0.000004680 -0.000001175 11 6 0.000006578 -0.000000928 0.000000456 12 6 0.000003144 0.000000562 0.000000578 13 6 0.000000286 0.000000831 0.000000266 14 6 -0.000001163 0.000003241 0.000001140 15 6 -0.000004109 0.000003420 0.000000846 16 6 -0.000000976 0.000003214 0.000001067 17 6 -0.000000242 0.000004109 0.000001565 18 6 -0.000001139 0.000001719 0.000000636 19 6 -0.000003393 -0.000005841 -0.000002853 20 6 -0.000001648 -0.000000220 -0.000000289 21 6 -0.000000841 -0.000000021 -0.000000080 22 6 -0.000001286 -0.000001903 -0.000000933 23 6 -0.000002665 -0.000004044 -0.000001797 24 6 -0.000003491 -0.000004280 -0.000001967 25 6 -0.000002936 -0.000002381 -0.000001275 26 6 0.000000083 0.000000930 0.000000305 27 6 -0.000001365 -0.000000865 -0.000000432 28 6 -0.000001411 -0.000000784 -0.000000437 29 6 -0.000000115 0.000001039 0.000000358 30 6 0.000001366 0.000002736 0.000001297 31 6 0.000001526 0.000002560 0.000001225 32 1 0.000006674 -0.000006801 -0.000001845 33 1 0.000006978 0.000000870 0.000001203 34 1 -0.000001309 -0.000001214 -0.000000620 35 1 -0.000000132 0.000004806 0.000001871 36 1 0.000000151 0.000004943 0.000001939 37 1 0.000000176 0.000001633 0.000000647 38 1 -0.000000779 -0.000001684 -0.000000775 39 1 -0.000004500 -0.000005908 -0.000002843 40 1 -0.000003563 -0.000002551 -0.000001435 41 1 -0.000002335 -0.000002321 -0.000001182 42 1 -0.000000212 0.000001035 0.000000369 43 1 0.000002434 0.000004199 0.000001911 44 1 0.000004151 0.000002357 0.000001415 45 1 0.000003195 0.000000090 0.000000419 46 1 -0.000005155 0.000001786 0.000000075 47 1 -0.000005085 0.000005099 0.000001371 48 1 -0.000004317 0.000003531 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007560 RMS 0.000002834 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 0.000000030 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= 1.32D-11 DEPred=-3.47D-12 R=-3.80D+00 Trust test=-3.80D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.17394691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.151201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902636 8.103271 6.707126 2 9 0 -1.697535 11.031077 3.033335 3 9 0 2.321365 9.169080 -0.074006 4 8 0 1.177219 8.315188 4.492717 5 7 0 1.079595 11.286778 4.980638 6 7 0 2.365612 11.070309 5.324527 7 7 0 2.158116 13.025404 4.211693 8 7 0 -0.480596 7.326322 6.511784 9 7 0 3.577260 4.015174 12.028428 10 6 0 2.968219 12.140231 4.843145 11 6 0 0.976813 12.448669 4.315906 12 6 0 0.046940 10.313838 5.240966 13 6 0 0.063466 9.133600 4.239661 14 6 0 -1.258227 8.319400 4.395988 15 6 0 -1.262765 7.089752 3.487162 16 6 0 -1.428025 7.895489 5.824424 17 6 0 -2.170558 7.374852 8.072369 18 6 0 -0.877253 7.027807 7.795488 19 6 0 2.820836 4.525243 11.312946 20 6 0 0.069062 6.385241 8.712453 21 6 0 -0.209562 6.270289 10.078505 22 6 0 0.686215 5.659423 10.933965 23 6 0 1.889847 5.153208 10.432472 24 6 0 2.181556 5.265175 9.070346 25 6 0 1.275844 5.875783 8.223211 26 6 0 0.192926 9.629564 2.812042 27 6 0 1.221433 9.171281 1.995193 28 6 0 1.317936 9.627579 0.693812 29 6 0 0.424516 10.533198 0.153495 30 6 0 -0.603792 11.000378 0.960251 31 6 0 -0.697578 10.542480 2.259123 32 1 0 4.028989 12.289530 4.958744 33 1 0 0.036833 12.824732 3.947849 34 1 0 0.991242 7.853600 5.328396 35 1 0 -2.085154 8.975312 4.125429 36 1 0 -2.727375 7.232258 8.982112 37 1 0 -1.127926 6.671713 10.482407 38 1 0 0.464193 5.577248 11.987850 39 1 0 3.110987 4.872934 8.683947 40 1 0 1.495158 5.957229 7.169215 41 1 0 1.937574 8.464190 2.381874 42 1 0 0.535071 10.864594 -0.868046 43 1 0 -1.328193 11.713705 0.596339 44 1 0 -0.907527 10.831548 5.209677 45 1 0 0.199288 9.921130 6.243410 46 1 0 -0.412470 6.452162 3.721728 47 1 0 -2.178397 6.518456 3.627668 48 1 0 -1.197901 7.387585 2.442193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646906 4.215455 4.784680 0.000000 5 N 5.382717 3.401444 5.619258 3.012963 0.000000 6 N 6.202365 4.664790 5.723704 3.113659 1.348688 7 N 7.487709 4.497990 5.767590 4.819467 2.185705 8 N 2.551095 5.225491 7.390492 2.793356 4.523695 9 N 9.328335 12.568136 13.213966 9.002069 10.430048 10 C 7.364673 5.125904 5.781395 4.238093 2.077062 11 C 6.296868 3.287353 5.642238 4.142112 1.342544 12 C 3.966892 2.903663 5.893420 2.414955 1.442483 13 C 3.993460 2.856005 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437370 3.822638 15 C 3.752941 3.991119 5.463654 2.909701 5.033106 16 C 1.731130 4.206510 7.104326 2.955823 4.301276 17 C 1.711847 6.243685 9.474178 4.990566 5.951929 18 C 2.538372 6.275120 8.760430 4.097133 5.467309 19 C 8.171536 11.458339 12.307614 7.973750 9.425943 20 C 3.975418 7.546988 9.488123 4.770626 6.242811 21 C 4.688141 8.632126 10.857350 6.107848 7.267416 22 C 6.059572 9.846669 11.669054 6.984544 8.201462 23 C 6.748997 10.107714 11.256088 6.766583 8.246192 24 C 6.283996 9.205351 9.943802 5.591597 7.362047 25 C 4.971913 7.896383 8.987921 4.458364 6.311233 26 C 5.204205 2.363694 3.615463 2.349699 2.869730 27 C 6.352236 3.613440 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602893 29 C 7.741096 3.611712 2.347469 4.931022 4.929333 30 C 6.834068 2.344119 3.602761 4.781272 4.367989 31 C 5.531433 1.355745 4.055088 3.669419 3.334511 32 H 8.284264 6.171221 6.162934 4.913773 3.115271 33 H 6.208565 2.657361 5.895608 4.683305 2.125866 34 H 4.138299 4.753229 5.717137 0.972631 3.451877 35 H 2.844977 2.359892 6.090173 3.348693 4.011221 36 H 2.442323 7.132990 10.547717 6.047583 6.851566 37 H 4.410408 8.649693 11.382983 6.625035 7.512752 38 H 6.752954 10.705171 12.721585 8.011351 9.059718 39 H 7.106797 9.642304 9.786833 5.758036 7.679743 40 H 4.915243 7.283043 7.966357 3.581158 5.776388 41 H 6.501208 4.497480 2.583701 2.248555 3.931502 42 H 8.765042 4.498112 2.587686 5.970729 5.889130 43 H 7.270201 2.557605 4.499306 5.745326 5.020138 44 H 3.696797 2.323874 6.411463 3.345485 2.051426 45 H 3.625131 3.890309 6.706603 2.569109 2.057797 46 H 4.223705 4.805386 5.409537 2.567568 5.213888 47 H 3.538252 4.576922 6.401254 3.903424 5.931436 48 H 4.648439 3.724797 4.678698 3.272047 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850558 6.688255 0.000000 9 N 9.807410 12.012475 7.606790 0.000000 10 C 1.318938 1.355924 6.152430 10.863506 0.000000 11 C 2.201354 1.318697 5.760587 11.720459 2.082982 12 C 2.440383 3.587347 3.289152 9.909892 3.468117 13 C 3.198070 4.419783 2.953776 9.960417 4.223933 14 C 4.643479 5.818234 2.463231 10.008118 5.715028 15 C 5.690858 6.889074 3.133064 10.287472 6.726608 16 C 4.972028 6.463540 1.301552 8.865629 6.189322 17 C 6.464045 8.097591 2.300816 7.744369 7.716460 18 C 5.741397 7.617625 1.376351 6.843714 7.045626 19 C 8.882921 11.095933 6.465034 1.159422 9.993402 20 C 6.221096 8.289315 2.455748 5.377766 7.516419 21 C 7.229939 9.255105 3.729634 4.819518 8.483130 22 C 7.972694 10.080333 4.867822 3.501363 9.181857 23 C 7.831318 10.037008 5.070820 2.586418 9.012322 24 C 6.911195 9.155775 4.228667 3.501534 8.108913 25 C 6.047567 8.245469 2.849233 4.820586 7.316576 26 C 3.620621 4.165661 4.409835 11.310034 4.258061 27 C 3.999990 4.543624 5.167240 11.523938 4.469537 28 C 4.962119 4.962520 6.509939 12.848236 5.123848 29 C 5.549407 5.068080 7.178518 13.908216 5.571876 30 C 5.279125 4.722367 6.658332 13.739680 5.397722 31 C 4.365597 4.258219 5.336279 12.502770 4.761097 32 H 2.094546 2.144705 6.883438 10.892633 1.077444 33 H 3.224353 2.147026 6.088843 12.467505 3.140560 34 H 3.498017 5.418134 1.960800 8.143183 4.745431 35 H 5.063217 5.866518 3.314885 10.914361 6.005698 36 H 7.351672 8.954634 3.340567 7.705718 8.582484 37 H 7.626020 9.512587 4.075953 5.620155 8.859140 38 H 8.842454 10.900139 5.825736 3.483232 10.019466 39 H 7.088635 9.347288 4.861777 3.484066 8.221055 40 H 5.504920 7.690614 2.492034 5.631934 6.768310 41 H 3.954021 4.919508 4.919192 10.748875 4.542397 42 H 6.460740 5.753879 8.246990 14.916049 6.337599 43 H 6.034395 5.190924 7.413504 14.629542 6.056108 44 H 3.283845 3.899634 3.763557 10.633514 4.107116 45 H 2.618762 4.195402 2.695792 8.930702 3.814725 46 H 5.622631 7.074990 2.924587 9.531952 6.711241 47 H 6.651820 7.841352 3.442862 10.486504 7.718121 48 H 5.879535 6.795512 4.132777 11.228144 6.760826 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439433 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866901 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503785 1.499654 2.477765 17 C 7.054118 4.644543 4.772180 3.903882 4.682894 18 C 6.703044 4.263533 4.238303 3.656495 4.325983 19 C 10.730316 8.835795 8.880957 8.881368 9.192138 20 C 7.544455 5.242669 5.249702 4.912691 5.438176 21 C 8.531555 6.310140 6.508855 6.131033 6.725069 22 C 9.485622 7.381226 7.567789 7.321304 7.829383 23 C 9.563983 7.548519 7.584859 7.508281 7.869339 24 C 8.698201 6.686534 6.541141 6.558203 6.809139 25 C 7.652404 5.486376 5.286956 5.200041 5.508940 26 C 3.289900 2.527690 1.516851 2.516200 3.004242 27 C 4.023285 3.635920 2.525856 3.555029 3.567909 28 C 4.603746 4.771058 3.793516 4.696175 4.572023 29 C 4.615162 5.106177 4.334281 5.072601 5.081100 30 C 3.981995 4.383984 3.832053 4.406838 4.702396 31 C 3.266113 3.081878 2.546893 3.134103 3.707944 32 H 3.123194 4.454180 5.118823 6.635758 7.563459 33 H 1.077242 2.824331 3.702745 4.709144 5.898406 34 H 4.705317 2.636688 1.919508 2.479207 3.009012 35 H 4.634235 2.753525 2.157469 1.089601 2.153844 36 H 7.918677 5.584724 5.821918 4.936883 5.688573 37 H 8.707978 6.489845 6.815583 6.306849 7.009022 38 H 10.312029 8.254080 8.534791 8.253636 8.805212 39 H 9.001458 7.130634 6.869668 7.025294 7.144968 40 H 7.109771 4.979510 4.552071 4.566374 4.737748 41 H 4.532066 3.894882 2.722456 3.780313 3.654164 42 H 5.438546 6.153181 5.413634 6.115880 6.037341 43 H 4.437162 5.042141 4.676266 5.095443 5.453631 44 H 2.639062 1.086283 2.183297 2.663827 4.134525 45 H 3.272349 1.087347 2.157234 2.846553 4.213218 46 H 6.183951 4.175126 2.772161 2.157894 1.088367 47 H 6.752515 4.686127 3.498494 2.163429 1.088349 48 H 5.818484 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191997 5.722688 10.257943 6.734673 27 C 4.828073 7.187825 6.530113 10.533959 7.362850 28 C 6.071542 8.466846 7.874736 11.876808 8.739053 29 C 6.522949 8.911685 8.507786 12.898497 9.517755 30 C 5.829226 8.135196 7.910535 12.682025 9.047036 31 C 4.500165 6.782136 6.560224 11.426202 7.714650 32 H 7.059462 8.501947 7.733308 10.105428 8.039402 33 H 5.474010 7.182300 7.017422 11.440142 8.010589 34 H 2.469950 4.213736 3.203084 7.088033 3.802412 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825400 2.718413 2.721980 4.570541 2.155825 38 H 6.851464 5.050178 4.634599 2.667578 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032718 2.677067 4.580231 2.144418 41 H 4.847869 7.102475 6.268466 9.800995 6.920231 42 H 7.580138 9.971447 9.579792 13.920800 10.586204 43 H 6.474691 8.684829 8.601670 13.554856 9.808984 44 H 3.044549 4.662510 4.599541 9.535202 5.743937 45 H 2.631904 3.929987 3.455315 7.854191 4.314585 46 H 2.745155 4.782291 4.140399 8.473127 5.014347 47 H 2.699077 4.526461 4.395809 9.382363 5.560922 48 H 3.427887 5.713590 5.374944 10.150543 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015498 9.053784 8.999348 7.884727 6.674155 27 C 8.706517 9.618797 9.369064 8.138630 7.046381 28 C 10.083507 11.000276 10.732595 9.483815 8.412467 29 C 10.820364 11.833880 11.693967 10.504737 9.356100 30 C 10.279675 11.387050 11.407480 10.316218 9.085433 31 C 8.923705 10.050473 10.126334 9.084719 7.825778 32 H 8.967081 9.530778 9.244714 8.346248 7.705369 33 H 8.978106 10.028418 10.214513 9.380124 8.252379 34 H 5.149013 6.027426 5.843903 4.703082 3.517487 35 H 6.802508 8.064228 8.377822 7.511467 6.139642 36 H 2.909785 4.235108 5.267327 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286225 9.086852 8.704999 7.418146 6.423314 42 H 11.894919 12.899772 12.734090 11.525452 10.396535 43 H 10.990614 12.148197 12.253384 11.212078 9.951459 44 H 6.708035 7.877713 8.206487 7.445248 6.197427 45 H 5.310721 6.356143 6.568053 5.796454 4.630704 46 H 6.362614 7.338386 7.212630 6.061817 4.842104 47 H 6.749163 7.894677 8.044866 7.085382 5.784793 48 H 7.780644 8.868294 8.852750 7.736780 6.467236 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138008 5.136972 5.711868 6.258381 6.254000 33 H 3.394632 4.308579 4.738330 4.449556 3.558710 34 H 3.181729 3.591589 4.973239 5.855000 5.614894 35 H 2.709738 3.938252 4.876727 4.949921 4.039020 36 H 7.234985 8.256509 9.528800 9.938567 9.113649 37 H 8.326346 9.154241 10.513609 11.135869 10.472990 38 H 10.034457 10.646299 12.028690 12.830237 12.335270 39 H 8.100610 8.172248 9.469105 10.584155 10.535684 40 H 5.845238 6.097176 7.445383 8.444293 8.269835 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899038 4.197841 5.176415 5.237207 4.263612 45 H 3.443739 4.433328 5.668826 6.124738 5.451741 46 H 3.360047 3.611671 4.716551 5.485225 5.324343 47 H 3.995924 4.610998 5.522545 5.912968 5.448130 48 H 2.664143 3.038841 3.795240 4.214885 3.949859 31 32 33 34 35 31 C 0.000000 32 H 5.716692 0.000000 33 H 2.932547 4.152788 0.000000 34 H 4.416178 5.389066 5.246805 0.000000 35 H 2.804368 7.004370 4.399137 3.488492 0.000000 36 H 7.763776 9.349436 8.016260 5.250126 5.199813 37 H 9.098925 9.416183 9.050787 5.696627 6.828911 38 H 10.984142 10.352335 10.832834 7.057471 8.936648 39 H 9.376955 8.350196 9.752545 4.963609 8.038002 40 H 7.066938 7.169695 7.724410 2.690496 5.584988 41 H 3.358331 5.064337 5.007936 3.154419 4.414020 42 H 3.376739 6.941857 5.223335 6.904352 5.947248 43 H 2.129389 6.932644 3.785539 6.532424 4.530592 44 H 2.972105 5.153433 2.541025 3.533779 2.451125 45 H 4.130978 4.682552 3.704982 2.395647 3.255624 46 H 4.353298 7.438524 6.392390 2.552610 3.054035 47 H 4.500946 8.579551 6.691703 3.836886 2.508506 48 H 3.199562 7.594898 5.775304 3.652353 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263478 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304109 4.943526 4.291544 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175730 8.844710 10.138051 7.347798 5.422105 42 H 10.993773 12.213869 13.900904 11.566154 9.465810 43 H 9.610529 11.099376 13.062745 11.485290 9.182104 44 H 5.522500 6.719708 8.685213 7.982737 5.776822 45 H 4.826581 5.503572 7.206808 6.318109 4.271874 46 H 5.799911 6.801974 8.358396 6.287474 3.971041 47 H 5.429637 6.936456 8.818266 7.500085 5.133472 48 H 6.718181 8.072324 9.856950 7.990587 5.625231 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657839 6.246671 4.715724 0.000000 45 H 4.478368 7.181621 6.118491 1.767061 0.000000 46 H 3.371376 6.436880 6.187927 4.651677 4.332074 47 H 4.720074 6.816397 6.074736 4.766616 4.906494 48 H 3.315708 5.103966 4.705260 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633637507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235112622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000016 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2917 937. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000093 0.000005793 0.000002266 2 9 0.000002905 0.000004326 0.000002053 3 9 -0.000002851 -0.000002474 -0.000001257 4 8 -0.000001047 -0.000001376 -0.000000684 5 7 0.000004872 -0.000001351 0.000000155 6 7 0.000004565 -0.000003702 -0.000000903 7 7 0.000007627 -0.000003064 -0.000000379 8 7 -0.000001472 0.000001269 0.000000305 9 7 -0.000003658 -0.000007538 -0.000003360 10 6 0.000006298 -0.000004827 -0.000001059 11 6 0.000006435 -0.000001083 0.000000350 12 6 0.000003273 0.000000690 0.000000638 13 6 0.000000158 0.000000768 0.000000387 14 6 -0.000001131 0.000003219 0.000001088 15 6 -0.000004117 0.000003398 0.000000801 16 6 -0.000000858 0.000003241 0.000001208 17 6 -0.000000245 0.000004115 0.000001583 18 6 -0.000001090 0.000001774 0.000000496 19 6 -0.000003193 -0.000005973 -0.000002648 20 6 -0.000001627 -0.000000231 -0.000000320 21 6 -0.000000881 0.000000004 -0.000000084 22 6 -0.000001431 -0.000001869 -0.000000853 23 6 -0.000002669 -0.000004028 -0.000001904 24 6 -0.000003465 -0.000004249 -0.000002107 25 6 -0.000002965 -0.000002371 -0.000001281 26 6 0.000000183 0.000000788 0.000000385 27 6 -0.000001294 -0.000000887 -0.000000527 28 6 -0.000001367 -0.000000767 -0.000000546 29 6 -0.000000087 0.000000978 0.000000422 30 6 0.000001351 0.000002769 0.000001202 31 6 0.000001433 0.000002684 0.000001181 32 1 0.000006685 -0.000006806 -0.000001830 33 1 0.000006921 0.000000933 0.000001132 34 1 -0.000001382 -0.000001191 -0.000000632 35 1 -0.000000110 0.000004825 0.000001848 36 1 0.000000126 0.000004943 0.000001932 37 1 0.000000183 0.000001612 0.000000645 38 1 -0.000000772 -0.000001694 -0.000000747 39 1 -0.000004494 -0.000005915 -0.000002825 40 1 -0.000003568 -0.000002551 -0.000001407 41 1 -0.000002337 -0.000002322 -0.000001166 42 1 -0.000000217 0.000001029 0.000000380 43 1 0.000002441 0.000004188 0.000001912 44 1 0.000004154 0.000002400 0.000001432 45 1 0.000003159 0.000000064 0.000000381 46 1 -0.000005133 0.000001788 0.000000086 47 1 -0.000005082 0.000005124 0.000001389 48 1 -0.000004320 0.000003545 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007627 RMS 0.000002834 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 0.000000035 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= -5.46D-12 DEPred=-5.15D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.44303851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 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-0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.383211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902631 8.103289 6.707138 2 9 0 -1.697550 11.031070 3.033313 3 9 0 2.321372 9.169068 -0.073995 4 8 0 1.177218 8.315214 4.492731 5 7 0 1.079586 11.286792 4.980643 6 7 0 2.365590 11.070332 5.324589 7 7 0 2.158138 13.025394 4.211687 8 7 0 -0.480595 7.326329 6.511786 9 7 0 3.577264 4.015143 12.028403 10 6 0 2.968216 12.140240 4.843199 11 6 0 0.976831 12.448663 4.315871 12 6 0 0.046922 10.313860 5.240960 13 6 0 0.063459 9.133614 4.239665 14 6 0 -1.258229 8.319407 4.395992 15 6 0 -1.262758 7.089755 3.487171 16 6 0 -1.428025 7.895499 5.824430 17 6 0 -2.170551 7.374868 8.072378 18 6 0 -0.877249 7.027816 7.795492 19 6 0 2.820841 4.525220 11.312927 20 6 0 0.069066 6.385242 8.712452 21 6 0 -0.209553 6.270287 10.078505 22 6 0 0.686224 5.659413 10.933959 23 6 0 1.889851 5.153193 10.432459 24 6 0 2.181555 5.265163 9.070332 25 6 0 1.275843 5.875780 8.223204 26 6 0 0.192920 9.629567 2.812041 27 6 0 1.221433 9.171283 1.995200 28 6 0 1.317937 9.627568 0.693814 29 6 0 0.424513 10.533175 0.153485 30 6 0 -0.603801 11.000356 0.960233 31 6 0 -0.697588 10.542471 2.259110 32 1 0 4.028981 12.289542 4.958834 33 1 0 0.036865 12.824715 3.947767 34 1 0 0.991238 7.853623 5.328408 35 1 0 -2.085159 8.975313 4.125430 36 1 0 -2.727366 7.232275 8.982123 37 1 0 -1.127913 6.671714 10.482412 38 1 0 0.464206 5.577235 11.987845 39 1 0 3.110983 4.872918 8.683928 40 1 0 1.495153 5.957228 7.169206 41 1 0 1.937578 8.464200 2.381890 42 1 0 0.535068 10.864561 -0.868059 43 1 0 -1.328206 11.713674 0.596311 44 1 0 -0.907543 10.831574 5.209653 45 1 0 0.199252 9.921159 6.243409 46 1 0 -0.412457 6.452174 3.721737 47 1 0 -2.178385 6.518452 3.627681 48 1 0 -1.197900 7.387586 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849856 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646900 4.215456 4.784678 0.000000 5 N 5.382706 3.401466 5.619267 3.012950 0.000000 6 N 6.202333 4.664825 5.723764 3.113662 1.348688 7 N 7.487708 4.498025 5.767579 4.819438 2.185705 8 N 2.551095 5.225501 7.390482 2.793353 4.523697 9 N 9.328336 12.568156 13.213942 9.002066 10.430062 10 C 7.364650 5.125945 5.781441 4.238080 2.077062 11 C 6.296876 3.287376 5.642203 4.142081 1.342544 12 C 3.966883 2.903666 5.893422 2.414954 1.442483 13 C 3.993455 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789323 2.437371 3.822639 15 C 3.752948 3.991114 5.463647 2.909705 5.033106 16 C 1.731130 4.206516 7.104321 2.955820 4.301274 17 C 1.711847 6.243694 9.474172 4.990560 5.951922 18 C 2.538372 6.275132 8.760420 4.097128 5.467307 19 C 8.171537 11.458357 12.307591 7.973746 9.425956 20 C 3.975418 7.547003 9.488109 4.770622 6.242814 21 C 4.688143 8.632144 10.857337 6.107841 7.267420 22 C 6.059574 9.846689 11.669038 6.984538 8.201469 23 C 6.748998 10.107732 11.256067 6.766579 8.246203 24 C 6.283996 9.205365 9.943779 5.591595 7.362059 25 C 4.971912 7.896395 8.987902 4.458362 6.311242 26 C 5.204204 2.363694 3.615463 2.349699 2.869740 27 C 6.352234 3.613441 2.343382 2.640544 3.661744 28 C 7.503112 4.066477 1.344111 4.021672 4.602906 29 C 7.741098 3.611711 2.347469 4.931021 4.929352 30 C 6.834071 2.344118 3.602760 4.781272 4.368013 31 C 5.531435 1.355745 4.055088 3.669419 3.334532 32 H 8.284233 6.171268 6.163007 4.913765 3.115271 33 H 6.208592 2.657364 5.895532 4.683267 2.125866 34 H 4.138290 4.753231 5.717133 0.972631 3.451868 35 H 2.844978 2.359893 6.090175 3.348693 4.011226 36 H 2.442323 7.133000 10.547710 6.047576 6.851557 37 H 4.410411 8.649713 11.382973 6.625028 7.512752 38 H 6.752956 10.705192 12.721569 8.011345 9.059724 39 H 7.106796 9.642316 9.786808 5.758036 7.679757 40 H 4.915240 7.283051 7.966337 3.581159 5.776397 41 H 6.501204 4.497481 2.583701 2.248554 3.931500 42 H 8.765044 4.498112 2.587686 5.970728 5.889151 43 H 7.270206 2.557605 4.499306 5.745326 5.020165 44 H 3.696806 2.323868 6.411455 3.345486 2.051426 45 H 3.625103 3.890306 6.706611 2.569115 2.057795 46 H 4.223714 4.805380 5.409521 2.567570 5.213882 47 H 3.538261 4.576920 6.401249 3.903426 5.931437 48 H 4.648444 3.724787 4.678696 3.272056 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850543 6.688252 0.000000 9 N 9.807394 12.012476 7.606789 0.000000 10 C 1.318938 1.355924 6.152416 10.863485 0.000000 11 C 2.201354 1.318697 5.760593 11.720480 2.082982 12 C 2.440382 3.587346 3.289166 9.909921 3.468117 13 C 3.198084 4.419775 2.953779 9.960423 4.223939 14 C 4.643485 5.818234 2.463230 10.008116 5.715032 15 C 5.690871 6.889068 3.133057 10.287454 6.726615 16 C 4.972014 6.463538 1.301552 8.865628 6.189311 17 C 6.464006 8.097588 2.300816 7.744370 7.716430 18 C 5.741367 7.617622 1.376351 6.843714 7.045602 19 C 8.882902 11.095934 6.465033 1.159422 9.993380 20 C 6.221069 8.289313 2.455748 5.377766 7.516394 21 C 7.229904 9.255106 3.729634 4.819519 8.483100 22 C 7.972662 10.080334 4.867822 3.501363 9.181828 23 C 7.831296 10.037008 5.070819 2.586418 9.012298 24 C 6.911183 9.155772 4.228665 3.501534 8.108895 25 C 6.047553 8.245465 2.849232 4.820586 7.316558 26 C 3.620662 4.165661 4.409835 11.310034 4.258091 27 C 4.000040 4.543611 5.167234 11.523927 4.469569 28 C 4.962179 4.962518 6.509933 12.848221 5.123898 29 C 5.549472 5.068097 7.178515 13.908208 5.571938 30 C 5.279184 4.722398 6.658333 13.739683 5.397783 31 C 4.365645 4.258243 5.336283 12.502778 4.761144 32 H 2.094545 2.144705 6.883417 10.892591 1.077444 33 H 3.224353 2.147027 6.088859 12.467544 3.140560 34 H 3.498010 5.418112 1.960795 8.143181 4.745413 35 H 5.063226 5.866529 3.314886 10.914362 6.005710 36 H 7.351628 8.954632 3.340567 7.705720 8.582451 37 H 7.625977 9.512589 4.075954 5.620156 8.859106 38 H 8.842418 10.900142 5.825736 3.483232 10.019434 39 H 7.088633 9.347284 4.861775 3.484065 8.221043 40 H 5.504917 7.690607 2.492031 5.631934 6.768298 41 H 3.954061 4.919481 4.919183 10.748856 4.542413 42 H 6.460808 5.753901 8.246986 14.916039 6.337667 43 H 6.034454 5.190968 7.413507 14.629551 6.056175 44 H 3.283841 3.899639 3.763586 10.633559 4.107116 45 H 2.618750 4.195403 2.695804 8.930741 3.814718 46 H 5.622639 7.074972 2.924579 9.531931 6.711238 47 H 6.651828 7.841351 3.442850 10.486476 7.718126 48 H 5.879561 6.795509 4.132772 11.228127 6.760845 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439419 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866889 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892123 2.503784 1.499654 2.477765 17 C 7.054130 4.644544 4.772178 3.903883 4.682895 18 C 6.703055 4.263544 4.238304 3.656494 4.325978 19 C 10.730336 8.835823 8.880963 8.881366 9.192121 20 C 7.544469 5.242688 5.249705 4.912690 5.438166 21 C 8.531575 6.310158 6.508858 6.131033 6.725062 22 C 9.485644 7.381248 7.567793 7.321303 7.829372 23 C 9.564002 7.548545 7.584864 7.508279 7.869323 24 C 8.698214 6.686560 6.541146 6.558199 6.809121 25 C 7.652414 5.486400 5.286960 5.200037 5.508924 26 C 3.289881 2.527691 1.516852 2.516199 3.004238 27 C 4.023253 3.635921 2.525856 3.555028 3.567905 28 C 4.603719 4.771060 3.793516 4.696173 4.572015 29 C 4.615149 5.106180 4.334281 5.072599 5.081091 30 C 3.981997 4.383987 3.832053 4.406836 4.702386 31 C 3.266115 3.081881 2.546893 3.134103 3.707937 32 H 3.123195 4.454179 5.118833 6.635764 7.563470 33 H 1.077242 2.824330 3.702720 4.709137 5.898384 34 H 4.705298 2.636692 1.919509 2.479205 3.009011 35 H 4.634243 2.753522 2.157468 1.089601 2.153845 36 H 7.918691 5.584723 5.821916 4.936883 5.688575 37 H 8.708002 6.489859 6.815586 6.306851 7.009018 38 H 10.312055 8.254101 8.534795 8.253636 8.805202 39 H 9.001468 7.130662 6.869673 7.025289 7.144947 40 H 7.109775 4.979533 4.552076 4.566368 4.737729 41 H 4.532026 3.894882 2.722456 3.780312 3.654162 42 H 5.438535 6.153184 5.413634 6.115878 6.037331 43 H 4.437176 5.042145 4.676266 5.095442 5.453621 44 H 2.639069 1.086283 2.183298 2.663834 4.134529 45 H 3.272355 1.087347 2.157234 2.846544 4.213214 46 H 6.183930 4.175127 2.772159 2.157894 1.088367 47 H 6.752510 4.686126 3.498494 2.163429 1.088348 48 H 5.818470 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014989 2.496361 3.708415 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753458 2.446515 2.417699 25 C 4.140566 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191996 5.722688 10.257943 6.734673 27 C 4.828070 7.187821 6.530107 10.533948 7.362842 28 C 6.071540 8.466842 7.874730 11.876794 8.739045 29 C 6.522948 8.911685 8.507784 12.898491 9.517751 30 C 5.829227 8.135200 7.910538 12.682028 9.047039 31 C 4.500167 6.782140 6.560229 11.426209 7.714656 32 H 7.059446 8.501905 7.733271 10.105385 8.039361 33 H 5.474023 7.182335 7.017451 11.440180 8.010621 34 H 2.469944 4.213726 3.203077 7.088031 3.802406 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718415 2.721981 4.570542 2.155825 38 H 6.851465 5.050179 4.634599 2.667579 3.396647 39 H 6.157541 5.876083 4.619404 2.667717 3.397234 40 H 3.756366 4.032717 2.677066 4.580232 2.144417 41 H 4.847865 7.102467 6.268455 9.800977 6.920218 42 H 7.580137 9.971447 9.579789 13.920791 10.586200 43 H 6.474693 8.684836 8.601676 13.554864 9.808990 44 H 3.044567 4.662532 4.599571 9.535246 5.743973 45 H 2.631895 3.929974 3.455321 7.854228 4.314606 46 H 2.745156 4.782294 4.140395 8.473107 5.014337 47 H 2.699075 4.526460 4.395799 9.382336 5.560905 48 H 3.427887 5.713590 5.374940 10.150528 6.475024 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015500 9.053785 8.999348 7.884726 6.674154 27 C 8.706510 9.618789 9.369054 8.138618 7.046370 28 C 10.083500 11.000268 10.732582 9.483800 8.412455 29 C 10.820364 11.833878 11.693961 10.504728 9.356092 30 C 10.279682 11.387056 11.407484 10.316218 9.085433 31 C 8.923714 10.050482 10.126341 9.084723 7.825781 32 H 8.967030 9.530726 9.244670 8.346215 7.705337 33 H 8.978150 10.028464 10.214550 9.380149 8.252401 34 H 5.149007 6.027420 5.843900 4.703082 3.517486 35 H 6.802511 8.064231 8.377823 7.511466 6.139641 36 H 2.909787 4.235110 5.267329 5.289123 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286212 9.086837 8.704982 7.418128 6.423298 42 H 11.894918 12.899769 12.734083 11.525441 10.396526 43 H 10.990626 12.148209 12.253392 11.212081 9.951461 44 H 6.708074 7.877755 8.206530 7.445288 6.197464 45 H 5.310738 6.356168 6.568087 5.796492 4.630737 46 H 6.362605 7.338373 7.212611 6.061795 4.842085 47 H 6.749149 7.894658 8.044841 7.085355 5.784768 48 H 7.780638 8.868284 8.852737 7.736764 6.467222 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138049 5.137022 5.711940 6.258466 6.254078 33 H 3.394583 4.308513 4.738260 4.449494 3.558666 34 H 3.181728 3.591587 4.973236 5.854998 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039022 36 H 7.234984 8.256504 9.528797 9.938568 9.113653 37 H 8.326348 9.154236 10.513605 11.135871 10.472999 38 H 10.034459 10.646292 12.028682 12.830237 12.335279 39 H 8.100608 8.172234 9.469088 10.584143 10.535681 40 H 5.845235 6.097164 7.445368 8.444282 8.269831 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899031 4.197835 5.176407 5.237198 4.263604 45 H 3.443741 4.433334 5.668832 6.124743 5.451744 46 H 3.360038 3.611659 4.716536 5.485208 5.324328 47 H 3.995922 4.610995 5.522540 5.912962 5.448124 48 H 2.664140 3.038841 3.795235 4.214875 3.949846 31 32 33 34 35 31 C 0.000000 32 H 5.716749 0.000000 33 H 2.932511 4.152789 0.000000 34 H 4.416178 5.389049 5.246784 0.000000 35 H 2.804370 7.004384 4.399141 3.488490 0.000000 36 H 7.763781 9.349386 8.016301 5.250116 5.199815 37 H 9.098935 9.416127 9.050839 5.696618 6.828916 38 H 10.984153 10.352279 10.832886 7.057464 8.936653 39 H 9.376957 8.350171 9.752563 4.963611 8.037999 40 H 7.066938 7.169675 7.724419 2.690499 5.584984 41 H 3.358331 5.064371 5.007871 3.154415 4.414022 42 H 3.376739 6.941951 5.223274 6.904349 5.947250 43 H 2.129389 6.932726 3.785511 6.532424 4.530594 44 H 2.972098 5.153431 2.541037 3.533789 2.451127 45 H 4.130979 4.682542 3.704994 2.395657 3.255609 46 H 4.353287 7.438525 6.392359 2.552609 3.054035 47 H 4.500942 8.579559 6.691691 3.836882 2.508508 48 H 3.199552 7.594926 5.775270 3.652356 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686113 2.449297 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465972 0.000000 41 H 8.175721 8.844698 10.138035 7.347780 5.422089 42 H 10.993774 12.213871 13.900903 11.566139 9.465797 43 H 9.610537 11.099390 13.062759 11.485290 9.182101 44 H 5.522521 6.719746 8.685255 7.982776 5.776855 45 H 4.826566 5.503580 7.206831 6.318152 4.271909 46 H 5.799915 6.801970 8.358384 6.287449 3.971019 47 H 5.429638 6.936448 8.818249 7.500055 5.133444 48 H 6.718182 8.072321 9.856941 7.990568 5.625214 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657834 6.246663 4.715716 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371366 6.436862 6.187913 4.651682 4.332075 47 H 4.720073 6.816390 6.074730 4.766623 4.906486 48 H 3.315714 5.103954 4.705245 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628405505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229880743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000025 0.000007 -0.000006 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3459 3289. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2757 2671. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000112 0.000005798 0.000002219 2 9 0.000002946 0.000004365 0.000002010 3 9 -0.000002762 -0.000002500 -0.000001352 4 8 -0.000001151 -0.000001331 -0.000000604 5 7 0.000004948 -0.000001150 -0.000000005 6 7 0.000004710 -0.000003835 -0.000000950 7 7 0.000007330 -0.000003104 -0.000000299 8 7 -0.000001563 0.000001311 0.000000364 9 7 -0.000003693 -0.000007498 -0.000003374 10 6 0.000006369 -0.000004907 -0.000001058 11 6 0.000006477 -0.000000901 0.000000442 12 6 0.000003135 0.000000485 0.000000580 13 6 0.000000370 0.000000776 0.000000253 14 6 -0.000001190 0.000003252 0.000001163 15 6 -0.000004127 0.000003450 0.000000885 16 6 -0.000000903 0.000003129 0.000001106 17 6 -0.000000247 0.000004066 0.000001539 18 6 -0.000001057 0.000001737 0.000000567 19 6 -0.000003206 -0.000005984 -0.000002677 20 6 -0.000001658 -0.000000211 -0.000000258 21 6 -0.000000845 -0.000000021 -0.000000125 22 6 -0.000001362 -0.000001861 -0.000000938 23 6 -0.000002731 -0.000003993 -0.000001886 24 6 -0.000003500 -0.000004263 -0.000002051 25 6 -0.000002917 -0.000002386 -0.000001266 26 6 0.000000135 0.000000925 0.000000308 27 6 -0.000001308 -0.000000892 -0.000000469 28 6 -0.000001429 -0.000000804 -0.000000347 29 6 -0.000000093 0.000001054 0.000000313 30 6 0.000001377 0.000002751 0.000001253 31 6 0.000001465 0.000002607 0.000001238 32 1 0.000006709 -0.000006771 -0.000001863 33 1 0.000007001 0.000000859 0.000001205 34 1 -0.000001308 -0.000001203 -0.000000626 35 1 -0.000000149 0.000004821 0.000001864 36 1 0.000000150 0.000004959 0.000001958 37 1 0.000000181 0.000001631 0.000000661 38 1 -0.000000774 -0.000001690 -0.000000736 39 1 -0.000004483 -0.000005913 -0.000002835 40 1 -0.000003554 -0.000002558 -0.000001405 41 1 -0.000002366 -0.000002292 -0.000001204 42 1 -0.000000219 0.000001037 0.000000367 43 1 0.000002429 0.000004196 0.000001920 44 1 0.000004081 0.000002349 0.000001387 45 1 0.000003204 0.000000106 0.000000423 46 1 -0.000005142 0.000001781 0.000000081 47 1 -0.000005079 0.000005093 0.000001365 48 1 -0.000004317 0.000003531 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007498 RMS 0.000002833 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 0.000000037 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= 1.73D-11 DEPred=-1.38D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.55545621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 -0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34689 0.00000 0.00000 0.00003 0.00003 -1.34686 D15 2.79769 0.00000 0.00000 0.00003 0.00003 2.79772 D16 0.75075 0.00000 0.00000 0.00003 0.00003 0.75078 D17 1.70846 0.00000 0.00000 0.00003 0.00003 1.70849 D18 -0.43014 0.00000 0.00000 0.00003 0.00003 -0.43011 D19 -2.47708 0.00000 0.00000 0.00003 0.00003 -2.47705 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13499 -0.00000 0.00000 -0.00000 -0.00000 -3.13499 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D26 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 -0.00000 -0.00000 -3.13866 D28 0.01064 0.00000 0.00000 0.00000 0.00000 0.01064 D29 -3.13833 0.00000 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-0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.145975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902633 8.103278 6.707128 2 9 0 -1.697538 11.031074 3.033331 3 9 0 2.321370 9.169082 -0.074003 4 8 0 1.177220 8.315192 4.492719 5 7 0 1.079591 11.286780 4.980640 6 7 0 2.365606 11.070314 5.324537 7 7 0 2.158114 13.025405 4.211696 8 7 0 -0.480596 7.326320 6.511783 9 7 0 3.577259 4.015167 12.028423 10 6 0 2.968214 12.140235 4.843156 11 6 0 0.976811 12.448669 4.315903 12 6 0 0.046936 10.313840 5.240965 13 6 0 0.063465 9.133601 4.239661 14 6 0 -1.258227 8.319398 4.395987 15 6 0 -1.262762 7.089750 3.487162 16 6 0 -1.428025 7.895489 5.824424 17 6 0 -2.170555 7.374859 8.072371 18 6 0 -0.877251 7.027809 7.795488 19 6 0 2.820836 4.525238 11.312943 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209555 6.270299 10.078506 22 6 0 0.686222 5.659431 10.933966 23 6 0 1.889847 5.153204 10.432469 24 6 0 2.181550 5.265161 9.070341 25 6 0 1.275839 5.875772 8.223208 26 6 0 0.192926 9.629564 2.812041 27 6 0 1.221435 9.171283 1.995194 28 6 0 1.317938 9.627580 0.693813 29 6 0 0.424518 10.533197 0.153494 30 6 0 -0.603793 11.000375 0.960248 31 6 0 -0.697579 10.542478 2.259121 32 1 0 4.028983 12.289537 4.958760 33 1 0 0.036833 12.824729 3.947840 34 1 0 0.991242 7.853602 5.328397 35 1 0 -2.085155 8.975309 4.125427 36 1 0 -2.727371 7.232268 8.982115 37 1 0 -1.127914 6.671732 10.482410 38 1 0 0.464204 5.577263 11.987852 39 1 0 3.110977 4.872912 8.683940 40 1 0 1.495148 5.957211 7.169209 41 1 0 1.937577 8.464193 2.381876 42 1 0 0.535073 10.864592 -0.868047 43 1 0 -1.328195 11.713700 0.596334 44 1 0 -0.907532 10.831549 5.209673 45 1 0 0.199281 9.921133 6.243410 46 1 0 -0.412466 6.452162 3.721730 47 1 0 -2.178393 6.518452 3.627668 48 1 0 -1.197897 7.387583 2.442193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646904 4.215455 4.784680 0.000000 5 N 5.382709 3.401447 5.619259 3.012961 0.000000 6 N 6.202355 4.664794 5.723712 3.113660 1.348688 7 N 7.487702 4.497994 5.767590 4.819464 2.185704 8 N 2.551095 5.225493 7.390491 2.793356 4.523696 9 N 9.328335 12.568139 13.213963 9.002068 10.430051 10 C 7.364663 5.125909 5.781402 4.238092 2.077062 11 C 6.296862 3.287356 5.642234 4.142108 1.342544 12 C 3.966885 2.903664 5.893420 2.414954 1.442483 13 C 3.993457 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822639 15 C 3.752945 3.991119 5.463655 2.909702 5.033106 16 C 1.731130 4.206511 7.104326 2.955823 4.301275 17 C 1.711847 6.243683 9.474177 4.990564 5.951922 18 C 2.538372 6.275121 8.760429 4.097131 5.467306 19 C 8.171536 11.458341 12.307611 7.973749 9.425946 20 C 3.975418 7.546990 9.488121 4.770625 6.242810 21 C 4.688142 8.632125 10.857346 6.107843 7.267409 22 C 6.059573 9.846669 11.669050 6.984540 8.201456 23 C 6.748997 10.107716 11.256085 6.766582 8.246194 24 C 6.283996 9.205355 9.943801 5.591600 7.362056 25 C 4.971912 7.896387 8.987921 4.458367 6.311242 26 C 5.204204 2.363694 3.615463 2.349700 2.869731 27 C 6.352235 3.613440 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602895 29 C 7.741096 3.611712 2.347469 4.931023 4.929335 30 C 6.834067 2.344119 3.602760 4.781272 4.367992 31 C 5.531431 1.355745 4.055088 3.669419 3.334514 32 H 8.284254 6.171228 6.162944 4.913773 3.115271 33 H 6.208562 2.657361 5.895599 4.683300 2.125866 34 H 4.138297 4.753230 5.717137 0.972631 3.451877 35 H 2.844976 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132989 10.547716 6.047580 6.851557 37 H 4.410409 8.649689 11.382977 6.625028 7.512737 38 H 6.752954 10.705169 12.721579 8.011346 9.059708 39 H 7.106797 9.642311 9.786834 5.758041 7.679757 40 H 4.915242 7.283050 7.966360 3.581166 5.776403 41 H 6.501208 4.497480 2.583701 2.248556 3.931502 42 H 8.765042 4.498112 2.587686 5.970730 5.889132 43 H 7.270200 2.557605 4.499306 5.745327 5.020142 44 H 3.696791 2.323873 6.411461 3.345484 2.051426 45 H 3.625121 3.890308 6.706604 2.569110 2.057796 46 H 4.223709 4.805386 5.409538 2.567568 5.213887 47 H 3.538259 4.576922 6.401255 3.903424 5.931437 48 H 4.648443 3.724797 4.678699 3.272048 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850557 6.688255 0.000000 9 N 9.807410 12.012476 7.606790 0.000000 10 C 1.318938 1.355924 6.152429 10.863504 0.000000 11 C 2.201354 1.318697 5.760588 11.720463 2.082982 12 C 2.440383 3.587346 3.289155 9.909896 3.468117 13 C 3.198072 4.419783 2.953777 9.960418 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690860 6.889074 3.133062 10.287468 6.726610 16 C 4.972026 6.463538 1.301552 8.865629 6.189320 17 C 6.464034 8.097584 2.300816 7.744369 7.716449 18 C 5.741390 7.617622 1.376351 6.843714 7.045620 19 C 8.882919 11.095934 6.465034 1.159422 9.993400 20 C 6.221091 8.289313 2.455748 5.377765 7.516414 21 C 7.229925 9.255095 3.729633 4.819518 8.483116 22 C 7.972682 10.080325 4.867821 3.501363 9.181844 23 C 7.831315 10.037008 5.070820 2.586418 9.012319 24 C 6.911202 9.155783 4.228667 3.501534 8.108919 25 C 6.047573 8.245477 2.849233 4.820586 7.316582 26 C 3.620626 4.165661 4.409836 11.310034 4.258065 27 C 3.999997 4.543623 5.167240 11.523937 4.469542 28 C 4.962126 4.962521 6.509938 12.848234 5.123856 29 C 5.549415 5.068083 7.178518 13.908215 5.571884 30 C 5.279133 4.722371 6.658332 13.739681 5.397730 31 C 4.365603 4.258222 5.336280 12.502772 4.761103 32 H 2.094546 2.144705 6.883437 10.892630 1.077444 33 H 3.224353 2.147026 6.088845 12.467511 3.140560 34 H 3.498017 5.418132 1.960799 8.143182 4.745429 35 H 5.063218 5.866519 3.314885 10.914361 6.005700 36 H 7.351659 8.954625 3.340567 7.705718 8.582471 37 H 7.625998 9.512570 4.075952 5.620156 8.859118 38 H 8.842437 10.900126 5.825735 3.483232 10.019448 39 H 7.088650 9.347303 4.861777 3.484066 8.221070 40 H 5.504937 7.690630 2.492035 5.631934 6.768326 41 H 3.954027 4.919506 4.919191 10.748872 4.542400 42 H 6.460749 5.753883 8.246990 14.916047 6.337609 43 H 6.034403 5.190930 7.413505 14.629544 6.056117 44 H 3.283844 3.899634 3.763561 10.633521 4.107116 45 H 2.618761 4.195401 2.695795 8.930708 3.814723 46 H 5.622633 7.074990 2.924583 9.531947 6.711242 47 H 6.651822 7.841353 3.442860 10.486499 7.718122 48 H 5.879538 6.795513 4.132775 11.228139 6.760829 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439432 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866900 3.896908 2.549992 1.529058 0.000000 16 C 5.365661 2.892120 2.503785 1.499654 2.477765 17 C 7.054113 4.644538 4.772178 3.903883 4.682896 18 C 6.703042 4.263532 4.238302 3.656494 4.325982 19 C 10.730319 8.835799 8.880958 8.881368 9.192134 20 C 7.544455 5.242670 5.249701 4.912691 5.438174 21 C 8.531548 6.310136 6.508851 6.131032 6.725069 22 C 9.485617 7.381223 7.567786 7.321303 7.829382 23 C 9.563985 7.548522 7.584860 7.508280 7.869335 24 C 8.698210 6.686543 6.541145 6.558203 6.809133 25 C 7.652413 5.486385 5.286959 5.200040 5.508935 26 C 3.289898 2.527690 1.516852 2.516200 3.004242 27 C 4.023281 3.635920 2.525856 3.555030 3.567910 28 C 4.603743 4.771058 3.793516 4.696175 4.572023 29 C 4.615161 5.106177 4.334281 5.072601 5.081101 30 C 3.981995 4.383984 3.832053 4.406838 4.702396 31 C 3.266114 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118825 6.635760 7.563462 33 H 1.077242 2.824330 3.702742 4.709142 5.898403 34 H 4.705315 2.636688 1.919508 2.479207 3.009011 35 H 4.634236 2.753525 2.157469 1.089601 2.153844 36 H 7.918670 5.584717 5.821916 4.936883 5.688576 37 H 8.707966 6.489835 6.815577 6.306848 7.009024 38 H 10.312021 8.254075 8.534787 8.253635 8.805212 39 H 9.001473 7.130646 6.869673 7.025294 7.144960 40 H 7.109786 4.979524 4.552079 4.566374 4.737740 41 H 4.532061 3.894882 2.722456 3.780314 3.654165 42 H 5.438545 6.153181 5.413634 6.115880 6.037342 43 H 4.437164 5.042141 4.676266 5.095443 5.453631 44 H 2.639062 1.086283 2.183297 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183949 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818483 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191995 5.722687 10.257943 6.734673 27 C 4.828073 7.187824 6.530112 10.533957 7.362848 28 C 6.071543 8.466845 7.874735 11.876806 8.739052 29 C 6.522949 8.911684 8.507786 12.898497 9.517754 30 C 5.829227 8.135195 7.910535 12.682025 9.047036 31 C 4.500165 6.782134 6.560224 11.426203 7.714651 32 H 7.059460 8.501935 7.733301 10.105424 8.039395 33 H 5.474010 7.182298 7.017423 11.440147 8.010591 34 H 2.469949 4.213733 3.203082 7.088033 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032717 2.677066 4.580232 2.144417 41 H 4.847869 7.102474 6.268464 9.800993 6.920229 42 H 7.580138 9.971446 9.579791 13.920799 10.586204 43 H 6.474691 8.684828 8.601671 13.554857 9.808984 44 H 3.044550 4.662507 4.599542 9.535208 5.743940 45 H 2.631902 3.929979 3.455313 7.854196 4.314586 46 H 2.745155 4.782293 4.140398 8.473122 5.014345 47 H 2.699077 4.526465 4.395809 9.382358 5.560920 48 H 3.427887 5.713592 5.374943 10.150539 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999348 7.884729 6.674158 27 C 8.706513 9.618793 9.369063 8.138631 7.046382 28 C 10.083504 11.000273 10.732593 9.483815 8.412468 29 C 10.820361 11.833877 11.693966 10.504738 9.356101 30 C 10.279673 11.387048 11.407481 10.316221 9.085436 31 C 8.923703 10.050472 10.126335 9.084722 7.825781 32 H 8.967064 9.530762 9.244708 8.346254 7.705374 33 H 8.978103 10.028417 10.214518 9.380133 8.252388 34 H 5.149009 6.027422 5.843902 4.703085 3.517490 35 H 6.802507 8.064228 8.377822 7.511467 6.139643 36 H 2.909786 4.235109 5.267326 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286221 9.086848 8.704997 7.418146 6.423315 42 H 11.894916 12.899769 12.734089 11.525453 10.396537 43 H 10.990612 12.148196 12.253385 11.212081 9.951462 44 H 6.708033 7.877714 8.206493 7.445257 6.197437 45 H 5.310716 6.356141 6.568057 5.796465 4.630715 46 H 6.362613 7.338384 7.212625 6.061809 4.842097 47 H 6.749164 7.894677 8.044862 7.085375 5.784786 48 H 7.780644 8.868292 8.852746 7.736775 6.467231 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138015 5.136980 5.711878 6.258393 6.254011 33 H 3.394626 4.308571 4.738321 4.449549 3.558704 34 H 3.181729 3.591589 4.973239 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234983 8.256507 9.528799 9.938566 9.113648 37 H 8.326340 9.154235 10.513604 11.135864 10.472985 38 H 10.034453 10.646294 12.028685 12.830233 12.335267 39 H 8.100615 8.172251 9.469107 10.584158 10.535688 40 H 5.845244 6.097180 7.445386 8.444298 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899037 4.197840 5.176414 5.237206 4.263611 45 H 3.443739 4.433329 5.668826 6.124739 5.451742 46 H 3.360047 3.611672 4.716552 5.485225 5.324343 47 H 3.995925 4.610998 5.522546 5.912969 5.448130 48 H 2.664143 3.038842 3.795240 4.214886 3.949859 31 32 33 34 35 31 C 0.000000 32 H 5.716700 0.000000 33 H 2.932542 4.152789 0.000000 34 H 4.416178 5.389065 5.246803 0.000000 35 H 2.804369 7.004372 4.399137 3.488492 0.000000 36 H 7.763775 9.349421 8.016257 5.250123 5.199813 37 H 9.098920 9.416157 9.050780 5.696621 6.828910 38 H 10.984139 10.352313 10.832830 7.057466 8.936648 39 H 9.376960 8.350211 9.752559 4.963613 8.038003 40 H 7.066944 7.169711 7.724423 2.690504 5.584988 41 H 3.358331 5.064342 5.007928 3.154419 4.414021 42 H 3.376739 6.941870 5.223328 6.904352 5.947249 43 H 2.129389 6.932655 3.785535 6.532424 4.530593 44 H 2.972104 5.153433 2.541027 3.533780 2.451125 45 H 4.130978 4.682551 3.704983 2.395648 3.255623 46 H 4.353298 7.438525 6.392387 2.552609 3.054035 47 H 4.500946 8.579553 6.691701 3.836885 2.508506 48 H 3.199562 7.594902 5.775300 3.652352 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686112 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175728 8.844704 10.138045 7.347800 5.422109 42 H 10.993772 12.213864 13.900900 11.566156 9.465814 43 H 9.610528 11.099371 13.062742 11.485295 9.182109 44 H 5.522496 6.719702 8.685211 7.982750 5.776835 45 H 4.826572 5.503560 7.206803 6.318124 4.271891 46 H 5.799914 6.801976 8.358395 6.287464 3.971030 47 H 5.429643 6.936461 8.818267 7.500075 5.133460 48 H 6.718184 8.072325 9.856949 7.990580 5.625223 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246670 4.715723 0.000000 45 H 4.478368 7.181622 6.118492 1.767061 0.000000 46 H 3.371377 6.436880 6.187927 4.651677 4.332073 47 H 4.720075 6.816398 6.074736 4.766616 4.906493 48 H 3.315709 5.103966 4.705259 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633601560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235076685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000026 -0.000004 0.000002 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 4 cycles NFock= 4 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 0.000000128 0.000005760 0.000002297 2 9 0.000002920 0.000004310 0.000002052 3 9 -0.000002838 -0.000002481 -0.000001260 4 8 -0.000001017 -0.000001403 -0.000000743 5 7 0.000004629 -0.000001464 0.000000158 6 7 0.000004612 -0.000003691 -0.000000878 7 7 0.000007746 -0.000003174 -0.000000334 8 7 -0.000001399 0.000001276 0.000000281 9 7 -0.000003622 -0.000007570 -0.000003329 10 6 0.000006288 -0.000004602 -0.000001172 11 6 0.000006578 -0.000001028 0.000000371 12 6 0.000003214 0.000000684 0.000000634 13 6 0.000000125 0.000000795 0.000000416 14 6 -0.000001114 0.000003195 0.000001052 15 6 -0.000004109 0.000003400 0.000000793 16 6 -0.000000905 0.000003312 0.000001152 17 6 -0.000000245 0.000004135 0.000001585 18 6 -0.000001166 0.000001760 0.000000580 19 6 -0.000003306 -0.000005887 -0.000002755 20 6 -0.000001623 -0.000000240 -0.000000323 21 6 -0.000000863 -0.000000004 -0.000000080 22 6 -0.000001381 -0.000001895 -0.000000859 23 6 -0.000002654 -0.000004044 -0.000001851 24 6 -0.000003450 -0.000004262 -0.000002047 25 6 -0.000002988 -0.000002360 -0.000001274 26 6 0.000000129 0.000000807 0.000000396 27 6 -0.000001310 -0.000000881 -0.000000513 28 6 -0.000001391 -0.000000734 -0.000000583 29 6 -0.000000087 0.000000964 0.000000440 30 6 0.000001363 0.000002748 0.000001233 31 6 0.000001459 0.000002666 0.000001170 32 1 0.000006635 -0.000006828 -0.000001830 33 1 0.000006906 0.000000926 0.000001136 34 1 -0.000001388 -0.000001201 -0.000000618 35 1 -0.000000102 0.000004827 0.000001855 36 1 0.000000136 0.000004939 0.000001904 37 1 0.000000183 0.000001606 0.000000642 38 1 -0.000000771 -0.000001694 -0.000000773 39 1 -0.000004497 -0.000005913 -0.000002827 40 1 -0.000003562 -0.000002549 -0.000001429 41 1 -0.000002317 -0.000002343 -0.000001150 42 1 -0.000000215 0.000001027 0.000000387 43 1 0.000002440 0.000004189 0.000001912 44 1 0.000004198 0.000002412 0.000001439 45 1 0.000003161 0.000000055 0.000000401 46 1 -0.000005131 0.000001789 0.000000084 47 1 -0.000005082 0.000005123 0.000001391 48 1 -0.000004318 0.000003544 0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007746 RMS 0.000002834 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 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= -3.37D-11 DEPred=-1.15D-11 R= 2.94D+00 Trust test= 2.94D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.50593991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.613462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902629 8.103296 6.707141 2 9 0 -1.697554 11.031067 3.033308 3 9 0 2.321376 9.169067 -0.073992 4 8 0 1.177219 8.315219 4.492734 5 7 0 1.079582 11.286796 4.980644 6 7 0 2.365584 11.070340 5.324601 7 7 0 2.158139 13.025394 4.211686 8 7 0 -0.480595 7.326330 6.511787 9 7 0 3.577263 4.015132 12.028397 10 6 0 2.968212 12.140245 4.843209 11 6 0 0.976831 12.448663 4.315865 12 6 0 0.046917 10.313864 5.240959 13 6 0 0.063458 9.133617 4.239665 14 6 0 -1.258229 8.319407 4.395993 15 6 0 -1.262755 7.089755 3.487173 16 6 0 -1.428024 7.895501 5.824431 17 6 0 -2.170549 7.374873 8.072381 18 6 0 -0.877247 7.027818 7.795493 19 6 0 2.820840 4.525211 11.312923 20 6 0 0.069067 6.385243 8.712451 21 6 0 -0.209548 6.270291 10.078506 22 6 0 0.686228 5.659415 10.933959 23 6 0 1.889851 5.153188 10.432456 24 6 0 2.181552 5.265154 9.070328 25 6 0 1.275841 5.875773 8.223201 26 6 0 0.192920 9.629568 2.812041 27 6 0 1.221435 9.171284 1.995202 28 6 0 1.317939 9.627567 0.693815 29 6 0 0.424513 10.533171 0.153484 30 6 0 -0.603803 11.000351 0.960229 31 6 0 -0.697590 10.542469 2.259107 32 1 0 4.028977 12.289549 4.958852 33 1 0 0.036868 12.824711 3.947752 34 1 0 0.991238 7.853628 5.328411 35 1 0 -2.085160 8.975312 4.125430 36 1 0 -2.727363 7.232283 8.982126 37 1 0 -1.127905 6.671724 10.482414 38 1 0 0.464213 5.577240 11.987845 39 1 0 3.110976 4.872904 8.683922 40 1 0 1.495147 5.957218 7.169203 41 1 0 1.937581 8.464203 2.381894 42 1 0 0.535069 10.864555 -0.868061 43 1 0 -1.328209 11.713667 0.596305 44 1 0 -0.907547 10.831578 5.209648 45 1 0 0.199244 9.921165 6.243409 46 1 0 -0.412453 6.452176 3.721741 47 1 0 -2.178380 6.518450 3.627684 48 1 0 -1.197897 7.387584 2.442202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849855 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646898 4.215456 4.784678 0.000000 5 N 5.382701 3.401470 5.619268 3.012948 0.000000 6 N 6.202324 4.664831 5.723775 3.113664 1.348688 7 N 7.487704 4.498031 5.767577 4.819434 2.185705 8 N 2.551095 5.225503 7.390481 2.793353 4.523698 9 N 9.328336 12.568160 13.213937 9.002065 10.430068 10 C 7.364644 5.125953 5.781449 4.238078 2.077062 11 C 6.296874 3.287379 5.642197 4.142076 1.342544 12 C 3.966878 2.903667 5.893422 2.414954 1.442483 13 C 3.993453 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789322 2.437372 3.822640 15 C 3.752951 3.991113 5.463646 2.909706 5.033106 16 C 1.731130 4.206517 7.104320 2.955820 4.301273 17 C 1.711847 6.243695 9.474171 4.990558 5.951918 18 C 2.538372 6.275134 8.760418 4.097127 5.467307 19 C 8.171536 11.458362 12.307587 7.973746 9.425962 20 C 3.975418 7.547006 9.488106 4.770621 6.242816 21 C 4.688143 8.632146 10.857333 6.107839 7.267418 22 C 6.059574 9.846692 11.669034 6.984536 8.201469 23 C 6.748998 10.107736 11.256063 6.766579 8.246208 24 C 6.283995 9.205369 9.943776 5.591597 7.362067 25 C 4.971911 7.896399 8.987900 4.458364 6.311249 26 C 5.204203 2.363694 3.615463 2.349699 2.869741 27 C 6.352233 3.613441 2.343382 2.640543 3.661745 28 C 7.503111 4.066477 1.344111 4.021672 4.602907 29 C 7.741097 3.611711 2.347469 4.931021 4.929355 30 C 6.834070 2.344118 3.602760 4.781272 4.368017 31 C 5.531434 1.355745 4.055088 3.669419 3.334535 32 H 8.284225 6.171276 6.163020 4.913765 3.115271 33 H 6.208594 2.657365 5.895518 4.683260 2.125866 34 H 4.138288 4.753232 5.717132 0.972631 3.451867 35 H 2.844978 2.359893 6.090176 3.348693 4.011227 36 H 2.442323 7.133001 10.547709 6.047574 6.851552 37 H 4.410412 8.649714 11.382969 6.625024 7.512747 38 H 6.752956 10.705195 12.721564 8.011342 9.059723 39 H 7.106795 9.642322 9.786805 5.758039 7.679768 40 H 4.915240 7.283056 7.966335 3.581163 5.776407 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765044 4.498112 2.587686 5.970728 5.889154 43 H 7.270206 2.557605 4.499306 5.745326 5.020170 44 H 3.696804 2.323867 6.411454 3.345486 2.051427 45 H 3.625094 3.890305 6.706612 2.569116 2.057795 46 H 4.223717 4.805379 5.409519 2.567570 5.213881 47 H 3.538266 4.576919 6.401248 3.903426 5.931437 48 H 4.648446 3.724785 4.678696 3.272058 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850542 6.688252 0.000000 9 N 9.807396 12.012482 7.606789 0.000000 10 C 1.318938 1.355924 6.152415 10.863486 0.000000 11 C 2.201353 1.318697 5.760596 11.720488 2.082982 12 C 2.440382 3.587347 3.289169 9.909929 3.468117 13 C 3.198087 4.419774 2.953780 9.960425 4.223940 14 C 4.643486 5.818234 2.463230 10.008115 5.715033 15 C 5.690873 6.889068 3.133055 10.287448 6.726616 16 C 4.972011 6.463537 1.301552 8.865628 6.189309 17 C 6.463998 8.097585 2.300816 7.744370 7.716423 18 C 5.741362 7.617622 1.376351 6.843714 7.045598 19 C 8.882903 11.095938 6.465032 1.159422 9.993380 20 C 6.221065 8.289314 2.455748 5.377766 7.516391 21 C 7.229895 9.255103 3.729633 4.819519 8.483092 22 C 7.972656 10.080334 4.867821 3.501363 9.181821 23 C 7.831296 10.037011 5.070819 2.586418 9.012298 24 C 6.911188 9.155779 4.228665 3.501533 8.108899 25 C 6.047557 8.245471 2.849231 4.820586 7.316562 26 C 3.620670 4.165661 4.409835 11.310035 4.258097 27 C 4.000048 4.543609 5.167234 11.523925 4.469575 28 C 4.962190 4.962518 6.509932 12.848218 5.123907 29 C 5.549483 5.068101 7.178515 13.908207 5.571949 30 C 5.279194 4.722403 6.658333 13.739685 5.397794 31 C 4.365653 4.258247 5.336283 12.502780 4.761152 32 H 2.094545 2.144705 6.883414 10.892589 1.077444 33 H 3.224353 2.147027 6.088863 12.467555 3.140560 34 H 3.498010 5.418108 1.960794 8.143181 4.745412 35 H 5.063227 5.866532 3.314886 10.914362 6.005712 36 H 7.351617 8.954628 3.340567 7.705721 8.582442 37 H 7.625964 9.512584 4.075954 5.620156 8.859094 38 H 8.842408 10.900140 5.825735 3.483232 10.019425 39 H 7.088643 9.347294 4.861775 3.484065 8.221053 40 H 5.504927 7.690616 2.492031 5.631934 6.768307 41 H 3.954068 4.919476 4.919181 10.748852 4.542417 42 H 6.460820 5.753904 8.246985 14.916038 6.337679 43 H 6.034464 5.190976 7.413508 14.629553 6.056187 44 H 3.283841 3.899639 3.763592 10.633570 4.107116 45 H 2.618748 4.195403 2.695807 8.930751 3.814716 46 H 5.622640 7.074969 2.924576 9.531923 6.711238 47 H 6.651830 7.841351 3.442847 10.486468 7.718128 48 H 5.879566 6.795509 4.132770 11.228122 6.760849 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439416 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866888 3.896908 2.549992 1.529058 0.000000 16 C 5.365667 2.892122 2.503784 1.499654 2.477765 17 C 7.054130 4.644542 4.772177 3.903883 4.682896 18 C 6.703057 4.263546 4.238304 3.656494 4.325977 19 C 10.730344 8.835830 8.880964 8.881365 9.192116 20 C 7.544473 5.242692 5.249706 4.912690 5.438163 21 C 8.531577 6.310160 6.508857 6.131032 6.725060 22 C 9.485647 7.381251 7.567793 7.321302 7.829370 23 C 9.564008 7.548551 7.584866 7.508278 7.869318 24 C 8.698223 6.686569 6.541149 6.558198 6.809115 25 C 7.652422 5.486408 5.286963 5.200036 5.508918 26 C 3.289878 2.527691 1.516852 2.516199 3.004237 27 C 4.023247 3.635921 2.525855 3.555028 3.567904 28 C 4.603714 4.771060 3.793516 4.696173 4.572015 29 C 4.615147 5.106181 4.334281 5.072598 5.081090 30 C 3.981997 4.383988 3.832053 4.406836 4.702385 31 C 3.266116 3.081881 2.546893 3.134102 3.707936 32 H 3.123194 4.454179 5.118835 6.635765 7.563473 33 H 1.077242 2.824330 3.702715 4.709136 5.898380 34 H 4.705295 2.636693 1.919509 2.479204 3.009010 35 H 4.634244 2.753522 2.157468 1.089601 2.153845 36 H 7.918691 5.584721 5.821914 4.936883 5.688576 37 H 8.708000 6.489857 6.815584 6.306851 7.009018 38 H 10.312057 8.254103 8.534794 8.253636 8.805200 39 H 9.001479 7.130673 6.869677 7.025288 7.144939 40 H 7.109785 4.979544 4.552080 4.566367 4.737722 41 H 4.532019 3.894882 2.722456 3.780312 3.654162 42 H 5.438533 6.153184 5.413634 6.115877 6.037330 43 H 4.437178 5.042145 4.676266 5.095441 5.453619 44 H 2.639070 1.086283 2.183298 2.663835 4.134530 45 H 3.272356 1.087347 2.157234 2.846542 4.213213 46 H 6.183926 4.175127 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818468 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014989 2.496361 3.708415 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753458 2.446515 2.417699 25 C 4.140566 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257944 6.734673 27 C 4.828069 7.187819 6.530106 10.533946 7.362840 28 C 6.071539 8.466842 7.874729 11.876792 8.739043 29 C 6.522947 8.911685 8.507784 12.898490 9.517751 30 C 5.829227 8.135200 7.910538 12.682029 9.047039 31 C 4.500167 6.782140 6.560229 11.426211 7.714657 32 H 7.059444 8.501895 7.733264 10.105383 8.039355 33 H 5.474025 7.182339 7.017456 11.440190 8.010628 34 H 2.469943 4.213724 3.203075 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718416 2.721981 4.570542 2.155825 38 H 6.851465 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876082 4.619404 2.667717 3.397234 40 H 3.756366 4.032717 2.677065 4.580232 2.144417 41 H 4.847864 7.102465 6.268454 9.800973 6.920215 42 H 7.580136 9.971446 9.579789 13.920790 10.586199 43 H 6.474693 8.684836 8.601677 13.554866 9.808991 44 H 3.044569 4.662534 4.599576 9.535256 5.743980 45 H 2.631892 3.929969 3.455322 7.854237 4.314610 46 H 2.745156 4.782295 4.140393 8.473100 5.014333 47 H 2.699075 4.526461 4.395797 9.382329 5.560901 48 H 3.427887 5.713591 5.374939 10.150522 6.475022 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015499 9.053785 8.999349 7.884727 6.674155 27 C 8.706507 9.618786 9.369052 8.138617 7.046370 28 C 10.083498 11.000265 10.732580 9.483799 8.412454 29 C 10.820362 11.833877 11.693960 10.504728 9.356092 30 C 10.279682 11.387057 11.407485 10.316220 9.085434 31 C 8.923714 10.050483 10.126343 9.084726 7.825784 32 H 8.967018 9.530716 9.244667 8.346218 7.705340 33 H 8.978156 10.028471 10.214559 9.380158 8.252410 34 H 5.149004 6.027418 5.843900 4.703083 3.517488 35 H 6.802512 8.064232 8.377823 7.511466 6.139641 36 H 2.909788 4.235111 5.267329 5.289123 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286208 9.086833 8.704978 7.418126 6.423297 42 H 11.894916 12.899768 12.734082 11.525441 10.396525 43 H 10.990626 12.148210 12.253394 11.212083 9.951463 44 H 6.708079 7.877762 8.206539 7.445299 6.197475 45 H 5.310740 6.356172 6.568095 5.796504 4.630748 46 H 6.362603 7.338369 7.212605 6.061788 4.842078 47 H 6.749147 7.894655 8.044835 7.085346 5.784760 48 H 7.780636 8.868282 8.852732 7.736759 6.467217 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138057 5.137031 5.711953 6.258481 6.254091 33 H 3.394574 4.308501 4.738247 4.449483 3.558657 34 H 3.181727 3.591586 4.973235 5.854998 5.614893 35 H 2.709740 3.938254 4.876730 4.949923 4.039022 36 H 7.234983 8.256503 9.528796 9.938567 9.113653 37 H 8.326347 9.154233 10.513602 11.135869 10.472999 38 H 10.034458 10.646288 12.028679 12.830235 12.335279 39 H 8.100611 8.172234 9.469087 10.584143 10.535683 40 H 5.845238 6.097165 7.445368 8.444283 8.269832 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197833 5.176406 5.237197 4.263602 45 H 3.443742 4.433335 5.668833 6.124744 5.451744 46 H 3.360037 3.611658 4.716534 5.485206 5.324326 47 H 3.995922 4.610994 5.522540 5.912961 5.448123 48 H 2.664140 3.038842 3.795235 4.214874 3.949845 31 32 33 34 35 31 C 0.000000 32 H 5.716759 0.000000 33 H 2.932504 4.152789 0.000000 34 H 4.416178 5.389047 5.246781 0.000000 35 H 2.804370 7.004386 4.399142 3.488490 0.000000 36 H 7.763781 9.349375 8.016306 5.250114 5.199815 37 H 9.098935 9.416111 9.050843 5.696615 6.828917 38 H 10.984153 10.352265 10.832893 7.057462 8.936653 39 H 9.376960 8.350180 9.752574 4.963614 8.037999 40 H 7.066941 7.169683 7.724428 2.690504 5.584983 41 H 3.358331 5.064377 5.007859 3.154414 4.414022 42 H 3.376739 6.941968 5.223263 6.904349 5.947250 43 H 2.129389 6.932741 3.785505 6.532424 4.530594 44 H 2.972096 5.153431 2.541039 3.533791 2.451127 45 H 4.130979 4.682540 3.704996 2.395659 3.255607 46 H 4.353285 7.438526 6.392353 2.552607 3.054035 47 H 4.500941 8.579561 6.691689 3.836880 2.508508 48 H 3.199551 7.594932 5.775264 3.652356 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686114 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465972 0.000000 41 H 8.175720 8.844694 10.138031 7.347778 5.422089 42 H 10.993773 12.213869 13.900901 11.566139 9.465797 43 H 9.610537 11.099390 13.062760 11.485293 9.182103 44 H 5.522522 6.719748 8.685261 7.982789 5.776866 45 H 4.826560 5.503577 7.206833 6.318166 4.271923 46 H 5.799917 6.801969 8.358381 6.287440 3.971009 47 H 5.429640 6.936448 8.818246 7.500044 5.133433 48 H 6.718183 8.072321 9.856939 7.990561 5.625208 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478376 7.181627 6.118493 1.767061 0.000000 46 H 3.371365 6.436860 6.187911 4.651683 4.332074 47 H 4.720073 6.816389 6.074729 4.766624 4.906484 48 H 3.315715 5.103953 4.705243 4.427657 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6627543315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229018573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000030 0.000006 -0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3257 1919. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000106 0.000005801 0.000002218 2 9 0.000002932 0.000004379 0.000002015 3 9 -0.000002778 -0.000002492 -0.000001342 4 8 -0.000001165 -0.000001316 -0.000000571 5 7 0.000005025 -0.000001061 -0.000000037 6 7 0.000004816 -0.000003891 -0.000000915 7 7 0.000007228 -0.000003137 -0.000000274 8 7 -0.000001559 0.000001296 0.000000364 9 7 -0.000003705 -0.000007484 -0.000003381 10 6 0.000006324 -0.000004978 -0.000001052 11 6 0.000006447 -0.000000796 0.000000398 12 6 0.000003126 0.000000442 0.000000582 13 6 0.000000400 0.000000745 0.000000256 14 6 -0.000001193 0.000003247 0.000001182 15 6 -0.000004126 0.000003451 0.000000893 16 6 -0.000000917 0.000003110 0.000001133 17 6 -0.000000256 0.000004063 0.000001517 18 6 -0.000001049 0.000001749 0.000000544 19 6 -0.000003175 -0.000006010 -0.000002653 20 6 -0.000001656 -0.000000208 -0.000000251 21 6 -0.000000860 -0.000000016 -0.000000122 22 6 -0.000001377 -0.000001855 -0.000000935 23 6 -0.000002724 -0.000003992 -0.000001902 24 6 -0.000003504 -0.000004259 -0.000002070 25 6 -0.000002890 -0.000002400 -0.000001269 26 6 0.000000174 0.000000910 0.000000306 27 6 -0.000001270 -0.000000907 -0.000000510 28 6 -0.000001420 -0.000000820 -0.000000329 29 6 -0.000000091 0.000001058 0.000000315 30 6 0.000001384 0.000002763 0.000001211 31 6 0.000001422 0.000002644 0.000001227 32 1 0.000006729 -0.000006776 -0.000001858 33 1 0.000006994 0.000000851 0.000001212 34 1 -0.000001310 -0.000001197 -0.000000627 35 1 -0.000000154 0.000004826 0.000001859 36 1 0.000000148 0.000004959 0.000001970 37 1 0.000000180 0.000001635 0.000000661 38 1 -0.000000777 -0.000001689 -0.000000725 39 1 -0.000004487 -0.000005908 -0.000002833 40 1 -0.000003557 -0.000002556 -0.000001398 41 1 -0.000002383 -0.000002279 -0.000001209 42 1 -0.000000220 0.000001039 0.000000367 43 1 0.000002430 0.000004194 0.000001925 44 1 0.000004063 0.000002345 0.000001381 45 1 0.000003212 0.000000109 0.000000430 46 1 -0.000005143 0.000001782 0.000000081 47 1 -0.000005080 0.000005094 0.000001365 48 1 -0.000004316 0.000003534 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007484 RMS 0.000002833 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 0.000000050 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= 9.78D-11 DEPred=-1.61D-11 R=-6.06D+00 Trust test=-6.06D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.56695699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.001447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902633 8.103279 6.707128 2 9 0 -1.697537 11.031073 3.033332 3 9 0 2.321372 9.169085 -0.074003 4 8 0 1.177220 8.315190 4.492719 5 7 0 1.079590 11.286779 4.980639 6 7 0 2.365607 11.070313 5.324532 7 7 0 2.158108 13.025408 4.211698 8 7 0 -0.480596 7.326318 6.511782 9 7 0 3.577258 4.015168 12.028424 10 6 0 2.968212 12.140237 4.843152 11 6 0 0.976806 12.448670 4.315907 12 6 0 0.046937 10.313837 5.240966 13 6 0 0.063466 9.133599 4.239661 14 6 0 -1.258226 8.319397 4.395986 15 6 0 -1.262761 7.089748 3.487161 16 6 0 -1.428025 7.895487 5.824423 17 6 0 -2.170555 7.374860 8.072371 18 6 0 -0.877251 7.027809 7.795487 19 6 0 2.820835 4.525238 11.312944 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209553 6.270304 10.078507 22 6 0 0.686223 5.659437 10.933967 23 6 0 1.889846 5.153204 10.432470 24 6 0 2.181548 5.265156 9.070341 25 6 0 1.275837 5.875767 8.223207 26 6 0 0.192927 9.629564 2.812041 27 6 0 1.221436 9.171283 1.995194 28 6 0 1.317940 9.627582 0.693813 29 6 0 0.424520 10.533200 0.153495 30 6 0 -0.603791 11.000377 0.960250 31 6 0 -0.697578 10.542479 2.259122 32 1 0 4.028981 12.289539 4.958752 33 1 0 0.036827 12.824731 3.947849 34 1 0 0.991242 7.853600 5.328396 35 1 0 -2.085154 8.975307 4.125426 36 1 0 -2.727370 7.232270 8.982116 37 1 0 -1.127910 6.671742 10.482411 38 1 0 0.464208 5.577273 11.987854 39 1 0 3.110972 4.872902 8.683939 40 1 0 1.495144 5.957202 7.169208 41 1 0 1.937578 8.464193 2.381876 42 1 0 0.535075 10.864596 -0.868046 43 1 0 -1.328193 11.713703 0.596337 44 1 0 -0.907532 10.831545 5.209676 45 1 0 0.199284 9.921130 6.243410 46 1 0 -0.412466 6.452160 3.721730 47 1 0 -2.178392 6.518451 3.627666 48 1 0 -1.197895 7.387581 2.442192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849847 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646904 4.215455 4.784680 0.000000 5 N 5.382707 3.401444 5.619258 3.012963 0.000000 6 N 6.202355 4.664790 5.723705 3.113660 1.348688 7 N 7.487698 4.497990 5.767592 4.819468 2.185704 8 N 2.551095 5.225492 7.390492 2.793356 4.523697 9 N 9.328335 12.568138 13.213965 9.002068 10.430051 10 C 7.364662 5.125905 5.781397 4.238094 2.077062 11 C 6.296857 3.287353 5.642238 4.142112 1.342544 12 C 3.966883 2.903664 5.893420 2.414954 1.442483 13 C 3.993456 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789326 2.437371 3.822638 15 C 3.752947 3.991120 5.463656 2.909701 5.033106 16 C 1.731130 4.206510 7.104326 2.955823 4.301275 17 C 1.711847 6.243681 9.474178 4.990564 5.951920 18 C 2.538372 6.275119 8.760430 4.097131 5.467305 19 C 8.171536 11.458340 12.307613 7.973749 9.425946 20 C 3.975418 7.546988 9.488122 4.770625 6.242809 21 C 4.688142 8.632121 10.857346 6.107842 7.267405 22 C 6.059572 9.846666 11.669050 6.984539 8.201453 23 C 6.748997 10.107715 11.256086 6.766582 8.246194 24 C 6.283996 9.205356 9.943804 5.591601 7.362059 25 C 4.971912 7.896388 8.987924 4.458369 6.311245 26 C 5.204203 2.363694 3.615463 2.349700 2.869730 27 C 6.352235 3.613441 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021674 4.602893 29 C 7.741095 3.611712 2.347469 4.931023 4.929333 30 C 6.834066 2.344119 3.602760 4.781273 4.367989 31 C 5.531430 1.355745 4.055088 3.669419 3.334511 32 H 8.284254 6.171222 6.162936 4.913774 3.115271 33 H 6.208555 2.657360 5.895607 4.683305 2.125866 34 H 4.138297 4.753230 5.717138 0.972631 3.451878 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132986 10.547717 6.047580 6.851554 37 H 4.410409 8.649684 11.382976 6.625026 7.512730 38 H 6.752954 10.705164 12.721579 8.011344 9.059703 39 H 7.106796 9.642313 9.786838 5.758044 7.679763 40 H 4.915242 7.283053 7.966364 3.581170 5.776410 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765042 4.498112 2.587686 5.970730 5.889130 43 H 7.270199 2.557605 4.499306 5.745327 5.020139 44 H 3.696786 2.323874 6.411462 3.345484 2.051426 45 H 3.625121 3.890309 6.706603 2.569109 2.057797 46 H 4.223710 4.805387 5.409541 2.567568 5.213888 47 H 3.538261 4.576922 6.401257 3.903424 5.931436 48 H 4.648444 3.724799 4.678700 3.272047 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850560 6.688256 0.000000 9 N 9.807413 12.012478 7.606790 0.000000 10 C 1.318938 1.355924 6.152432 10.863509 0.000000 11 C 2.201354 1.318696 5.760588 11.720462 2.082982 12 C 2.440383 3.587346 3.289154 9.909894 3.468117 13 C 3.198071 4.419784 2.953777 9.960417 4.223934 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690859 6.889075 3.133062 10.287468 6.726609 16 C 4.972027 6.463538 1.301552 8.865629 6.189321 17 C 6.464035 8.097581 2.300816 7.744369 7.716449 18 C 5.741393 7.617621 1.376351 6.843714 7.045622 19 C 8.882923 11.095936 6.465033 1.159422 9.993404 20 C 6.221094 8.289313 2.455748 5.377765 7.516417 21 C 7.229925 9.255091 3.729633 4.819518 8.483115 22 C 7.972683 10.080321 4.867821 3.501363 9.181844 23 C 7.831319 10.037009 5.070820 2.586418 9.012323 24 C 6.911209 9.155789 4.228667 3.501534 8.108927 25 C 6.047580 8.245482 2.849234 4.820586 7.316590 26 C 3.620622 4.165661 4.409836 11.310034 4.258062 27 C 3.999991 4.543625 5.167241 11.523938 4.469538 28 C 4.962120 4.962521 6.509939 12.848235 5.123850 29 C 5.549408 5.068081 7.178519 13.908215 5.571877 30 C 5.279126 4.722368 6.658333 13.739680 5.397723 31 C 4.365598 4.258220 5.336280 12.502771 4.761098 32 H 2.094546 2.144705 6.883440 10.892637 1.077444 33 H 3.224353 2.147026 6.088844 12.467508 3.140560 34 H 3.498019 5.418136 1.960800 8.143182 4.745432 35 H 5.063217 5.866518 3.314885 10.914361 6.005698 36 H 7.351660 8.954620 3.340567 7.705718 8.582471 37 H 7.625995 9.512562 4.075952 5.620156 8.859114 38 H 8.842436 10.900120 5.825735 3.483232 10.019446 39 H 7.088659 9.347312 4.861778 3.484066 8.221081 40 H 5.504947 7.690639 2.492035 5.631934 6.768337 41 H 3.954022 4.919509 4.919192 10.748874 4.542398 42 H 6.460741 5.753880 8.246990 14.916048 6.337601 43 H 6.034396 5.190925 7.413505 14.629543 6.056110 44 H 3.283845 3.899634 3.763558 10.633517 4.107116 45 H 2.618762 4.195401 2.695794 8.930705 3.814724 46 H 5.622633 7.074992 2.924583 9.531947 6.711243 47 H 6.651821 7.841353 3.442860 10.486500 7.718122 48 H 5.879535 6.795513 4.132775 11.228139 6.760827 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439433 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866901 3.896907 2.549992 1.529058 0.000000 16 C 5.365660 2.892119 2.503784 1.499654 2.477765 17 C 7.054109 4.644536 4.772177 3.903883 4.682897 18 C 6.703040 4.263530 4.238302 3.656494 4.325983 19 C 10.730319 8.835797 8.880957 8.881368 9.192135 20 C 7.544453 5.242668 5.249701 4.912691 5.438175 21 C 8.531542 6.310131 6.508849 6.131031 6.725071 22 C 9.485612 7.381219 7.567784 7.321302 7.829383 23 C 9.563985 7.548520 7.584859 7.508280 7.869335 24 C 8.698213 6.686543 6.541146 6.558203 6.809133 25 C 7.652416 5.486385 5.286961 5.200041 5.508934 26 C 3.289900 2.527690 1.516852 2.516200 3.004243 27 C 4.023285 3.635920 2.525856 3.555030 3.567911 28 C 4.603746 4.771058 3.793516 4.696176 4.572025 29 C 4.615162 5.106177 4.334281 5.072601 5.081103 30 C 3.981995 4.383984 3.832053 4.406838 4.702397 31 C 3.266113 3.081878 2.546893 3.134104 3.707946 32 H 3.123195 4.454180 5.118824 6.635759 7.563461 33 H 1.077242 2.824330 3.702745 4.709143 5.898406 34 H 4.705318 2.636688 1.919508 2.479207 3.009011 35 H 4.634235 2.753525 2.157469 1.089601 2.153844 36 H 7.918665 5.584714 5.821915 4.936883 5.688578 37 H 8.707956 6.489829 6.815574 6.306847 7.009025 38 H 10.312014 8.254069 8.534784 8.253635 8.805213 39 H 9.001479 7.130648 6.869675 7.025294 7.144959 40 H 7.109794 4.979528 4.552082 4.566374 4.737739 41 H 4.532066 3.894882 2.722456 3.780314 3.654166 42 H 5.438546 6.153181 5.413634 6.115881 6.037343 43 H 4.437162 5.042141 4.676266 5.095443 5.453632 44 H 2.639061 1.086283 2.183297 2.663826 4.134524 45 H 3.272349 1.087347 2.157234 2.846552 4.213217 46 H 6.183952 4.175126 2.772162 2.157894 1.088367 47 H 6.752515 4.686126 3.498495 2.163429 1.088348 48 H 5.818484 4.236238 2.805442 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191995 5.722687 10.257943 6.734672 27 C 4.828074 7.187824 6.530113 10.533958 7.362849 28 C 6.071543 8.466845 7.874736 11.876807 8.739052 29 C 6.522950 8.911684 8.507786 12.898497 9.517754 30 C 5.829227 8.135194 7.910534 12.682025 9.047035 31 C 4.500165 6.782133 6.560223 11.426202 7.714650 32 H 7.059461 8.501937 7.733304 10.105431 8.039400 33 H 5.474008 7.182291 7.017419 11.440145 8.010587 34 H 2.469950 4.213733 3.203082 7.088033 3.802410 35 H 2.117645 4.259941 4.326792 9.774060 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718415 2.721980 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756370 4.032717 2.677066 4.580232 2.144417 41 H 4.847870 7.102474 6.268465 9.800994 6.920230 42 H 7.580139 9.971446 9.579791 13.920799 10.586204 43 H 6.474691 8.684827 8.601670 13.554856 9.808983 44 H 3.044547 4.662502 4.599538 9.535204 5.743936 45 H 2.631903 3.929977 3.455312 7.854193 4.314584 46 H 2.745154 4.782294 4.140398 8.473122 5.014345 47 H 2.699078 4.526467 4.395810 9.382360 5.560921 48 H 3.427888 5.713593 5.374943 10.150539 6.475031 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053779 8.999348 7.884731 6.674159 27 C 8.706512 9.618793 9.369063 8.138633 7.046384 28 C 10.083503 11.000272 10.732594 9.483817 8.412471 29 C 10.820360 11.833876 11.693966 10.504740 9.356103 30 C 10.279671 11.387046 11.407480 10.316222 9.085438 31 C 8.923700 10.050469 10.126335 9.084723 7.825783 32 H 8.967065 9.530765 9.244715 8.346264 7.705384 33 H 8.978095 10.028410 10.214515 9.380134 8.252390 34 H 5.149008 6.027421 5.843902 4.703086 3.517491 35 H 6.802507 8.064227 8.377822 7.511468 6.139643 36 H 2.909786 4.235109 5.267326 5.289120 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286221 9.086848 8.704998 7.418148 6.423317 42 H 11.894915 12.899768 12.734090 11.525455 10.396539 43 H 10.990610 12.148194 12.253384 11.212082 9.951463 44 H 6.708026 7.877707 8.206489 7.445256 6.197436 45 H 5.310711 6.356136 6.568054 5.796464 4.630715 46 H 6.362614 7.338385 7.212625 6.061809 4.842096 47 H 6.749167 7.894679 8.044863 7.085375 5.784785 48 H 7.780645 8.868293 8.852746 7.736774 6.467230 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138010 5.136974 5.711870 6.258384 6.254002 33 H 3.394631 4.308578 4.738329 4.449555 3.558709 34 H 3.181729 3.591590 4.973239 5.855001 5.614895 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234982 8.256507 9.528799 9.938565 9.113646 37 H 8.326337 9.154233 10.513602 11.135861 10.472982 38 H 10.034450 10.646293 12.028683 12.830231 12.335264 39 H 8.100617 8.172254 9.469111 10.584161 10.535691 40 H 5.845247 6.097184 7.445390 8.444301 8.269843 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899037 4.197841 5.176414 5.237206 4.263612 45 H 3.443739 4.433328 5.668826 6.124738 5.451741 46 H 3.360049 3.611674 4.716555 5.485228 5.324345 47 H 3.995925 4.610999 5.522547 5.912970 5.448131 48 H 2.664143 3.038842 3.795242 4.214888 3.949861 31 32 33 34 35 31 C 0.000000 32 H 5.716693 0.000000 33 H 2.932545 4.152789 0.000000 34 H 4.416178 5.389068 5.246805 0.000000 35 H 2.804369 7.004371 4.399136 3.488492 0.000000 36 H 7.763773 9.349422 8.016248 5.250123 5.199813 37 H 9.098916 9.416155 9.050767 5.696619 6.828909 38 H 10.984136 10.352313 10.832820 7.057465 8.936647 39 H 9.376962 8.350225 9.752564 4.963615 8.038003 40 H 7.066947 7.169724 7.724429 2.690508 5.584989 41 H 3.358331 5.064339 5.007936 3.154419 4.414021 42 H 3.376739 6.941860 5.223334 6.904352 5.947249 43 H 2.129389 6.932645 3.785538 6.532424 4.530593 44 H 2.972105 5.153433 2.541025 3.533780 2.451124 45 H 4.130978 4.682552 3.704982 2.395648 3.255624 46 H 4.353300 7.438526 6.392390 2.552608 3.054035 47 H 4.500947 8.579553 6.691702 3.836885 2.508506 48 H 3.199564 7.594900 5.775304 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263482 0.000000 38 H 4.686112 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175729 8.844703 10.138045 7.347804 5.422113 42 H 10.993771 12.213861 13.900898 11.566160 9.465817 43 H 9.610527 11.099367 13.062739 11.485297 9.182112 44 H 5.522490 6.719693 8.685203 7.982751 5.776837 45 H 4.826570 5.503553 7.206796 6.318126 4.271894 46 H 5.799915 6.801977 8.358397 6.287463 3.971028 47 H 5.429645 6.936465 8.818271 7.500074 5.133458 48 H 6.718185 8.072326 9.856950 7.990579 5.625222 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657839 6.246671 4.715724 0.000000 45 H 4.478368 7.181621 6.118491 1.767061 0.000000 46 H 3.371379 6.436883 6.187929 4.651676 4.332073 47 H 4.720076 6.816399 6.074737 4.766615 4.906494 48 H 3.315709 5.103968 4.705262 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6634507738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235982840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000034 -0.000006 0.000004 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3088 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000131 0.000005756 0.000002301 2 9 0.000002931 0.000004295 0.000002052 3 9 -0.000002838 -0.000002484 -0.000001256 4 8 -0.000001003 -0.000001414 -0.000000770 5 7 0.000004549 -0.000001543 0.000000202 6 7 0.000004508 -0.000003639 -0.000000904 7 7 0.000007853 -0.000003140 -0.000000368 8 7 -0.000001386 0.000001294 0.000000275 9 7 -0.000003610 -0.000007584 -0.000003321 10 6 0.000006305 -0.000004538 -0.000001184 11 6 0.000006613 -0.000001127 0.000000411 12 6 0.000003252 0.000000741 0.000000636 13 6 0.000000079 0.000000819 0.000000421 14 6 -0.000001106 0.000003184 0.000001027 15 6 -0.000004105 0.000003397 0.000000780 16 6 -0.000000897 0.000003333 0.000001148 17 6 -0.000000239 0.000004149 0.000001606 18 6 -0.000001171 0.000001743 0.000000574 19 6 -0.000003330 -0.000005864 -0.000002775 20 6 -0.000001621 -0.000000245 -0.000000330 21 6 -0.000000858 -0.000000003 -0.000000079 22 6 -0.000001370 -0.000001906 -0.000000853 23 6 -0.000002652 -0.000004049 -0.000001837 24 6 -0.000003445 -0.000004261 -0.000002034 25 6 -0.000003010 -0.000002350 -0.000001277 26 6 0.000000106 0.000000799 0.000000401 27 6 -0.000001344 -0.000000867 -0.000000483 28 6 -0.000001383 -0.000000723 -0.000000624 29 6 -0.000000093 0.000000957 0.000000456 30 6 0.000001351 0.000002744 0.000001261 31 6 0.000001489 0.000002639 0.000001167 32 1 0.000006627 -0.000006828 -0.000001828 33 1 0.000006899 0.000000938 0.000001131 34 1 -0.000001392 -0.000001207 -0.000000616 35 1 -0.000000091 0.000004822 0.000001856 36 1 0.000000133 0.000004933 0.000001899 37 1 0.000000182 0.000001602 0.000000638 38 1 -0.000000770 -0.000001696 -0.000000782 39 1 -0.000004495 -0.000005914 -0.000002827 40 1 -0.000003564 -0.000002547 -0.000001432 41 1 -0.000002302 -0.000002356 -0.000001140 42 1 -0.000000212 0.000001025 0.000000386 43 1 0.000002442 0.000004190 0.000001908 44 1 0.000004219 0.000002419 0.000001451 45 1 0.000003151 0.000000049 0.000000386 46 1 -0.000005130 0.000001789 0.000000083 47 1 -0.000005083 0.000005126 0.000001394 48 1 -0.000004318 0.000003544 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007853 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000058 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= -8.91D-11 DEPred=-2.00D-11 R= 4.45D+00 Trust test= 4.45D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.12889908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221179D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 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D11 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 D12 -3.07198 0.00000 0.00000 0.00000 0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 0.00000 0.00000 0.08215 D14 -1.34686 -0.00000 0.00000 -0.00004 -0.00004 -1.34690 D15 2.79772 -0.00000 0.00000 -0.00004 -0.00004 2.79768 D16 0.75078 -0.00000 0.00000 -0.00004 -0.00004 0.75074 D17 1.70849 -0.00000 0.00000 -0.00004 -0.00004 1.70845 D18 -0.43011 -0.00000 0.00000 -0.00005 -0.00005 -0.43016 D19 -2.47705 -0.00000 0.00000 -0.00005 -0.00005 -2.47710 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D26 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13867 0.00000 0.00000 0.00001 0.00001 -3.13866 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D29 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-0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000034 0.000004 NO Predicted change in Energy=-2.683143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902627 8.103300 6.707143 2 9 0 -1.697557 11.031065 3.033304 3 9 0 2.321378 9.169065 -0.073990 4 8 0 1.177219 8.315225 4.492737 5 7 0 1.079580 11.286799 4.980645 6 7 0 2.365579 11.070345 5.324613 7 7 0 2.158142 13.025393 4.211685 8 7 0 -0.480595 7.326331 6.511788 9 7 0 3.577263 4.015125 12.028392 10 6 0 2.968211 12.140247 4.843219 11 6 0 0.976834 12.448662 4.315858 12 6 0 0.046913 10.313869 5.240958 13 6 0 0.063457 9.133620 4.239666 14 6 0 -1.258229 8.319408 4.395994 15 6 0 -1.262753 7.089755 3.487175 16 6 0 -1.428024 7.895503 5.824433 17 6 0 -2.170547 7.374877 8.072383 18 6 0 -0.877246 7.027820 7.795494 19 6 0 2.820840 4.525206 11.312919 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209546 6.270292 10.078506 22 6 0 0.686230 5.659413 10.933958 23 6 0 1.889851 5.153184 10.432454 24 6 0 2.181551 5.265150 9.070325 25 6 0 1.275840 5.875771 8.223200 26 6 0 0.192919 9.629568 2.812041 27 6 0 1.221435 9.171284 1.995203 28 6 0 1.317940 9.627565 0.693816 29 6 0 0.424513 10.533166 0.153482 30 6 0 -0.603805 11.000346 0.960226 31 6 0 -0.697592 10.542467 2.259105 32 1 0 4.028975 12.289552 4.958869 33 1 0 0.036873 12.824708 3.947736 34 1 0 0.991237 7.853633 5.328413 35 1 0 -2.085161 8.975312 4.125430 36 1 0 -2.727361 7.232287 8.982129 37 1 0 -1.127902 6.671726 10.482416 38 1 0 0.464216 5.577238 11.987844 39 1 0 3.110974 4.872898 8.683918 40 1 0 1.495145 5.957216 7.169201 41 1 0 1.937582 8.464206 2.381898 42 1 0 0.535068 10.864548 -0.868063 43 1 0 -1.328212 11.713660 0.596300 44 1 0 -0.907551 10.831583 5.209643 45 1 0 0.199237 9.921171 6.243409 46 1 0 -0.412449 6.452178 3.721743 47 1 0 -2.178377 6.518448 3.627687 48 1 0 -1.197896 7.387584 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849855 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646897 4.215456 4.784677 0.000000 5 N 5.382698 3.401475 5.619269 3.012945 0.000000 6 N 6.202318 4.664838 5.723786 3.113664 1.348688 7 N 7.487704 4.498038 5.767575 4.819428 2.185705 8 N 2.551095 5.225504 7.390479 2.793353 4.523699 9 N 9.328336 12.568164 13.213932 9.002065 10.430072 10 C 7.364639 5.125960 5.781458 4.238076 2.077062 11 C 6.296875 3.287384 5.642191 4.142070 1.342544 12 C 3.966876 2.903667 5.893423 2.414954 1.442483 13 C 3.993452 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789322 2.437372 3.822640 15 C 3.752953 3.991112 5.463645 2.909707 5.033106 16 C 1.731130 4.206518 7.104320 2.955819 4.301272 17 C 1.711847 6.243696 9.474169 4.990556 5.951916 18 C 2.538372 6.275136 8.760416 4.097126 5.467307 19 C 8.171536 11.458366 12.307582 7.973745 9.425965 20 C 3.975418 7.547008 9.488104 4.770620 6.242817 21 C 4.688144 8.632150 10.857330 6.107837 7.267419 22 C 6.059574 9.846695 11.669030 6.984535 8.201471 23 C 6.748998 10.107739 11.256059 6.766578 8.246210 24 C 6.283995 9.205372 9.943772 5.591597 7.362071 25 C 4.971911 7.896401 8.987896 4.458364 6.311252 26 C 5.204203 2.363694 3.615463 2.349699 2.869743 27 C 6.352233 3.613440 2.343382 2.640543 3.661746 28 C 7.503111 4.066477 1.344111 4.021671 4.602909 29 C 7.741097 3.611711 2.347469 4.931021 4.929359 30 C 6.834071 2.344118 3.602760 4.781271 4.368021 31 C 5.531434 1.355745 4.055088 3.669419 3.334539 32 H 8.284219 6.171285 6.163034 4.913764 3.115271 33 H 6.208598 2.657366 5.895504 4.683253 2.125865 34 H 4.138286 4.753232 5.717132 0.972631 3.451866 35 H 2.844978 2.359893 6.090176 3.348693 4.011228 36 H 2.442323 7.133002 10.547708 6.047572 6.851550 37 H 4.410412 8.649717 11.382966 6.625022 7.512746 38 H 6.752957 10.705199 12.721561 8.011340 9.059724 39 H 7.106795 9.642325 9.786800 5.758040 7.679773 40 H 4.915239 7.283058 7.966332 3.581165 5.776411 41 H 6.501202 4.497481 2.583701 2.248553 3.931499 42 H 8.765044 4.498112 2.587686 5.970728 5.889158 43 H 7.270206 2.557605 4.499306 5.745326 5.020175 44 H 3.696805 2.323866 6.411452 3.345486 2.051427 45 H 3.625089 3.890304 6.706614 2.569117 2.057795 46 H 4.223719 4.805377 5.409516 2.567571 5.213880 47 H 3.538268 4.576919 6.401248 3.903427 5.931437 48 H 4.648447 3.724783 4.678695 3.272059 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850539 6.688252 0.000000 9 N 9.807394 12.012484 7.606788 0.000000 10 C 1.318938 1.355924 6.152412 10.863484 0.000000 11 C 2.201353 1.318697 5.760597 11.720493 2.082982 12 C 2.440382 3.587347 3.289172 9.909935 3.468117 13 C 3.198090 4.419772 2.953781 9.960426 4.223942 14 C 4.643487 5.818235 2.463230 10.008114 5.715034 15 C 5.690876 6.889067 3.133053 10.287444 6.726618 16 C 4.972008 6.463537 1.301552 8.865628 6.189307 17 C 6.463990 8.097585 2.300816 7.744370 7.716417 18 C 5.741357 7.617621 1.376351 6.843714 7.045593 19 C 8.882901 11.095940 6.465032 1.159422 9.993378 20 C 6.221061 8.289314 2.455748 5.377765 7.516387 21 C 7.229888 9.255103 3.729633 4.819519 8.483086 22 C 7.972650 10.080334 4.867821 3.501363 9.181816 23 C 7.831293 10.037013 5.070819 2.586418 9.012295 24 C 6.911188 9.155780 4.228664 3.501533 8.108898 25 C 6.047556 8.245472 2.849231 4.820586 7.316560 26 C 3.620677 4.165661 4.409835 11.310035 4.258103 27 C 4.000058 4.543607 5.167232 11.523922 4.469581 28 C 4.962201 4.962518 6.509931 12.848216 5.123916 29 C 5.549495 5.068104 7.178514 13.908206 5.571961 30 C 5.279206 4.722409 6.658334 13.739685 5.397806 31 C 4.365662 4.258252 5.336284 12.502782 4.761161 32 H 2.094545 2.144705 6.883411 10.892583 1.077444 33 H 3.224353 2.147027 6.088866 12.467563 3.140560 34 H 3.498009 5.418104 1.960794 8.143181 4.745409 35 H 5.063229 5.866534 3.314886 10.914363 6.005715 36 H 7.351609 8.954628 3.340567 7.705721 8.582435 37 H 7.625955 9.512583 4.075954 5.620156 8.859086 38 H 8.842401 10.900140 5.825735 3.483232 10.019419 39 H 7.088646 9.347296 4.861774 3.484065 8.221053 40 H 5.504929 7.690617 2.492031 5.631934 6.768308 41 H 3.954076 4.919471 4.919180 10.748848 4.542420 42 H 6.460833 5.753908 8.246984 14.916036 6.337692 43 H 6.034475 5.190984 7.413509 14.629555 6.056199 44 H 3.283840 3.899640 3.763598 10.633579 4.107116 45 H 2.618745 4.195404 2.695810 8.930760 3.814715 46 H 5.622642 7.074966 2.924575 9.531918 6.711237 47 H 6.651831 7.841351 3.442844 10.486462 7.718129 48 H 5.879572 6.795509 4.132769 11.228118 6.760853 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439413 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866885 3.896908 2.549992 1.529058 0.000000 16 C 5.365668 2.892123 2.503784 1.499654 2.477765 17 C 7.054132 4.644542 4.772177 3.903883 4.682896 18 C 6.703059 4.263548 4.238305 3.656494 4.325976 19 C 10.730349 8.835836 8.880966 8.881364 9.192112 20 C 7.544476 5.242696 5.249706 4.912689 5.438161 21 C 8.531581 6.310163 6.508858 6.131032 6.725058 22 C 9.485652 7.381255 7.567794 7.321302 7.829367 23 C 9.564013 7.548557 7.584867 7.508277 7.869315 24 C 8.698227 6.686576 6.541151 6.558198 6.809110 25 C 7.652425 5.486414 5.286964 5.200036 5.508915 26 C 3.289875 2.527691 1.516852 2.516199 3.004237 27 C 4.023241 3.635921 2.525855 3.555028 3.567903 28 C 4.603708 4.771061 3.793516 4.696173 4.572013 29 C 4.615144 5.106181 4.334281 5.072598 5.081088 30 C 3.981997 4.383988 3.832053 4.406836 4.702383 31 C 3.266116 3.081881 2.546894 3.134102 3.707935 32 H 3.123194 4.454179 5.118837 6.635766 7.563475 33 H 1.077242 2.824330 3.702710 4.709135 5.898375 34 H 4.705291 2.636694 1.919509 2.479204 3.009010 35 H 4.634246 2.753521 2.157468 1.089601 2.153845 36 H 7.918693 5.584720 5.821914 4.936883 5.688577 37 H 8.708004 6.489859 6.815584 6.306851 7.009018 38 H 10.312061 8.254107 8.534795 8.253636 8.805198 39 H 9.001483 7.130680 6.869679 7.025287 7.144934 40 H 7.109788 4.979550 4.552082 4.566366 4.737717 41 H 4.532012 3.894882 2.722456 3.780312 3.654162 42 H 5.438531 6.153185 5.413634 6.115877 6.037328 43 H 4.437181 5.042146 4.676266 5.095441 5.453617 44 H 2.639072 1.086283 2.183298 2.663836 4.134530 45 H 3.272357 1.087347 2.157234 2.846541 4.213212 46 H 6.183922 4.175127 2.772158 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818465 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014990 2.496361 3.708415 1.398908 22 C 5.964681 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753458 2.446515 2.417699 25 C 4.140565 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257944 6.734674 27 C 4.828069 7.187818 6.530105 10.533943 7.362839 28 C 6.071539 8.466841 7.874728 11.876789 8.739041 29 C 6.522947 8.911684 8.507783 12.898489 9.517750 30 C 5.829227 8.135200 7.910539 12.682030 9.047040 31 C 4.500167 6.782140 6.560230 11.426213 7.714659 32 H 7.059441 8.501887 7.733258 10.105376 8.039348 33 H 5.474027 7.182345 7.017461 11.440198 8.010634 34 H 2.469942 4.213722 3.203074 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598743 2.934318 37 H 4.825403 2.718417 2.721981 4.570542 2.155825 38 H 6.851465 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876082 4.619404 2.667717 3.397234 40 H 3.756365 4.032716 2.677065 4.580231 2.144417 41 H 4.847863 7.102463 6.268452 9.800970 6.920212 42 H 7.580136 9.971446 9.579788 13.920788 10.586198 43 H 6.474694 8.684837 8.601678 13.554868 9.808993 44 H 3.044573 4.662538 4.599582 9.535265 5.743988 45 H 2.631891 3.929966 3.455323 7.854245 4.314614 46 H 2.745157 4.782296 4.140392 8.473095 5.014331 47 H 2.699074 4.526462 4.395795 9.382323 5.560897 48 H 3.427887 5.713591 5.374938 10.150519 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015499 9.053785 8.999349 7.884727 6.674155 27 C 8.706506 9.618784 9.369050 8.138615 7.046368 28 C 10.083496 11.000263 10.732578 9.483797 8.412452 29 C 10.820362 11.833876 11.693959 10.504726 9.356090 30 C 10.279683 11.387058 11.407485 10.316220 9.085434 31 C 8.923716 10.050485 10.126345 9.084727 7.825784 32 H 8.967009 9.530707 9.244660 8.346214 7.705336 33 H 8.978165 10.028480 10.214567 9.380165 8.252415 34 H 5.149003 6.027417 5.843899 4.703084 3.517488 35 H 6.802512 8.064232 8.377823 7.511466 6.139641 36 H 2.909788 4.235112 5.267329 5.289123 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286205 9.086830 8.704975 7.418123 6.423294 42 H 11.894916 12.899767 12.734080 11.525439 10.396523 43 H 10.990628 12.148212 12.253395 11.212084 9.951464 44 H 6.708086 7.877770 8.206548 7.445307 6.197483 45 H 5.310743 6.356177 6.568102 5.796512 4.630756 46 H 6.362601 7.338366 7.212601 6.061783 4.842074 47 H 6.749144 7.894651 8.044829 7.085340 5.784755 48 H 7.780635 8.868280 8.852729 7.736755 6.467214 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138065 5.137040 5.711967 6.258497 6.254106 33 H 3.394565 4.308489 4.738233 4.449471 3.558649 34 H 3.181727 3.591585 4.973235 5.854997 5.614893 35 H 2.709740 3.938254 4.876731 4.949924 4.039022 36 H 7.234983 8.256502 9.528795 9.938567 9.113654 37 H 8.326347 9.154231 10.513601 11.135869 10.473000 38 H 10.034458 10.646287 12.028677 12.830235 12.335280 39 H 8.100611 8.172232 9.469084 10.584141 10.535683 40 H 5.845238 6.097163 7.445366 8.444281 8.269832 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197832 5.176404 5.237195 4.263600 45 H 3.443742 4.433336 5.668834 6.124745 5.451745 46 H 3.360035 3.611655 4.716531 5.485203 5.324324 47 H 3.995922 4.610994 5.522539 5.912960 5.448122 48 H 2.664139 3.038842 3.795234 4.214872 3.949842 31 32 33 34 35 31 C 0.000000 32 H 5.716770 0.000000 33 H 2.932498 4.152789 0.000000 34 H 4.416178 5.389044 5.246777 0.000000 35 H 2.804370 7.004389 4.399143 3.488489 0.000000 36 H 7.763781 9.349365 8.016313 5.250112 5.199815 37 H 9.098936 9.416099 9.050853 5.696613 6.828918 38 H 10.984155 10.352254 10.832903 7.057460 8.936654 39 H 9.376961 8.350178 9.752579 4.963615 8.037999 40 H 7.066941 7.169682 7.724431 2.690505 5.584983 41 H 3.358331 5.064383 5.007846 3.154413 4.414023 42 H 3.376739 6.941985 5.223251 6.904348 5.947251 43 H 2.129389 6.932756 3.785500 6.532423 4.530595 44 H 2.972095 5.153431 2.541042 3.533793 2.451128 45 H 4.130979 4.682539 3.704998 2.395661 3.255604 46 H 4.353283 7.438526 6.392347 2.552607 3.054035 47 H 4.500940 8.579563 6.691687 3.836879 2.508508 48 H 3.199549 7.594937 5.775258 3.652357 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686115 2.449297 0.000000 39 H 6.304110 4.943526 4.291544 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175718 8.844691 10.138027 7.347775 5.422086 42 H 10.993773 12.213869 13.900900 11.566136 9.465795 43 H 9.610539 11.099393 13.062762 11.485294 9.182103 44 H 5.522526 6.719755 8.685269 7.982798 5.776874 45 H 4.826557 5.503578 7.206837 6.318176 4.271932 46 H 5.799918 6.801968 8.358379 6.287434 3.971004 47 H 5.429640 6.936447 8.818243 7.500036 5.133427 48 H 6.718184 8.072320 9.856937 7.990557 5.625204 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246659 4.715713 0.000000 45 H 4.478377 7.181628 6.118494 1.767061 0.000000 46 H 3.371363 6.436856 6.187908 4.651684 4.332075 47 H 4.720072 6.816388 6.074728 4.766625 4.906482 48 H 3.315716 5.103951 4.705240 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6626535652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228010935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000039 0.000007 -0.000006 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 2991 2888. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000105 0.000005805 0.000002207 2 9 0.000002927 0.000004394 0.000002010 3 9 -0.000002777 -0.000002490 -0.000001349 4 8 -0.000001190 -0.000001301 -0.000000532 5 7 0.000005131 -0.000000979 -0.000000080 6 7 0.000004868 -0.000003930 -0.000000907 7 7 0.000007123 -0.000003132 -0.000000264 8 7 -0.000001584 0.000001286 0.000000371 9 7 -0.000003720 -0.000007469 -0.000003390 10 6 0.000006327 -0.000005076 -0.000001021 11 6 0.000006389 -0.000000739 0.000000391 12 6 0.000003113 0.000000403 0.000000575 13 6 0.000000452 0.000000732 0.000000236 14 6 -0.000001208 0.000003256 0.000001209 15 6 -0.000004128 0.000003458 0.000000910 16 6 -0.000000920 0.000003084 0.000001135 17 6 -0.000000267 0.000004051 0.000001509 18 6 -0.000001029 0.000001760 0.000000532 19 6 -0.000003150 -0.000006031 -0.000002635 20 6 -0.000001659 -0.000000203 -0.000000237 21 6 -0.000000866 -0.000000017 -0.000000124 22 6 -0.000001382 -0.000001847 -0.000000944 23 6 -0.000002729 -0.000003986 -0.000001914 24 6 -0.000003513 -0.000004258 -0.000002080 25 6 -0.000002867 -0.000002409 -0.000001268 26 6 0.000000196 0.000000918 0.000000290 27 6 -0.000001255 -0.000000915 -0.000000522 28 6 -0.000001416 -0.000000841 -0.000000286 29 6 -0.000000090 0.000001072 0.000000294 30 6 0.000001384 0.000002771 0.000001198 31 6 0.000001407 0.000002653 0.000001238 32 1 0.000006744 -0.000006770 -0.000001863 33 1 0.000007005 0.000000842 0.000001220 34 1 -0.000001300 -0.000001190 -0.000000635 35 1 -0.000000163 0.000004826 0.000001859 36 1 0.000000150 0.000004961 0.000001979 37 1 0.000000181 0.000001640 0.000000664 38 1 -0.000000778 -0.000001688 -0.000000715 39 1 -0.000004487 -0.000005906 -0.000002832 40 1 -0.000003557 -0.000002556 -0.000001394 41 1 -0.000002398 -0.000002265 -0.000001221 42 1 -0.000000221 0.000001041 0.000000363 43 1 0.000002429 0.000004195 0.000001927 44 1 0.000004042 0.000002333 0.000001373 45 1 0.000003220 0.000000116 0.000000436 46 1 -0.000005146 0.000001780 0.000000081 47 1 -0.000005080 0.000005090 0.000001361 48 1 -0.000004316 0.000003532 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007469 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000068 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= 7.69D-11 DEPred=-2.68D-11 R=-2.86D+00 Trust test=-2.86D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.12097547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46762 0.53238 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 3.27136 -0.00000 0.00000 -0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 -0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 -0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 -0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 0.00000 2.05905 R26 2.05672 -0.00000 -0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 -0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 0.00000 2.69663 R33 2.64355 -0.00000 -0.00000 0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 0.00000 2.64090 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62674 0.00000 -0.00000 0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 -0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 0.00000 2.62293 R49 2.04020 0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85417 0.00000 -0.00000 0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 0.00000 2.12745 A5 2.23735 -0.00000 -0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 -0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 -0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 -0.00000 0.00000 2.12124 A11 2.15042 -0.00000 -0.00000 0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 -0.00000 0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 -0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -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 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.508791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902630 8.103289 6.707135 2 9 0 -1.697546 11.031069 3.033319 3 9 0 2.321375 9.169076 -0.073996 4 8 0 1.177220 8.315206 4.492727 5 7 0 1.079585 11.286789 4.980642 6 7 0 2.365593 11.070328 5.324570 7 7 0 2.158123 13.025402 4.211692 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577260 4.015147 12.028409 10 6 0 2.968211 12.140242 4.843183 11 6 0 0.976818 12.448667 4.315884 12 6 0 0.046926 10.313852 5.240962 13 6 0 0.063462 9.133609 4.239663 14 6 0 -1.258227 8.319402 4.395990 15 6 0 -1.262757 7.089751 3.487168 16 6 0 -1.428025 7.895495 5.824427 17 6 0 -2.170551 7.374869 8.072377 18 6 0 -0.877249 7.027814 7.795490 19 6 0 2.820838 4.525222 11.312932 20 6 0 0.069065 6.385242 8.712452 21 6 0 -0.209549 6.270299 10.078507 22 6 0 0.686227 5.659427 10.933963 23 6 0 1.889848 5.153195 10.432462 24 6 0 2.181549 5.265152 9.070333 25 6 0 1.275838 5.875768 8.223203 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221436 9.171284 1.995199 28 6 0 1.317940 9.627574 0.693815 29 6 0 0.424517 10.533184 0.153489 30 6 0 -0.603797 11.000362 0.960238 31 6 0 -0.697584 10.542473 2.259114 32 1 0 4.028978 12.289546 4.958807 33 1 0 0.036848 12.824720 3.947796 34 1 0 0.991240 7.853615 5.328404 35 1 0 -2.085157 8.975309 4.125428 36 1 0 -2.727365 7.232279 8.982122 37 1 0 -1.127905 6.671736 10.482414 38 1 0 0.464213 5.577258 11.987850 39 1 0 3.110972 4.872898 8.683929 40 1 0 1.495143 5.957207 7.169204 41 1 0 1.937580 8.464199 2.381886 42 1 0 0.535072 10.864574 -0.868054 43 1 0 -1.328202 11.713683 0.596319 44 1 0 -0.907541 10.831563 5.209660 45 1 0 0.199262 9.921149 6.243409 46 1 0 -0.412458 6.452168 3.721736 47 1 0 -2.178385 6.518450 3.627676 48 1 0 -1.197895 7.387582 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646900 4.215455 4.784679 0.000000 5 N 5.382702 3.401458 5.619263 3.012955 0.000000 6 N 6.202337 4.664813 5.723743 3.113662 1.348688 7 N 7.487700 4.498012 5.767584 4.819449 2.185705 8 N 2.551095 5.225498 7.390486 2.793355 4.523698 9 N 9.328335 12.568150 13.213949 9.002067 10.430061 10 C 7.364651 5.125931 5.781425 4.238086 2.077062 11 C 6.296865 3.287368 5.642216 4.142092 1.342544 12 C 3.966879 2.903665 5.893421 2.414954 1.442483 13 C 3.993454 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752950 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301274 17 C 1.711847 6.243688 9.474174 4.990560 5.951918 18 C 2.538372 6.275127 8.760423 4.097129 5.467306 19 C 8.171536 11.458352 12.307598 7.973747 9.425955 20 C 3.975418 7.546998 9.488114 4.770623 6.242813 21 C 4.688143 8.632134 10.857339 6.107839 7.267411 22 C 6.059573 9.846679 11.669041 6.984537 8.201461 23 C 6.748997 10.107726 11.256073 6.766580 8.246202 24 C 6.283995 9.205364 9.943789 5.591599 7.362065 25 C 4.971911 7.896395 8.987911 4.458367 6.311249 26 C 5.204203 2.363694 3.615463 2.349699 2.869736 27 C 6.352234 3.613441 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021673 4.602901 29 C 7.741096 3.611712 2.347469 4.931022 4.929345 30 C 6.834068 2.344118 3.602760 4.781272 4.368004 31 C 5.531432 1.355745 4.055088 3.669419 3.334524 32 H 8.284237 6.171252 6.162982 4.913769 3.115271 33 H 6.208574 2.657363 5.895559 4.683280 2.125866 34 H 4.138292 4.753231 5.717135 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011224 36 H 2.442323 7.132993 10.547713 6.047576 6.851552 37 H 4.410410 8.649699 11.382971 6.625023 7.512737 38 H 6.752955 10.705180 12.721570 8.011342 9.059712 39 H 7.106796 9.642319 9.786821 5.758042 7.679769 40 H 4.915240 7.283056 7.966349 3.581168 5.776412 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889143 43 H 7.270202 2.557605 4.499306 5.745326 5.020156 44 H 3.696795 2.323870 6.411457 3.345485 2.051426 45 H 3.625105 3.890307 6.706608 2.569113 2.057796 46 H 4.223714 4.805383 5.409530 2.567569 5.213884 47 H 3.538265 4.576920 6.401253 3.903425 5.931437 48 H 4.648446 3.724791 4.678698 3.272052 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688255 0.000000 9 N 9.807405 12.012481 7.606789 0.000000 10 C 1.318938 1.355924 6.152423 10.863498 0.000000 11 C 2.201354 1.318697 5.760593 11.720477 2.082982 12 C 2.440383 3.587346 3.289163 9.909913 3.468117 13 C 3.198080 4.419778 2.953779 9.960421 4.223938 14 C 4.643483 5.818234 2.463230 10.008116 5.715031 15 C 5.690867 6.889071 3.133057 10.287457 6.726613 16 C 4.972018 6.463538 1.301552 8.865628 6.189314 17 C 6.464014 8.097582 2.300816 7.744369 7.716434 18 C 5.741376 7.617621 1.376351 6.843714 7.045608 19 C 8.882913 11.095938 6.465033 1.159422 9.993392 20 C 6.221079 8.289314 2.455748 5.377765 7.516403 21 C 7.229907 9.255096 3.729633 4.819518 8.483101 22 C 7.972667 10.080327 4.867821 3.501363 9.181831 23 C 7.831307 10.037011 5.070819 2.586418 9.012310 24 C 6.911200 9.155786 4.228666 3.501534 8.108915 25 C 6.047570 8.245478 2.849232 4.820586 7.316577 26 C 3.620648 4.165661 4.409836 11.310034 4.258081 27 C 4.000022 4.543616 5.167237 11.523930 4.469558 28 C 4.962158 4.962520 6.509935 12.848226 5.123881 29 C 5.549448 5.068092 7.178517 13.908211 5.571916 30 C 5.279163 4.722387 6.658333 13.739683 5.397762 31 C 4.365628 4.258235 5.336282 12.502776 4.761128 32 H 2.094545 2.144705 6.883427 10.892612 1.077444 33 H 3.224353 2.147027 6.088854 12.467534 3.140560 34 H 3.498014 5.418121 1.960797 8.143181 4.745421 35 H 5.063223 5.866525 3.314886 10.914362 6.005706 36 H 7.351635 8.954623 3.340567 7.705719 8.582453 37 H 7.625975 9.512571 4.075953 5.620156 8.859100 38 H 8.842419 10.900129 5.825735 3.483232 10.019432 39 H 7.088654 9.347306 4.861776 3.484065 8.221070 40 H 5.504941 7.690631 2.492033 5.631934 6.768326 41 H 3.954047 4.919491 4.919186 10.748861 4.542408 42 H 6.460784 5.753893 8.246988 14.916042 6.337643 43 H 6.034433 5.190953 7.413507 14.629549 6.056151 44 H 3.283843 3.899637 3.763577 10.633546 4.107116 45 H 2.618754 4.195402 2.695802 8.930731 3.814720 46 H 5.622637 7.074980 2.924579 9.531933 6.711240 47 H 6.651826 7.841352 3.442852 10.486482 7.718125 48 H 5.879552 6.795511 4.132772 11.228129 6.760839 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866894 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054119 4.644538 4.772177 3.903883 4.682897 18 C 6.703049 4.263538 4.238303 3.656494 4.325979 19 C 10.730333 8.835815 8.880961 8.881366 9.192124 20 C 7.544464 5.242681 5.249703 4.912690 5.438168 21 C 8.531560 6.310146 6.508853 6.131032 6.725065 22 C 9.485630 7.381235 7.567788 7.321302 7.829376 23 C 9.563998 7.548538 7.584863 7.508279 7.869326 24 C 8.698221 6.686559 6.541148 6.558200 6.809122 25 C 7.652421 5.486399 5.286963 5.200038 5.508925 26 C 3.289888 2.527690 1.516852 2.516200 3.004240 27 C 4.023265 3.635920 2.525856 3.555029 3.567908 28 C 4.603729 4.771059 3.793516 4.696174 4.572020 29 C 4.615154 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702391 31 C 3.266114 3.081879 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118830 6.635762 7.563468 33 H 1.077242 2.824330 3.702729 4.709139 5.898391 34 H 4.705306 2.636691 1.919509 2.479205 3.009010 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918677 5.584717 5.821914 4.936883 5.688578 37 H 8.707977 6.489842 6.815578 6.306849 7.009022 38 H 10.312035 8.254086 8.534789 8.253635 8.805206 39 H 9.001483 7.130664 6.869677 7.025291 7.144947 40 H 7.109792 4.979539 4.552082 4.566370 4.737728 41 H 4.532041 3.894882 2.722456 3.780313 3.654164 42 H 5.438539 6.153183 5.413634 6.115879 6.037336 43 H 4.437171 5.042143 4.676266 5.095442 5.453625 44 H 2.639066 1.086283 2.183298 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846547 4.213215 46 H 6.183938 4.175126 2.772160 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257943 6.734673 27 C 4.828071 7.187821 6.530109 10.533951 7.362844 28 C 6.071541 8.466843 7.874732 11.876799 8.739047 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047037 31 C 4.500166 6.782136 6.560226 11.426207 7.714654 32 H 7.059452 8.501913 7.733282 10.105406 8.039376 33 H 5.474017 7.182316 7.017439 11.440170 8.010609 34 H 2.469946 4.213728 3.203078 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580232 2.144417 41 H 4.847867 7.102469 6.268459 9.800983 6.920222 42 H 7.580137 9.971446 9.579790 13.920794 10.586201 43 H 6.474692 8.684831 8.601674 13.554862 9.808988 44 H 3.044559 4.662518 4.599559 9.535233 5.743960 45 H 2.631897 3.929972 3.455317 7.854218 4.314598 46 H 2.745155 4.782295 4.140395 8.473109 5.014338 47 H 2.699076 4.526465 4.395803 9.382342 5.560910 48 H 3.427887 5.713592 5.374941 10.150529 6.475026 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999348 7.884729 6.674157 27 C 8.706509 9.618789 9.369057 8.138625 7.046377 28 C 10.083500 11.000268 10.732586 9.483808 8.412462 29 C 10.820361 11.833876 11.693963 10.504734 9.356098 30 C 10.279676 11.387051 11.407483 10.316222 9.085436 31 C 8.923707 10.050476 10.126339 9.084725 7.825784 32 H 8.967038 9.530737 9.244690 8.346242 7.705363 33 H 8.978127 10.028442 10.214539 9.380149 8.252402 34 H 5.149005 6.027419 5.843900 4.703085 3.517490 35 H 6.802509 8.064229 8.377822 7.511467 6.139642 36 H 2.909787 4.235110 5.267328 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286213 9.086839 8.704987 7.418136 6.423306 42 H 11.894915 12.899767 12.734085 11.525448 10.396532 43 H 10.990618 12.148202 12.253390 11.212083 9.951464 44 H 6.708054 7.877736 8.206517 7.445281 6.197458 45 H 5.310725 6.356155 6.568077 5.796487 4.630735 46 H 6.362608 7.338376 7.212613 6.061796 4.842085 47 H 6.749156 7.894666 8.044847 7.085358 5.784770 48 H 7.780640 8.868287 8.852738 7.736765 6.467222 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138036 5.137005 5.711915 6.258436 6.254051 33 H 3.394600 4.308536 4.738284 4.449516 3.558681 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234982 8.256505 9.528797 9.938566 9.113650 37 H 8.326341 9.154232 10.513601 11.135864 10.472990 38 H 10.034453 10.646290 12.028680 12.830233 12.335271 39 H 8.100615 8.172244 9.469099 10.584152 10.535688 40 H 5.845243 6.097175 7.445379 8.444292 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197837 5.176410 5.237201 4.263606 45 H 3.443740 4.433332 5.668830 6.124741 5.451743 46 H 3.360043 3.611666 4.716544 5.485217 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038842 3.795238 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716729 0.000000 33 H 2.932523 4.152789 0.000000 34 H 4.416178 5.389057 5.246792 0.000000 35 H 2.804369 7.004379 4.399139 3.488491 0.000000 36 H 7.763777 9.349395 8.016278 5.250118 5.199814 37 H 9.098925 9.416127 9.050806 5.696615 6.828913 38 H 10.984144 10.352285 10.832858 7.057462 8.936650 39 H 9.376962 8.350205 9.752572 4.963616 8.038001 40 H 7.066945 7.169707 7.724431 2.690507 5.584986 41 H 3.358331 5.064360 5.007894 3.154416 4.414022 42 H 3.376739 6.941918 5.223295 6.904350 5.947250 43 H 2.129389 6.932697 3.785520 6.532424 4.530594 44 H 2.972100 5.153432 2.541033 3.533786 2.451126 45 H 4.130979 4.682545 3.704989 2.395654 3.255615 46 H 4.353292 7.438526 6.392370 2.552607 3.054035 47 H 4.500944 8.579558 6.691695 3.836883 2.508507 48 H 3.199557 7.594917 5.775282 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175724 8.844697 10.138036 7.347791 5.422101 42 H 10.993772 12.213865 13.900899 11.566149 9.465807 43 H 9.610532 11.099379 13.062749 11.485296 9.182108 44 H 5.522506 6.719721 8.685233 7.982774 5.776855 45 H 4.826563 5.503563 7.206815 6.318151 4.271913 46 H 5.799916 6.801973 8.358388 6.287448 3.971016 47 H 5.429643 6.936457 8.818258 7.500055 5.133442 48 H 6.718185 8.072323 9.856944 7.990568 5.625213 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657836 6.246665 4.715719 0.000000 45 H 4.478372 7.181624 6.118493 1.767061 0.000000 46 H 3.371372 6.436871 6.187920 4.651680 4.332074 47 H 4.720075 6.816394 6.074733 4.766620 4.906488 48 H 3.315712 5.103960 4.705252 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630862773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232337957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000021 -0.000004 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000110 0.000005780 0.000002266 2 9 0.000002938 0.000004336 0.000002025 3 9 -0.000002797 -0.000002493 -0.000001304 4 8 -0.000001092 -0.000001368 -0.000000656 5 7 0.000004780 -0.000001388 0.000000115 6 7 0.000004574 -0.000003717 -0.000000897 7 7 0.000007671 -0.000003145 -0.000000318 8 7 -0.000001495 0.000001304 0.000000307 9 7 -0.000003678 -0.000007523 -0.000003372 10 6 0.000006319 -0.000004699 -0.000001153 11 6 0.000006501 -0.000001031 0.000000430 12 6 0.000003226 0.000000626 0.000000600 13 6 0.000000239 0.000000822 0.000000330 14 6 -0.000001152 0.000003218 0.000001100 15 6 -0.000004116 0.000003427 0.000000842 16 6 -0.000000874 0.000003200 0.000001146 17 6 -0.000000252 0.000004103 0.000001575 18 6 -0.000001113 0.000001753 0.000000539 19 6 -0.000003180 -0.000005984 -0.000002647 20 6 -0.000001630 -0.000000230 -0.000000288 21 6 -0.000000860 -0.000000010 -0.000000104 22 6 -0.000001405 -0.000001868 -0.000000882 23 6 -0.000002722 -0.000004004 -0.000001874 24 6 -0.000003470 -0.000004254 -0.000002099 25 6 -0.000002963 -0.000002363 -0.000001286 26 6 0.000000104 0.000000877 0.000000358 27 6 -0.000001314 -0.000000883 -0.000000484 28 6 -0.000001416 -0.000000751 -0.000000498 29 6 -0.000000092 0.000001006 0.000000385 30 6 0.000001370 0.000002741 0.000001253 31 6 0.000001487 0.000002616 0.000001198 32 1 0.000006662 -0.000006803 -0.000001839 33 1 0.000006918 0.000000906 0.000001146 34 1 -0.000001344 -0.000001203 -0.000000626 35 1 -0.000000122 0.000004817 0.000001861 36 1 0.000000144 0.000004947 0.000001931 37 1 0.000000180 0.000001619 0.000000650 38 1 -0.000000771 -0.000001697 -0.000000750 39 1 -0.000004478 -0.000005916 -0.000002829 40 1 -0.000003559 -0.000002551 -0.000001407 41 1 -0.000002332 -0.000002322 -0.000001173 42 1 -0.000000217 0.000001029 0.000000380 43 1 0.000002432 0.000004193 0.000001913 44 1 0.000004152 0.000002371 0.000001418 45 1 0.000003179 0.000000085 0.000000394 46 1 -0.000005141 0.000001785 0.000000080 47 1 -0.000005081 0.000005107 0.000001378 48 1 -0.000004318 0.000003536 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007671 RMS 0.000002833 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 0.000000020 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= -9.96D-11 DEPred=-2.51D-11 R= 3.97D+00 Trust test= 3.97D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.52912431D-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= 2.22221172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.438820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902628 8.103296 6.707140 2 9 0 -1.697554 11.031066 3.033308 3 9 0 2.321377 9.169070 -0.073992 4 8 0 1.177219 8.315219 4.492734 5 7 0 1.079581 11.286795 4.980645 6 7 0 2.365583 11.070339 5.324601 7 7 0 2.158136 13.025395 4.211689 8 7 0 -0.480595 7.326328 6.511786 9 7 0 3.577262 4.015133 12.028398 10 6 0 2.968211 12.140245 4.843210 11 6 0 0.976829 12.448663 4.315867 12 6 0 0.046917 10.313862 5.240959 13 6 0 0.063458 9.133616 4.239665 14 6 0 -1.258228 8.319405 4.395992 15 6 0 -1.262754 7.089753 3.487172 16 6 0 -1.428024 7.895500 5.824430 17 6 0 -2.170548 7.374875 8.072381 18 6 0 -0.877247 7.027818 7.795492 19 6 0 2.820840 4.525212 11.312923 20 6 0 0.069067 6.385243 8.712451 21 6 0 -0.209545 6.270297 10.078506 22 6 0 0.686231 5.659421 10.933960 23 6 0 1.889851 5.153188 10.432456 24 6 0 2.181549 5.265148 9.070327 25 6 0 1.275838 5.875768 8.223200 26 6 0 0.192920 9.629568 2.812041 27 6 0 1.221436 9.171285 1.995202 28 6 0 1.317940 9.627569 0.693815 29 6 0 0.424514 10.533173 0.153484 30 6 0 -0.603803 11.000352 0.960230 31 6 0 -0.697589 10.542469 2.259108 32 1 0 4.028975 12.289550 4.958852 33 1 0 0.036865 12.824711 3.947755 34 1 0 0.991238 7.853627 5.328410 35 1 0 -2.085160 8.975310 4.125429 36 1 0 -2.727361 7.232285 8.982127 37 1 0 -1.127900 6.671735 10.482416 38 1 0 0.464217 5.577251 11.987847 39 1 0 3.110971 4.872894 8.683921 40 1 0 1.495143 5.957208 7.169201 41 1 0 1.937582 8.464205 2.381893 42 1 0 0.535069 10.864558 -0.868060 43 1 0 -1.328209 11.713668 0.596306 44 1 0 -0.907548 10.831576 5.209648 45 1 0 0.199244 9.921162 6.243409 46 1 0 -0.412452 6.452174 3.721740 47 1 0 -2.178379 6.518448 3.627682 48 1 0 -1.197895 7.387583 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849853 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646898 4.215456 4.784678 0.000000 5 N 5.382698 3.401470 5.619267 3.012948 0.000000 6 N 6.202323 4.664831 5.723773 3.113664 1.348688 7 N 7.487701 4.498030 5.767578 4.819435 2.185705 8 N 2.551095 5.225503 7.390482 2.793354 4.523698 9 N 9.328336 12.568160 13.213938 9.002066 10.430067 10 C 7.364641 5.125952 5.781449 4.238079 2.077062 11 C 6.296871 3.287379 5.642198 4.142076 1.342544 12 C 3.966876 2.903667 5.893422 2.414954 1.442483 13 C 3.993452 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789323 2.437372 3.822640 15 C 3.752952 3.991114 5.463647 2.909706 5.033106 16 C 1.731130 4.206517 7.104321 2.955820 4.301272 17 C 1.711847 6.243693 9.474171 4.990557 5.951915 18 C 2.538372 6.275133 8.760419 4.097126 5.467305 19 C 8.171536 11.458361 12.307588 7.973746 9.425961 20 C 3.975418 7.547005 9.488107 4.770621 6.242814 21 C 4.688143 8.632143 10.857333 6.107837 7.267413 22 C 6.059574 9.846689 11.669033 6.984534 8.201464 23 C 6.748998 10.107735 11.256064 6.766579 8.246206 24 C 6.283995 9.205370 9.943779 5.591598 7.362069 25 C 4.971911 7.896400 8.987902 4.458366 6.311251 26 C 5.204203 2.363694 3.615463 2.349699 2.869741 27 C 6.352233 3.613440 2.343382 2.640544 3.661745 28 C 7.503111 4.066477 1.344111 4.021672 4.602907 29 C 7.741097 3.611711 2.347469 4.931022 4.929355 30 C 6.834070 2.344118 3.602760 4.781272 4.368016 31 C 5.531433 1.355745 4.055088 3.669419 3.334535 32 H 8.284223 6.171275 6.163019 4.913765 3.115271 33 H 6.208590 2.657365 5.895520 4.683261 2.125866 34 H 4.138288 4.753232 5.717133 0.972631 3.451867 35 H 2.844977 2.359893 6.090176 3.348694 4.011227 36 H 2.442323 7.132999 10.547710 6.047573 6.851548 37 H 4.410411 8.649709 11.382967 6.625021 7.512738 38 H 6.752956 10.705191 12.721563 8.011340 9.059716 39 H 7.106795 9.642324 9.786809 5.758042 7.679774 40 H 4.915239 7.283059 7.966340 3.581168 5.776414 41 H 6.501203 4.497481 2.583700 2.248554 3.931500 42 H 8.765044 4.498112 2.587686 5.970729 5.889154 43 H 7.270204 2.557605 4.499306 5.745326 5.020169 44 H 3.696801 2.323867 6.411454 3.345486 2.051427 45 H 3.625093 3.890305 6.706612 2.569116 2.057795 46 H 4.223718 4.805379 5.409522 2.567571 5.213881 47 H 3.538268 4.576919 6.401250 3.903427 5.931437 48 H 4.648447 3.724786 4.678697 3.272057 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850542 6.688252 0.000000 9 N 9.807395 12.012481 7.606789 0.000000 10 C 1.318938 1.355924 6.152415 10.863486 0.000000 11 C 2.201353 1.318697 5.760595 11.720487 2.082982 12 C 2.440382 3.587346 3.289169 9.909927 3.468117 13 C 3.198087 4.419774 2.953780 9.960425 4.223940 14 C 4.643486 5.818235 2.463230 10.008115 5.715033 15 C 5.690873 6.889068 3.133054 10.287449 6.726617 16 C 4.972011 6.463537 1.301552 8.865628 6.189309 17 C 6.463995 8.097582 2.300816 7.744370 7.716420 18 C 5.741361 7.617619 1.376351 6.843714 7.045596 19 C 8.882903 11.095937 6.465032 1.159422 9.993380 20 C 6.221064 8.289312 2.455748 5.377765 7.516390 21 C 7.229890 9.255096 3.729633 4.819519 8.483086 22 C 7.972651 10.080328 4.867821 3.501363 9.181816 23 C 7.831295 10.037010 5.070819 2.586418 9.012297 24 C 6.911192 9.155782 4.228665 3.501534 8.108904 25 C 6.047561 8.245474 2.849232 4.820586 7.316566 26 C 3.620669 4.165661 4.409836 11.310035 4.258096 27 C 4.000047 4.543610 5.167234 11.523925 4.469575 28 C 4.962189 4.962519 6.509932 12.848220 5.123906 29 C 5.549482 5.068101 7.178515 13.908208 5.571948 30 C 5.279193 4.722403 6.658334 13.739685 5.397793 31 C 4.365652 4.258247 5.336283 12.502780 4.761152 32 H 2.094545 2.144705 6.883415 10.892590 1.077444 33 H 3.224353 2.147027 6.088862 12.467553 3.140560 34 H 3.498010 5.418109 1.960795 8.143181 4.745412 35 H 5.063227 5.866532 3.314886 10.914362 6.005712 36 H 7.351614 8.954623 3.340567 7.705720 8.582438 37 H 7.625955 9.512573 4.075953 5.620156 8.859084 38 H 8.842401 10.900131 5.825735 3.483232 10.019417 39 H 7.088650 9.347301 4.861775 3.484065 8.221061 40 H 5.504936 7.690624 2.492032 5.631934 6.768316 41 H 3.954067 4.919477 4.919182 10.748853 4.542417 42 H 6.460819 5.753905 8.246986 14.916038 6.337678 43 H 6.034463 5.190975 7.413508 14.629553 6.056185 44 H 3.283841 3.899639 3.763591 10.633568 4.107116 45 H 2.618748 4.195403 2.695807 8.930750 3.814716 46 H 5.622641 7.074970 2.924576 9.531923 6.711239 47 H 6.651830 7.841351 3.442847 10.486469 7.718128 48 H 5.879566 6.795510 4.132770 11.228122 6.760849 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439417 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866888 3.896907 2.549992 1.529058 0.000000 16 C 5.365666 2.892122 2.503784 1.499654 2.477765 17 C 7.054126 4.644539 4.772176 3.903883 4.682897 18 C 6.703054 4.263544 4.238304 3.656494 4.325977 19 C 10.730342 8.835829 8.880964 8.881365 9.192116 20 C 7.544471 5.242690 5.249705 4.912690 5.438164 21 C 8.531570 6.310155 6.508855 6.131032 6.725061 22 C 9.485641 7.381246 7.567791 7.321302 7.829371 23 C 9.564006 7.548550 7.584865 7.508278 7.869319 24 C 8.698225 6.686571 6.541151 6.558199 6.809114 25 C 7.652425 5.486410 5.286964 5.200037 5.508918 26 C 3.289879 2.527691 1.516852 2.516199 3.004238 27 C 4.023248 3.635921 2.525856 3.555028 3.567905 28 C 4.603715 4.771060 3.793516 4.696174 4.572016 29 C 4.615148 5.106181 4.334281 5.072599 5.081091 30 C 3.981997 4.383988 3.832053 4.406836 4.702386 31 C 3.266116 3.081881 2.546893 3.134103 3.707937 32 H 3.123194 4.454179 5.118835 6.635765 7.563473 33 H 1.077242 2.824330 3.702715 4.709136 5.898380 34 H 4.705295 2.636693 1.919509 2.479205 3.009011 35 H 4.634244 2.753522 2.157468 1.089601 2.153845 36 H 7.918686 5.584717 5.821913 4.936883 5.688578 37 H 8.707990 6.489850 6.815580 6.306850 7.009020 38 H 10.312048 8.254097 8.534792 8.253635 8.805201 39 H 9.001485 7.130677 6.869680 7.025289 7.144938 40 H 7.109792 4.979549 4.552084 4.566368 4.737720 41 H 4.532020 3.894882 2.722456 3.780313 3.654163 42 H 5.438534 6.153184 5.413634 6.115878 6.037331 43 H 4.437178 5.042145 4.676266 5.095442 5.453620 44 H 2.639070 1.086283 2.183298 2.663834 4.134529 45 H 3.272356 1.087347 2.157234 2.846542 4.213213 46 H 6.183928 4.175126 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818468 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496361 3.708415 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753458 2.446515 2.417699 25 C 4.140566 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257944 6.734673 27 C 4.828070 7.187820 6.530107 10.533946 7.362841 28 C 6.071540 8.466842 7.874730 11.876793 8.739043 29 C 6.522948 8.911684 8.507784 12.898491 9.517751 30 C 5.829227 8.135199 7.910538 12.682030 9.047039 31 C 4.500167 6.782138 6.560229 11.426211 7.714657 32 H 7.059444 8.501893 7.733263 10.105383 8.039354 33 H 5.474024 7.182334 7.017453 11.440188 8.010625 34 H 2.469944 4.213724 3.203075 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718416 2.721981 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876082 4.619404 2.667717 3.397234 40 H 3.756366 4.032716 2.677065 4.580232 2.144417 41 H 4.847865 7.102466 6.268454 9.800975 6.920216 42 H 7.580137 9.971446 9.579789 13.920791 10.586199 43 H 6.474693 8.684835 8.601676 13.554866 9.808991 44 H 3.044568 4.662530 4.599574 9.535254 5.743978 45 H 2.631892 3.929966 3.455320 7.854236 4.314608 46 H 2.745156 4.782296 4.140394 8.473100 5.014333 47 H 2.699075 4.526464 4.395799 9.382330 5.560903 48 H 3.427887 5.713592 5.374939 10.150522 6.475022 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053783 8.999349 7.884729 6.674157 27 C 8.706506 9.618785 9.369053 8.138619 7.046372 28 C 10.083497 11.000264 10.732581 9.483801 8.412456 29 C 10.820361 11.833875 11.693961 10.504730 9.356094 30 C 10.279680 11.387055 11.407484 10.316221 9.085436 31 C 8.923712 10.050481 10.126343 9.084727 7.825785 32 H 8.967013 9.530711 9.244666 8.346223 7.705344 33 H 8.978149 10.028465 10.214557 9.380160 8.252411 34 H 5.149003 6.027417 5.843899 4.703085 3.517489 35 H 6.802511 8.064231 8.377823 7.511466 6.139642 36 H 2.909788 4.235111 5.267328 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286207 9.086833 8.704980 7.418128 6.423299 42 H 11.894915 12.899766 12.734082 11.525443 10.396527 43 H 10.990624 12.148208 12.253393 11.212085 9.951465 44 H 6.708073 7.877757 8.206537 7.445299 6.197476 45 H 5.310734 6.356167 6.568093 5.796505 4.630750 46 H 6.362604 7.338370 7.212605 6.061787 4.842077 47 H 6.749150 7.894657 8.044836 7.085346 5.784760 48 H 7.780637 8.868282 8.852732 7.736758 6.467216 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138056 5.137030 5.711952 6.258479 6.254090 33 H 3.394576 4.308503 4.738248 4.449485 3.558659 34 H 3.181728 3.591586 4.973236 5.854998 5.614894 35 H 2.709740 3.938254 4.876731 4.949924 4.039022 36 H 7.234982 8.256503 9.528796 9.938567 9.113652 37 H 8.326343 9.154230 10.513600 11.135866 10.472995 38 H 10.034455 10.646287 12.028677 12.830233 12.335276 39 H 8.100614 8.172238 9.469091 10.584147 10.535686 40 H 5.845242 6.097169 7.445372 8.444287 8.269836 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197833 5.176406 5.237197 4.263602 45 H 3.443742 4.433335 5.668833 6.124744 5.451744 46 H 3.360038 3.611660 4.716536 5.485208 5.324328 47 H 3.995923 4.610995 5.522541 5.912962 5.448124 48 H 2.664140 3.038842 3.795236 4.214875 3.949846 31 32 33 34 35 31 C 0.000000 32 H 5.716758 0.000000 33 H 2.932505 4.152789 0.000000 34 H 4.416178 5.389047 5.246781 0.000000 35 H 2.804370 7.004386 4.399142 3.488490 0.000000 36 H 7.763780 9.349371 8.016300 5.250114 5.199815 37 H 9.098931 9.416101 9.050833 5.696612 6.828915 38 H 10.984150 10.352257 10.832884 7.057460 8.936652 39 H 9.376963 8.350189 9.752579 4.963616 8.038000 40 H 7.066944 7.169693 7.724434 2.690508 5.584984 41 H 3.358331 5.064377 5.007860 3.154415 4.414023 42 H 3.376739 6.941966 5.223264 6.904349 5.947251 43 H 2.129389 6.932739 3.785506 6.532424 4.530594 44 H 2.972096 5.153431 2.541039 3.533790 2.451127 45 H 4.130979 4.682540 3.704995 2.395659 3.255607 46 H 4.353287 7.438527 6.392354 2.552608 3.054035 47 H 4.500942 8.579562 6.691690 3.836881 2.508508 48 H 3.199552 7.594931 5.775265 3.652356 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175720 8.844692 10.138030 7.347782 5.422093 42 H 10.993773 12.213866 13.900899 11.566142 9.465801 43 H 9.610536 11.099386 13.062757 11.485296 9.182107 44 H 5.522518 6.719740 8.685255 7.982792 5.776870 45 H 4.826557 5.503568 7.206826 6.318170 4.271929 46 H 5.799918 6.801971 8.358383 6.287438 3.971007 47 H 5.429643 6.936453 8.818250 7.500042 5.133431 48 H 6.718185 8.072322 9.856940 7.990560 5.625207 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371367 6.436862 6.187912 4.651682 4.332074 47 H 4.720074 6.816390 6.074729 4.766623 4.906484 48 H 3.315715 5.103954 4.705244 4.427657 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6627935779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229411038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000012 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1338 257. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000097 0.000005788 0.000002245 2 9 0.000002921 0.000004362 0.000002037 3 9 -0.000002808 -0.000002485 -0.000001307 4 8 -0.000001117 -0.000001354 -0.000000653 5 7 0.000004915 -0.000001217 0.000000036 6 7 0.000004784 -0.000003847 -0.000000960 7 7 0.000007432 -0.000003158 -0.000000244 8 7 -0.000001510 0.000001278 0.000000381 9 7 -0.000003729 -0.000007473 -0.000003409 10 6 0.000006304 -0.000004840 -0.000001115 11 6 0.000006444 -0.000000810 0.000000400 12 6 0.000003097 0.000000514 0.000000582 13 6 0.000000346 0.000000749 0.000000350 14 6 -0.000001180 0.000003217 0.000001131 15 6 -0.000004112 0.000003441 0.000000867 16 6 -0.000000894 0.000003185 0.000001133 17 6 -0.000000234 0.000004074 0.000001539 18 6 -0.000001072 0.000001751 0.000000552 19 6 -0.000002992 -0.000006125 -0.000002476 20 6 -0.000001647 -0.000000225 -0.000000266 21 6 -0.000000873 0.000000003 -0.000000180 22 6 -0.000001513 -0.000001807 -0.000000863 23 6 -0.000002780 -0.000003953 -0.000001956 24 6 -0.000003467 -0.000004238 -0.000002223 25 6 -0.000002981 -0.000002359 -0.000001265 26 6 0.000000161 0.000000864 0.000000352 27 6 -0.000001259 -0.000000911 -0.000000544 28 6 -0.000001420 -0.000000788 -0.000000405 29 6 -0.000000075 0.000001017 0.000000360 30 6 0.000001401 0.000002759 0.000001188 31 6 0.000001411 0.000002672 0.000001218 32 1 0.000006691 -0.000006800 -0.000001863 33 1 0.000006958 0.000000877 0.000001206 34 1 -0.000001346 -0.000001185 -0.000000633 35 1 -0.000000144 0.000004836 0.000001853 36 1 0.000000146 0.000004953 0.000001940 37 1 0.000000196 0.000001616 0.000000659 38 1 -0.000000761 -0.000001701 -0.000000711 39 1 -0.000004461 -0.000005923 -0.000002818 40 1 -0.000003551 -0.000002560 -0.000001394 41 1 -0.000002366 -0.000002304 -0.000001187 42 1 -0.000000218 0.000001036 0.000000382 43 1 0.000002432 0.000004198 0.000001927 44 1 0.000004112 0.000002365 0.000001397 45 1 0.000003198 0.000000086 0.000000433 46 1 -0.000005139 0.000001783 0.000000083 47 1 -0.000005081 0.000005102 0.000001372 48 1 -0.000004315 0.000003536 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007473 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000044 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= 1.46D-10 DEPred=-3.44D-12 R=-4.23D+01 Trust test=-4.23D+01 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.97342381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 -0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34689 0.00000 0.00000 0.00004 0.00004 -1.34685 D15 2.79769 0.00000 0.00000 0.00004 0.00004 2.79773 D16 0.75075 0.00000 0.00000 0.00004 0.00004 0.75079 D17 1.70846 0.00000 0.00000 0.00004 0.00004 1.70850 D18 -0.43015 0.00000 0.00000 0.00004 0.00004 -0.43011 D19 -2.47709 0.00000 0.00000 0.00004 0.00004 -2.47705 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13499 -0.00000 0.00000 -0.00000 -0.00000 -3.13499 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D26 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 -0.00000 -0.00000 -3.13867 D28 0.01064 0.00000 0.00000 0.00000 0.00000 0.01064 D29 -3.13833 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00444 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12365 0.00000 0.00000 0.00000 0.00000 -3.12365 D88 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D89 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D90 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D91 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D92 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13566 D93 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D96 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 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0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.151008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103275 6.707126 2 9 0 -1.697535 11.031075 3.033334 3 9 0 2.321370 9.169086 -0.074004 4 8 0 1.177220 8.315187 4.492717 5 7 0 1.079591 11.286778 4.980639 6 7 0 2.365610 11.070309 5.324524 7 7 0 2.158108 13.025408 4.211698 8 7 0 -0.480597 7.326318 6.511782 9 7 0 3.577259 4.015172 12.028428 10 6 0 2.968213 12.140234 4.843145 11 6 0 0.976806 12.448671 4.315911 12 6 0 0.046939 10.313835 5.240966 13 6 0 0.063466 9.133598 4.239661 14 6 0 -1.258227 8.319396 4.395986 15 6 0 -1.262762 7.089748 3.487160 16 6 0 -1.428025 7.895486 5.824422 17 6 0 -2.170556 7.374857 8.072369 18 6 0 -0.877252 7.027807 7.795487 19 6 0 2.820836 4.525242 11.312946 20 6 0 0.069062 6.385241 8.712452 21 6 0 -0.209555 6.270302 10.078507 22 6 0 0.686221 5.659436 10.933967 23 6 0 1.889846 5.153207 10.432471 24 6 0 2.181549 5.265160 9.070343 25 6 0 1.275838 5.875770 8.223208 26 6 0 0.192927 9.629564 2.812042 27 6 0 1.221435 9.171283 1.995193 28 6 0 1.317939 9.627583 0.693813 29 6 0 0.424520 10.533202 0.153496 30 6 0 -0.603790 11.000379 0.960252 31 6 0 -0.697577 10.542480 2.259124 32 1 0 4.028983 12.289535 4.958741 33 1 0 0.036825 12.824733 3.947858 34 1 0 0.991242 7.853597 5.328395 35 1 0 -2.085153 8.975308 4.125426 36 1 0 -2.727372 7.232266 8.982114 37 1 0 -1.127914 6.671737 10.482410 38 1 0 0.464205 5.577271 11.987854 39 1 0 3.110975 4.872909 8.683942 40 1 0 1.495146 5.957206 7.169210 41 1 0 1.937577 8.464192 2.381874 42 1 0 0.535075 10.864599 -0.868044 43 1 0 -1.328192 11.713706 0.596340 44 1 0 -0.907530 10.831544 5.209678 45 1 0 0.199287 9.921127 6.243410 46 1 0 -0.412468 6.452159 3.721728 47 1 0 -2.178394 6.518452 3.627665 48 1 0 -1.197896 7.387582 2.442191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849847 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646905 4.215455 4.784680 0.000000 5 N 5.382710 3.401442 5.619257 3.012964 0.000000 6 N 6.202360 4.664787 5.723697 3.113659 1.348688 7 N 7.487701 4.497987 5.767592 4.819471 2.185704 8 N 2.551095 5.225491 7.390493 2.793357 4.523696 9 N 9.328335 12.568136 13.213967 9.002069 10.430049 10 C 7.364666 5.125900 5.781391 4.238094 2.077062 11 C 6.296858 3.287351 5.642241 4.142115 1.342544 12 C 3.966885 2.903663 5.893420 2.414955 1.442483 13 C 3.993457 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789326 2.437370 3.822638 15 C 3.752945 3.991120 5.463656 2.909700 5.033106 16 C 1.731130 4.206510 7.104327 2.955823 4.301275 17 C 1.711847 6.243681 9.474179 4.990565 5.951923 18 C 2.538372 6.275118 8.760430 4.097132 5.467306 19 C 8.171536 11.458338 12.307615 7.973750 9.425944 20 C 3.975418 7.546987 9.488124 4.770626 6.242809 21 C 4.688141 8.632120 10.857348 6.107843 7.267406 22 C 6.059572 9.846664 11.669052 6.984540 8.201453 23 C 6.748997 10.107713 11.256088 6.766583 8.246192 24 C 6.283996 9.205353 9.943805 5.591601 7.362056 25 C 4.971912 7.896386 8.987925 4.458368 6.311242 26 C 5.204204 2.363694 3.615463 2.349700 2.869729 27 C 6.352236 3.613441 2.343382 2.640545 3.661738 28 C 7.503112 4.066477 1.344111 4.021673 4.602892 29 C 7.741095 3.611712 2.347469 4.931023 4.929330 30 C 6.834066 2.344119 3.602760 4.781272 4.367987 31 C 5.531430 1.355745 4.055088 3.669419 3.334509 32 H 8.284259 6.171217 6.162927 4.913774 3.115271 33 H 6.208554 2.657361 5.895615 4.683309 2.125866 34 H 4.138298 4.753229 5.717138 0.972631 3.451879 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132986 10.547717 6.047581 6.851557 37 H 4.410408 8.649683 11.382978 6.625028 7.512733 38 H 6.752954 10.705163 12.721581 8.011346 9.059704 39 H 7.106797 9.642310 9.786840 5.758043 7.679758 40 H 4.915242 7.283051 7.966365 3.581168 5.776406 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765042 4.498112 2.587686 5.970730 5.889127 43 H 7.270199 2.557605 4.499306 5.745326 5.020136 44 H 3.696788 2.323874 6.411463 3.345484 2.051426 45 H 3.625125 3.890309 6.706602 2.569109 2.057797 46 H 4.223708 4.805388 5.409542 2.567567 5.213888 47 H 3.538258 4.576922 6.401257 3.903424 5.931436 48 H 4.648442 3.724799 4.678700 3.272046 5.180192 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850561 6.688256 0.000000 9 N 9.807414 12.012477 7.606790 0.000000 10 C 1.318938 1.355924 6.152433 10.863510 0.000000 11 C 2.201354 1.318697 5.760588 11.720460 2.082982 12 C 2.440383 3.587347 3.289152 9.909891 3.468117 13 C 3.198069 4.419784 2.953777 9.960417 4.223933 14 C 4.643479 5.818234 2.463231 10.008118 5.715028 15 C 5.690857 6.889076 3.133063 10.287471 6.726608 16 C 4.972028 6.463538 1.301551 8.865629 6.189322 17 C 6.464041 8.097583 2.300816 7.744369 7.716454 18 C 5.741396 7.617622 1.376351 6.843714 7.045625 19 C 8.882924 11.095935 6.465034 1.159422 9.993406 20 C 6.221097 8.289314 2.455748 5.377766 7.516420 21 C 7.229931 9.255092 3.729633 4.819519 8.483120 22 C 7.972688 10.080322 4.867821 3.501363 9.181849 23 C 7.831320 10.037009 5.070820 2.586419 9.012325 24 C 6.911208 9.155787 4.228667 3.501534 8.108926 25 C 6.047579 8.245481 2.849234 4.820587 7.316589 26 C 3.620617 4.165661 4.409836 11.310034 4.258058 27 C 3.999985 4.543625 5.167241 11.523939 4.469534 28 C 4.962112 4.962521 6.509940 12.848236 5.123844 29 C 5.549400 5.068079 7.178519 13.908216 5.571870 30 C 5.279119 4.722364 6.658332 13.739680 5.397716 31 C 4.365592 4.258217 5.336279 12.502770 4.761092 32 H 2.094546 2.144705 6.883442 10.892640 1.077444 33 H 3.224353 2.147027 6.088842 12.467504 3.140560 34 H 3.498019 5.418138 1.960800 8.143183 4.745433 35 H 5.063216 5.866517 3.314885 10.914362 6.005697 36 H 7.351667 8.954623 3.340567 7.705718 8.582477 37 H 7.626003 9.512565 4.075952 5.620156 8.859121 38 H 8.842442 10.900122 5.825735 3.483232 10.019452 39 H 7.088655 9.347308 4.861778 3.484066 8.221078 40 H 5.504943 7.690636 2.492035 5.631934 6.768334 41 H 3.954017 4.919511 4.919193 10.748876 4.542395 42 H 6.460733 5.753878 8.246990 14.916049 6.337593 43 H 6.034389 5.190921 7.413504 14.629542 6.056102 44 H 3.283845 3.899633 3.763556 10.633513 4.107116 45 H 2.618764 4.195401 2.695793 8.930701 3.814725 46 H 5.622631 7.074993 2.924584 9.531950 6.711242 47 H 6.651820 7.841353 3.442862 10.486504 7.718121 48 H 5.879532 6.795513 4.132776 11.228142 6.760825 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439435 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866902 3.896908 2.549992 1.529058 0.000000 16 C 5.365660 2.892119 2.503784 1.499654 2.477765 17 C 7.054109 4.644537 4.772178 3.903882 4.682897 18 C 6.703040 4.263529 4.238302 3.656494 4.325983 19 C 10.730316 8.835794 8.880957 8.881368 9.192137 20 C 7.544452 5.242667 5.249701 4.912691 5.438176 21 C 8.531542 6.310131 6.508850 6.131031 6.725071 22 C 9.485611 7.381218 7.567784 7.321302 7.829385 23 C 9.563982 7.548517 7.584858 7.508281 7.869338 24 C 8.698210 6.686539 6.541144 6.558203 6.809135 25 C 7.652413 5.486382 5.286959 5.200041 5.508937 26 C 3.289902 2.527689 1.516852 2.516200 3.004243 27 C 4.023288 3.635919 2.525856 3.555030 3.567911 28 C 4.603749 4.771057 3.793516 4.696176 4.572025 29 C 4.615164 5.106177 4.334281 5.072601 5.081103 30 C 3.981995 4.383983 3.832053 4.406838 4.702398 31 C 3.266113 3.081877 2.546893 3.134104 3.707946 32 H 3.123195 4.454180 5.118822 6.635758 7.563458 33 H 1.077242 2.824330 3.702748 4.709144 5.898409 34 H 4.705320 2.636688 1.919508 2.479207 3.009011 35 H 4.634234 2.753526 2.157469 1.089601 2.153845 36 H 7.918665 5.584716 5.821916 4.936883 5.688577 37 H 8.707957 6.489829 6.815575 6.306847 7.009025 38 H 10.312013 8.254068 8.534785 8.253635 8.805214 39 H 9.001475 7.130644 6.869673 7.025295 7.144963 40 H 7.109790 4.979523 4.552080 4.566375 4.737742 41 H 4.532070 3.894882 2.722456 3.780314 3.654165 42 H 5.438547 6.153180 5.413634 6.115881 6.037344 43 H 4.437161 5.042140 4.676266 5.095443 5.453633 44 H 2.639060 1.086283 2.183297 2.663826 4.134524 45 H 3.272349 1.087347 2.157234 2.846553 4.213218 46 H 6.183954 4.175126 2.772161 2.157894 1.088367 47 H 6.752515 4.686127 3.498494 2.163429 1.088348 48 H 5.818486 4.236238 2.805442 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191995 5.722687 10.257943 6.734672 27 C 4.828074 7.187825 6.530113 10.533959 7.362850 28 C 6.071543 8.466846 7.874736 11.876808 8.739053 29 C 6.522950 8.911684 8.507786 12.898498 9.517754 30 C 5.829227 8.135194 7.910534 12.682025 9.047035 31 C 4.500165 6.782133 6.560223 11.426202 7.714649 32 H 7.059463 8.501943 7.733308 10.105434 8.039404 33 H 5.474008 7.182290 7.017417 11.440140 8.010584 34 H 2.469950 4.213735 3.203083 7.088033 3.802411 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718414 2.721980 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667718 3.397234 40 H 3.756370 4.032717 2.677066 4.580232 2.144417 41 H 4.847870 7.102475 6.268466 9.800996 6.920231 42 H 7.580139 9.971446 9.579792 13.920800 10.586204 43 H 6.474691 8.684827 8.601669 13.554856 9.808982 44 H 3.044546 4.662502 4.599536 9.535200 5.743933 45 H 2.631904 3.929980 3.455312 7.854190 4.314582 46 H 2.745154 4.782293 4.140399 8.473125 5.014346 47 H 2.699078 4.526466 4.395811 9.382363 5.560923 48 H 3.427888 5.713592 5.374944 10.150541 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999347 7.884730 6.674158 27 C 8.706513 9.618794 9.369064 8.138633 7.046385 28 C 10.083504 11.000274 10.732595 9.483818 8.412471 29 C 10.820360 11.833877 11.693967 10.504740 9.356103 30 C 10.279671 11.387046 11.407480 10.316222 9.085437 31 C 8.923700 10.050469 10.126334 9.084722 7.825781 32 H 8.967072 9.530771 9.244718 8.346264 7.705384 33 H 8.978092 10.028406 10.214510 9.380130 8.252386 34 H 5.149010 6.027423 5.843902 4.703085 3.517491 35 H 6.802506 8.064227 8.377822 7.511468 6.139643 36 H 2.909786 4.235109 5.267326 5.289120 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400099 2.151065 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286223 9.086850 8.705000 7.418149 6.423318 42 H 11.894915 12.899769 12.734090 11.525456 10.396539 43 H 10.990609 12.148193 12.253383 11.212081 9.951462 44 H 6.708024 7.877704 8.206485 7.445251 6.197431 45 H 5.310710 6.356134 6.568051 5.796459 4.630710 46 H 6.362615 7.338387 7.212628 6.061812 4.842099 47 H 6.749168 7.894681 8.044866 7.085378 5.784789 48 H 7.780645 8.868294 8.852749 7.736777 6.467232 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138005 5.136968 5.711861 6.258374 6.253993 33 H 3.394636 4.308585 4.738337 4.449562 3.558714 34 H 3.181729 3.591590 4.973239 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949921 4.039020 36 H 7.234982 8.256508 9.528799 9.938566 9.113646 37 H 8.326338 9.154235 10.513603 11.135862 10.472982 38 H 10.034451 10.646295 12.028685 12.830232 12.335264 39 H 8.100616 8.172254 9.469111 10.584161 10.535690 40 H 5.845246 6.097184 7.445390 8.444301 8.269842 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899038 4.197841 5.176415 5.237207 4.263612 45 H 3.443739 4.433328 5.668825 6.124738 5.451741 46 H 3.360049 3.611675 4.716555 5.485229 5.324346 47 H 3.995925 4.610999 5.522547 5.912971 5.448132 48 H 2.664143 3.038842 3.795242 4.214888 3.949862 31 32 33 34 35 31 C 0.000000 32 H 5.716687 0.000000 33 H 2.932550 4.152789 0.000000 34 H 4.416178 5.389068 5.246808 0.000000 35 H 2.804368 7.004369 4.399136 3.488493 0.000000 36 H 7.763773 9.349430 8.016247 5.250125 5.199813 37 H 9.098916 9.416165 9.050765 5.696621 6.828908 38 H 10.984135 10.352322 10.832816 7.057466 8.936647 39 H 9.376961 8.350222 9.752559 4.963614 8.038003 40 H 7.066946 7.169721 7.724425 2.690506 5.584989 41 H 3.358331 5.064334 5.007943 3.154419 4.414021 42 H 3.376739 6.941849 5.223341 6.904352 5.947248 43 H 2.129389 6.932636 3.785541 6.532424 4.530592 44 H 2.972105 5.153433 2.541024 3.533779 2.451124 45 H 4.130978 4.682553 3.704981 2.395647 3.255626 46 H 4.353300 7.438524 6.392394 2.552608 3.054035 47 H 4.500947 8.579551 6.691704 3.836886 2.508506 48 H 3.199565 7.594895 5.775308 3.652351 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263482 0.000000 38 H 4.686112 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175730 8.844705 10.138047 7.347805 5.422113 42 H 10.993771 12.213862 13.900899 11.566160 9.465817 43 H 9.610526 11.099367 13.062738 11.485296 9.182111 44 H 5.522490 6.719692 8.685200 7.982745 5.776832 45 H 4.826573 5.503555 7.206796 6.318119 4.271888 46 H 5.799914 6.801977 8.358398 6.287467 3.971032 47 H 5.429644 6.936465 8.818272 7.500078 5.133462 48 H 6.718185 8.072326 9.856951 7.990582 5.625225 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657839 6.246671 4.715724 0.000000 45 H 4.478367 7.181620 6.118491 1.767061 0.000000 46 H 3.371379 6.436884 6.187930 4.651676 4.332073 47 H 4.720076 6.816400 6.074738 4.766615 4.906495 48 H 3.315708 5.103969 4.705263 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389045 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6635054269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6236529356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000032 -0.000008 0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 542 176. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3159 436. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000136 0.000005766 0.000002278 2 9 0.000002946 0.000004298 0.000002034 3 9 -0.000002828 -0.000002486 -0.000001276 4 8 -0.000001027 -0.000001389 -0.000000701 5 7 0.000004697 -0.000001318 0.000000111 6 7 0.000004481 -0.000003713 -0.000000846 7 7 0.000007609 -0.000003098 -0.000000442 8 7 -0.000001398 0.000001297 0.000000273 9 7 -0.000003613 -0.000007581 -0.000003320 10 6 0.000006343 -0.000004686 -0.000001108 11 6 0.000006567 -0.000001158 0.000000421 12 6 0.000003316 0.000000739 0.000000647 13 6 0.000000075 0.000000812 0.000000325 14 6 -0.000001113 0.000003193 0.000001052 15 6 -0.000004110 0.000003394 0.000000777 16 6 -0.000000937 0.000003315 0.000001147 17 6 -0.000000241 0.000004162 0.000001609 18 6 -0.000001136 0.000001728 0.000000549 19 6 -0.000003363 -0.000005842 -0.000002811 20 6 -0.000001632 -0.000000236 -0.000000304 21 6 -0.000000844 -0.000000005 -0.000000079 22 6 -0.000001339 -0.000001918 -0.000000870 23 6 -0.000002655 -0.000004044 -0.000001874 24 6 -0.000003446 -0.000004274 -0.000001984 25 6 -0.000002985 -0.000002370 -0.000001254 26 6 0.000000154 0.000000803 0.000000326 27 6 -0.000001398 -0.000000848 -0.000000421 28 6 -0.000001325 -0.000000791 -0.000000573 29 6 -0.000000131 0.000001001 0.000000430 30 6 0.000001290 0.000002770 0.000001303 31 6 0.000001506 0.000002606 0.000001173 32 1 0.000006686 -0.000006815 -0.000001815 33 1 0.000006969 0.000000920 0.000001151 34 1 -0.000001370 -0.000001221 -0.000000608 35 1 -0.000000085 0.000004809 0.000001862 36 1 0.000000122 0.000004929 0.000001921 37 1 0.000000179 0.000001607 0.000000639 38 1 -0.000000767 -0.000001697 -0.000000782 39 1 -0.000004511 -0.000005911 -0.000002819 40 1 -0.000003566 -0.000002547 -0.000001442 41 1 -0.000002319 -0.000002334 -0.000001160 42 1 -0.000000205 0.000001033 0.000000354 43 1 0.000002451 0.000004186 0.000001901 44 1 0.000004203 0.000002409 0.000001457 45 1 0.000003152 0.000000047 0.000000388 46 1 -0.000005134 0.000001788 0.000000082 47 1 -0.000005087 0.000005127 0.000001397 48 1 -0.000004318 0.000003545 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007609 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000052 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= -1.51D-10 DEPred=-2.15D-11 R= 7.00D+00 Trust test= 7.00D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.80416208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.010684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902626 8.103301 6.707143 2 9 0 -1.697557 11.031064 3.033304 3 9 0 2.321379 9.169066 -0.073989 4 8 0 1.177219 8.315225 4.492737 5 7 0 1.079579 11.286799 4.980645 6 7 0 2.365578 11.070346 5.324613 7 7 0 2.158139 13.025395 4.211685 8 7 0 -0.480595 7.326330 6.511787 9 7 0 3.577262 4.015123 12.028392 10 6 0 2.968209 12.140249 4.843219 11 6 0 0.976831 12.448662 4.315859 12 6 0 0.046913 10.313868 5.240958 13 6 0 0.063457 9.133620 4.239666 14 6 0 -1.258228 8.319408 4.395993 15 6 0 -1.262752 7.089754 3.487175 16 6 0 -1.428024 7.895503 5.824432 17 6 0 -2.170546 7.374879 8.072383 18 6 0 -0.877246 7.027821 7.795494 19 6 0 2.820840 4.525204 11.312919 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209544 6.270296 10.078506 22 6 0 0.686232 5.659417 10.933958 23 6 0 1.889851 5.153183 10.432453 24 6 0 2.181549 5.265145 9.070324 25 6 0 1.275838 5.875767 8.223198 26 6 0 0.192920 9.629568 2.812041 27 6 0 1.221436 9.171285 1.995204 28 6 0 1.317940 9.627565 0.693816 29 6 0 0.424513 10.533166 0.153482 30 6 0 -0.603805 11.000346 0.960226 31 6 0 -0.697592 10.542466 2.259105 32 1 0 4.028973 12.289555 4.958869 33 1 0 0.036871 12.824708 3.947737 34 1 0 0.991238 7.853633 5.328414 35 1 0 -2.085160 8.975310 4.125429 36 1 0 -2.727359 7.232290 8.982129 37 1 0 -1.127898 6.671734 10.482417 38 1 0 0.464219 5.577245 11.987846 39 1 0 3.110970 4.872889 8.683916 40 1 0 1.495142 5.957209 7.169199 41 1 0 1.937583 8.464207 2.381898 42 1 0 0.535069 10.864549 -0.868063 43 1 0 -1.328212 11.713660 0.596299 44 1 0 -0.907552 10.831582 5.209643 45 1 0 0.199237 9.921170 6.243409 46 1 0 -0.412448 6.452178 3.721743 47 1 0 -2.178376 6.518447 3.627686 48 1 0 -1.197894 7.387583 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849854 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382696 3.401474 5.619269 3.012946 0.000000 6 N 6.202316 4.664838 5.723786 3.113665 1.348688 7 N 7.487701 4.498037 5.767575 4.819429 2.185705 8 N 2.551095 5.225504 7.390479 2.793353 4.523699 9 N 9.328336 12.568165 13.213933 9.002065 10.430074 10 C 7.364637 5.125960 5.781458 4.238077 2.077062 11 C 6.296872 3.287383 5.642191 4.142070 1.342544 12 C 3.966874 2.903667 5.893423 2.414954 1.442483 13 C 3.993451 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789322 2.437372 3.822640 15 C 3.752954 3.991112 5.463645 2.909707 5.033106 16 C 1.731130 4.206517 7.104320 2.955819 4.301272 17 C 1.711847 6.243695 9.474169 4.990556 5.951914 18 C 2.538372 6.275135 8.760416 4.097125 5.467306 19 C 8.171537 11.458366 12.307583 7.973746 9.425967 20 C 3.975418 7.547008 9.488104 4.770620 6.242817 21 C 4.688144 8.632148 10.857330 6.107836 7.267416 22 C 6.059574 9.846694 11.669030 6.984534 8.201469 23 C 6.748998 10.107739 11.256059 6.766578 8.246211 24 C 6.283995 9.205374 9.943773 5.591598 7.362074 25 C 4.971911 7.896403 8.987898 4.458365 6.311255 26 C 5.204202 2.363694 3.615463 2.349699 2.869743 27 C 6.352232 3.613440 2.343382 2.640543 3.661746 28 C 7.503111 4.066477 1.344111 4.021672 4.602910 29 C 7.741097 3.611711 2.347469 4.931021 4.929359 30 C 6.834070 2.344118 3.602760 4.781272 4.368021 31 C 5.531433 1.355745 4.055088 3.669419 3.334539 32 H 8.284217 6.171284 6.163034 4.913764 3.115271 33 H 6.208595 2.657365 5.895505 4.683253 2.125865 34 H 4.138286 4.753232 5.717132 0.972631 3.451866 35 H 2.844978 2.359893 6.090176 3.348694 4.011228 36 H 2.442323 7.133001 10.547708 6.047572 6.851548 37 H 4.410412 8.649714 11.382965 6.625020 7.512741 38 H 6.752957 10.705197 12.721560 8.011339 9.059720 39 H 7.106795 9.642327 9.786802 5.758042 7.679779 40 H 4.915239 7.283060 7.966334 3.581168 5.776418 41 H 6.501202 4.497480 2.583701 2.248553 3.931499 42 H 8.765044 4.498112 2.587686 5.970728 5.889158 43 H 7.270205 2.557605 4.499306 5.745326 5.020175 44 H 3.696802 2.323866 6.411452 3.345486 2.051427 45 H 3.625087 3.890304 6.706614 2.569117 2.057794 46 H 4.223720 4.805378 5.409517 2.567571 5.213880 47 H 3.538270 4.576919 6.401248 3.903427 5.931437 48 H 4.648449 3.724784 4.678696 3.272059 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850540 6.688253 0.000000 9 N 9.807396 12.012486 7.606788 0.000000 10 C 1.318938 1.355924 6.152413 10.863487 0.000000 11 C 2.201353 1.318697 5.760597 11.720495 2.082982 12 C 2.440382 3.587346 3.289173 9.909936 3.468117 13 C 3.198090 4.419772 2.953781 9.960427 4.223941 14 C 4.643487 5.818235 2.463230 10.008114 5.715034 15 C 5.690876 6.889067 3.133052 10.287443 6.726618 16 C 4.972008 6.463537 1.301552 8.865628 6.189307 17 C 6.463988 8.097582 2.300816 7.744370 7.716415 18 C 5.741357 7.617620 1.376351 6.843714 7.045593 19 C 8.882903 11.095942 6.465032 1.159422 9.993380 20 C 6.221061 8.289314 2.455748 5.377766 7.516387 21 C 7.229886 9.255100 3.729633 4.819519 8.483083 22 C 7.972648 10.080332 4.867821 3.501363 9.181814 23 C 7.831295 10.037014 5.070819 2.586418 9.012297 24 C 6.911193 9.155785 4.228665 3.501534 8.108903 25 C 6.047561 8.245476 2.849231 4.820586 7.316565 26 C 3.620677 4.165661 4.409836 11.310036 4.258102 27 C 4.000058 4.543607 5.167233 11.523923 4.469581 28 C 4.962201 4.962518 6.509931 12.848216 5.123916 29 C 5.549495 5.068104 7.178514 13.908207 5.571960 30 C 5.279205 4.722409 6.658334 13.739686 5.397805 31 C 4.365662 4.258251 5.336284 12.502782 4.761161 32 H 2.094545 2.144705 6.883412 10.892586 1.077444 33 H 3.224353 2.147027 6.088866 12.467564 3.140560 34 H 3.498010 5.418105 1.960794 8.143181 4.745409 35 H 5.063229 5.866534 3.314886 10.914363 6.005714 36 H 7.351607 8.954625 3.340567 7.705721 8.582433 37 H 7.625950 9.512577 4.075954 5.620156 8.859081 38 H 8.842398 10.900136 5.825735 3.483232 10.019415 39 H 7.088653 9.347303 4.861775 3.484065 8.221062 40 H 5.504938 7.690625 2.492031 5.631934 6.768316 41 H 3.954076 4.919472 4.919180 10.748849 4.542420 42 H 6.460832 5.753908 8.246985 14.916036 6.337691 43 H 6.034475 5.190983 7.413509 14.629555 6.056198 44 H 3.283840 3.899640 3.763597 10.633580 4.107116 45 H 2.618745 4.195403 2.695810 8.930761 3.814715 46 H 5.622642 7.074966 2.924574 9.531917 6.711238 47 H 6.651831 7.841351 3.442843 10.486461 7.718129 48 H 5.879571 6.795509 4.132769 11.228117 6.760853 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439413 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866886 3.896908 2.549992 1.529058 0.000000 16 C 5.365667 2.892122 2.503784 1.499654 2.477765 17 C 7.054130 4.644540 4.772176 3.903883 4.682897 18 C 6.703058 4.263547 4.238304 3.656494 4.325975 19 C 10.730350 8.835837 8.880966 8.881364 9.192111 20 C 7.544476 5.242695 5.249706 4.912689 5.438161 21 C 8.531577 6.310160 6.508856 6.131032 6.725058 22 C 9.485649 7.381253 7.567793 7.321302 7.829367 23 C 9.564013 7.548557 7.584867 7.508277 7.869314 24 C 8.698230 6.686578 6.541152 6.558198 6.809109 25 C 7.652429 5.486416 5.286966 5.200036 5.508913 26 C 3.289875 2.527691 1.516852 2.516199 3.004237 27 C 4.023242 3.635921 2.525855 3.555028 3.567904 28 C 4.603709 4.771061 3.793516 4.696173 4.572014 29 C 4.615145 5.106181 4.334281 5.072598 5.081088 30 C 3.981997 4.383988 3.832053 4.406836 4.702383 31 C 3.266116 3.081881 2.546893 3.134102 3.707935 32 H 3.123194 4.454179 5.118837 6.635766 7.563475 33 H 1.077242 2.824330 3.702710 4.709135 5.898376 34 H 4.705292 2.636694 1.919509 2.479204 3.009010 35 H 4.634246 2.753521 2.157468 1.089601 2.153845 36 H 7.918690 5.584718 5.821913 4.936883 5.688578 37 H 8.707998 6.489855 6.815581 6.306851 7.009018 38 H 10.312058 8.254104 8.534793 8.253636 8.805198 39 H 9.001489 7.130684 6.869681 7.025288 7.144932 40 H 7.109794 4.979555 4.552085 4.566366 4.737715 41 H 4.532012 3.894882 2.722456 3.780312 3.654162 42 H 5.438531 6.153185 5.413634 6.115877 6.037328 43 H 4.437181 5.042146 4.676266 5.095441 5.453618 44 H 2.639071 1.086283 2.183298 2.663836 4.134530 45 H 3.272357 1.087347 2.157234 2.846541 4.213212 46 H 6.183923 4.175127 2.772158 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818465 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496361 3.708415 1.398908 22 C 5.964681 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753457 2.446515 2.417699 25 C 4.140565 3.761336 2.479098 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257944 6.734673 27 C 4.828069 7.187818 6.530105 10.533944 7.362839 28 C 6.071539 8.466841 7.874728 11.876790 8.739041 29 C 6.522947 8.911684 8.507783 12.898489 9.517750 30 C 5.829227 8.135200 7.910538 12.682031 9.047040 31 C 4.500167 6.782139 6.560230 11.426213 7.714658 32 H 7.059441 8.501885 7.733257 10.105379 8.039349 33 H 5.474026 7.182342 7.017460 11.440199 8.010634 34 H 2.469942 4.213722 3.203074 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598743 2.934318 37 H 4.825402 2.718417 2.721981 4.570542 2.155825 38 H 6.851465 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876082 4.619404 2.667717 3.397234 40 H 3.756365 4.032716 2.677065 4.580232 2.144417 41 H 4.847863 7.102463 6.268452 9.800970 6.920213 42 H 7.580136 9.971446 9.579788 13.920789 10.586198 43 H 6.474693 8.684836 8.601678 13.554868 9.808993 44 H 3.044572 4.662535 4.599581 9.535265 5.743987 45 H 2.631890 3.929964 3.455323 7.854246 4.314614 46 H 2.745156 4.782296 4.140392 8.473094 5.014330 47 H 2.699074 4.526463 4.395796 9.382322 5.560897 48 H 3.427887 5.713592 5.374938 10.150518 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015498 9.053784 8.999349 7.884729 6.674156 27 C 8.706505 9.618783 9.369050 8.138616 7.046369 28 C 10.083495 11.000262 10.732578 9.483798 8.412453 29 C 10.820361 11.833875 11.693959 10.504728 9.356092 30 C 10.279682 11.387057 11.407485 10.316221 9.085436 31 C 8.923714 10.050484 10.126345 9.084728 7.825786 32 H 8.967006 9.530705 9.244662 8.346220 7.705341 33 H 8.978161 10.028477 10.214567 9.380168 8.252418 34 H 5.149001 6.027416 5.843899 4.703085 3.517489 35 H 6.802512 8.064232 8.377823 7.511466 6.139641 36 H 2.909789 4.235112 5.267329 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086829 8.704975 7.418124 6.423295 42 H 11.894915 12.899766 12.734081 11.525440 10.396525 43 H 10.990627 12.148211 12.253396 11.212085 9.951465 44 H 6.708083 7.877768 8.206548 7.445309 6.197485 45 H 5.310740 6.356175 6.568102 5.796515 4.630759 46 H 6.362601 7.338366 7.212600 6.061781 4.842072 47 H 6.749145 7.894651 8.044829 7.085338 5.784752 48 H 7.780635 8.868279 8.852728 7.736753 6.467212 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138064 5.137040 5.711966 6.258496 6.254105 33 H 3.394566 4.308490 4.738234 4.449472 3.558649 34 H 3.181727 3.591585 4.973235 5.854997 5.614893 35 H 2.709740 3.938254 4.876731 4.949924 4.039022 36 H 7.234982 8.256502 9.528795 9.938567 9.113653 37 H 8.326344 9.154229 10.513599 11.135867 10.472998 38 H 10.034456 10.646285 12.028675 12.830234 12.335278 39 H 8.100613 8.172235 9.469086 10.584144 10.535686 40 H 5.845241 6.097166 7.445368 8.444284 8.269834 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197832 5.176405 5.237195 4.263601 45 H 3.443742 4.433336 5.668834 6.124745 5.451745 46 H 3.360036 3.611656 4.716532 5.485204 5.324324 47 H 3.995922 4.610994 5.522539 5.912960 5.448122 48 H 2.664140 3.038842 3.795234 4.214872 3.949843 31 32 33 34 35 31 C 0.000000 32 H 5.716770 0.000000 33 H 2.932498 4.152789 0.000000 34 H 4.416178 5.389045 5.246778 0.000000 35 H 2.804370 7.004389 4.399143 3.488489 0.000000 36 H 7.763780 9.349363 8.016310 5.250112 5.199815 37 H 9.098934 9.416093 9.050847 5.696611 6.828917 38 H 10.984153 10.352250 10.832899 7.057459 8.936653 39 H 9.376964 8.350188 9.752585 4.963617 8.037999 40 H 7.066944 7.169691 7.724437 2.690509 5.584983 41 H 3.358331 5.064383 5.007847 3.154413 4.414023 42 H 3.376739 6.941984 5.223252 6.904349 5.947251 43 H 2.129389 6.932755 3.785500 6.532424 4.530594 44 H 2.972095 5.153430 2.541042 3.533793 2.451128 45 H 4.130980 4.682538 3.704998 2.395661 3.255605 46 H 4.353284 7.438526 6.392348 2.552607 3.054035 47 H 4.500940 8.579563 6.691687 3.836879 2.508508 48 H 3.199549 7.594937 5.775258 3.652356 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175718 8.844690 10.138026 7.347777 5.422089 42 H 10.993773 12.213867 13.900899 11.566139 9.465797 43 H 9.610538 11.099390 13.062761 11.485296 9.182106 44 H 5.522523 6.719750 8.685266 7.982801 5.776878 45 H 4.826555 5.503573 7.206834 6.318181 4.271937 46 H 5.799918 6.801969 8.358379 6.287431 3.971001 47 H 5.429642 6.936449 8.818244 7.500033 5.133423 48 H 6.718185 8.072321 9.856937 7.990555 5.625202 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246659 4.715714 0.000000 45 H 4.478377 7.181628 6.118494 1.767061 0.000000 46 H 3.371364 6.436857 6.187909 4.651684 4.332074 47 H 4.720073 6.816388 6.074728 4.766625 4.906483 48 H 3.315716 5.103951 4.705240 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6626687161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228162440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000040 0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2363. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1364 31. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000108 0.000005803 0.000002210 2 9 0.000002920 0.000004390 0.000002019 3 9 -0.000002784 -0.000002487 -0.000001343 4 8 -0.000001185 -0.000001309 -0.000000560 5 7 0.000005089 -0.000001086 -0.000000019 6 7 0.000004807 -0.000003870 -0.000000973 7 7 0.000007220 -0.000003072 -0.000000273 8 7 -0.000001592 0.000001296 0.000000374 9 7 -0.000003727 -0.000007462 -0.000003400 10 6 0.000006347 -0.000005066 -0.000001003 11 6 0.000006422 -0.000000809 0.000000409 12 6 0.000003120 0.000000421 0.000000580 13 6 0.000000443 0.000000725 0.000000260 14 6 -0.000001200 0.000003273 0.000001207 15 6 -0.000004130 0.000003462 0.000000909 16 6 -0.000000898 0.000003082 0.000001135 17 6 -0.000000272 0.000004044 0.000001518 18 6 -0.000001028 0.000001761 0.000000531 19 6 -0.000003097 -0.000006071 -0.000002578 20 6 -0.000001652 -0.000000211 -0.000000241 21 6 -0.000000872 -0.000000016 -0.000000138 22 6 -0.000001429 -0.000001829 -0.000000921 23 6 -0.000002740 -0.000003980 -0.000001919 24 6 -0.000003502 -0.000004250 -0.000002134 25 6 -0.000002890 -0.000002391 -0.000001279 26 6 0.000000185 0.000000905 0.000000326 27 6 -0.000001252 -0.000000916 -0.000000528 28 6 -0.000001425 -0.000000823 -0.000000309 29 6 -0.000000075 0.000001058 0.000000293 30 6 0.000001396 0.000002765 0.000001192 31 6 0.000001409 0.000002657 0.000001245 32 1 0.000006719 -0.000006763 -0.000001874 33 1 0.000006981 0.000000861 0.000001205 34 1 -0.000001310 -0.000001180 -0.000000648 35 1 -0.000000164 0.000004828 0.000001856 36 1 0.000000154 0.000004963 0.000001970 37 1 0.000000184 0.000001634 0.000000664 38 1 -0.000000774 -0.000001694 -0.000000711 39 1 -0.000004476 -0.000005909 -0.000002830 40 1 -0.000003555 -0.000002556 -0.000001385 41 1 -0.000002387 -0.000002275 -0.000001216 42 1 -0.000000222 0.000001036 0.000000374 43 1 0.000002427 0.000004197 0.000001926 44 1 0.000004030 0.000002344 0.000001372 45 1 0.000003214 0.000000118 0.000000420 46 1 -0.000005142 0.000001779 0.000000082 47 1 -0.000005077 0.000005089 0.000001360 48 1 -0.000004316 0.000003530 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007462 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000060 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= 1.41D-10 DEPred=-3.01D-11 R=-4.70D+00 Trust test=-4.70D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.90302320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49627 0.50373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 -0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00537 -0.00000 -0.00000 0.00000 -0.00000 0.00537 D101 3.13376 0.00000 0.00000 -0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 -0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 -0.00000 0.00000 -0.00000 3.13891 D105 0.02861 0.00000 -0.00000 0.00000 -0.00000 0.02861 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 -0.00000 0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 0.00000 3.12270 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 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=-2.376548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902630 8.103288 6.707134 2 9 0 -1.697546 11.031069 3.033319 3 9 0 2.321375 9.169077 -0.073997 4 8 0 1.177220 8.315206 4.492727 5 7 0 1.079585 11.286788 4.980642 6 7 0 2.365594 11.070327 5.324569 7 7 0 2.158123 13.025402 4.211693 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577261 4.015148 12.028410 10 6 0 2.968211 12.140242 4.843183 11 6 0 0.976818 12.448666 4.315886 12 6 0 0.046926 10.313851 5.240962 13 6 0 0.063462 9.133608 4.239663 14 6 0 -1.258227 8.319402 4.395989 15 6 0 -1.262757 7.089751 3.487167 16 6 0 -1.428025 7.895494 5.824427 17 6 0 -2.170551 7.374868 8.072376 18 6 0 -0.877249 7.027814 7.795490 19 6 0 2.820838 4.525223 11.312933 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209549 6.270300 10.078506 22 6 0 0.686227 5.659428 10.933963 23 6 0 1.889848 5.153195 10.432462 24 6 0 2.181548 5.265152 9.070333 25 6 0 1.275837 5.875767 8.223203 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221436 9.171284 1.995198 28 6 0 1.317940 9.627575 0.693814 29 6 0 0.424516 10.533185 0.153489 30 6 0 -0.603797 11.000363 0.960239 31 6 0 -0.697584 10.542473 2.259114 32 1 0 4.028978 12.289545 4.958806 33 1 0 0.036847 12.824721 3.947798 34 1 0 0.991240 7.853615 5.328404 35 1 0 -2.085157 8.975309 4.125427 36 1 0 -2.727365 7.232278 8.982122 37 1 0 -1.127905 6.671738 10.482413 38 1 0 0.464213 5.577260 11.987850 39 1 0 3.110972 4.872898 8.683929 40 1 0 1.495143 5.957206 7.169204 41 1 0 1.937580 8.464199 2.381885 42 1 0 0.535072 10.864575 -0.868054 43 1 0 -1.328202 11.713683 0.596320 44 1 0 -0.907541 10.831562 5.209661 45 1 0 0.199262 9.921148 6.243409 46 1 0 -0.412458 6.452168 3.721735 47 1 0 -2.178385 6.518450 3.627675 48 1 0 -1.197895 7.387582 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646900 4.215455 4.784679 0.000000 5 N 5.382702 3.401458 5.619263 3.012955 0.000000 6 N 6.202338 4.664812 5.723742 3.113662 1.348688 7 N 7.487700 4.498012 5.767584 4.819450 2.185704 8 N 2.551095 5.225498 7.390486 2.793355 4.523698 9 N 9.328336 12.568150 13.213950 9.002067 10.430060 10 C 7.364651 5.125930 5.781425 4.238086 2.077062 11 C 6.296865 3.287367 5.642217 4.142093 1.342544 12 C 3.966879 2.903665 5.893421 2.414954 1.442483 13 C 3.993454 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752950 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955821 4.301274 17 C 1.711847 6.243688 9.474174 4.990560 5.951918 18 C 2.538372 6.275126 8.760424 4.097129 5.467306 19 C 8.171536 11.458352 12.307599 7.973748 9.425955 20 C 3.975418 7.546997 9.488114 4.770623 6.242812 21 C 4.688142 8.632133 10.857339 6.107839 7.267410 22 C 6.059573 9.846678 11.669041 6.984537 8.201460 23 C 6.748997 10.107726 11.256074 6.766580 8.246201 24 C 6.283995 9.205363 9.943790 5.591600 7.362065 25 C 4.971911 7.896394 8.987912 4.458367 6.311249 26 C 5.204203 2.363694 3.615463 2.349699 2.869736 27 C 6.352234 3.613440 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021673 4.602901 29 C 7.741096 3.611711 2.347469 4.931022 4.929345 30 C 6.834068 2.344118 3.602760 4.781272 4.368004 31 C 5.531432 1.355745 4.055088 3.669419 3.334524 32 H 8.284237 6.171251 6.162981 4.913769 3.115271 33 H 6.208574 2.657363 5.895560 4.683281 2.125866 34 H 4.138292 4.753231 5.717135 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011224 36 H 2.442323 7.132993 10.547713 6.047576 6.851552 37 H 4.410410 8.649698 11.382971 6.625023 7.512735 38 H 6.752955 10.705179 12.721570 8.011342 9.059711 39 H 7.106796 9.642319 9.786822 5.758043 7.679769 40 H 4.915240 7.283056 7.966350 3.581169 5.776413 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889143 43 H 7.270202 2.557605 4.499306 5.745326 5.020155 44 H 3.696794 2.323871 6.411458 3.345485 2.051426 45 H 3.625106 3.890307 6.706608 2.569113 2.057796 46 H 4.223714 4.805383 5.409530 2.567569 5.213884 47 H 3.538264 4.576920 6.401253 3.903425 5.931437 48 H 4.648446 3.724792 4.678698 3.272052 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688254 0.000000 9 N 9.807404 12.012481 7.606789 0.000000 10 C 1.318938 1.355924 6.152423 10.863497 0.000000 11 C 2.201354 1.318697 5.760592 11.720476 2.082982 12 C 2.440382 3.587346 3.289162 9.909913 3.468117 13 C 3.198079 4.419779 2.953779 9.960421 4.223937 14 C 4.643483 5.818234 2.463230 10.008116 5.715031 15 C 5.690867 6.889071 3.133058 10.287458 6.726613 16 C 4.972018 6.463537 1.301552 8.865629 6.189314 17 C 6.464014 8.097582 2.300816 7.744370 7.716434 18 C 5.741376 7.617621 1.376351 6.843714 7.045608 19 C 8.882913 11.095938 6.465033 1.159422 9.993392 20 C 6.221079 8.289313 2.455748 5.377766 7.516403 21 C 7.229907 9.255095 3.729633 4.819519 8.483100 22 C 7.972667 10.080326 4.867821 3.501363 9.181830 23 C 7.831307 10.037010 5.070819 2.586418 9.012310 24 C 6.911200 9.155786 4.228666 3.501534 8.108915 25 C 6.047570 8.245478 2.849233 4.820586 7.316577 26 C 3.620647 4.165661 4.409836 11.310035 4.258081 27 C 4.000021 4.543617 5.167237 11.523931 4.469558 28 C 4.962157 4.962520 6.509935 12.848226 5.123880 29 C 5.549447 5.068092 7.178517 13.908211 5.571915 30 C 5.279162 4.722387 6.658333 13.739683 5.397761 31 C 4.365627 4.258234 5.336282 12.502776 4.761127 32 H 2.094546 2.144705 6.883427 10.892612 1.077444 33 H 3.224353 2.147027 6.088854 12.467533 3.140560 34 H 3.498014 5.418121 1.960797 8.143182 4.745421 35 H 5.063223 5.866525 3.314886 10.914362 6.005706 36 H 7.351636 8.954623 3.340567 7.705719 8.582454 37 H 7.625975 9.512569 4.075953 5.620156 8.859099 38 H 8.842418 10.900127 5.825735 3.483232 10.019431 39 H 7.088655 9.347306 4.861776 3.484066 8.221071 40 H 5.504941 7.690631 2.492033 5.631934 6.768326 41 H 3.954046 4.919492 4.919187 10.748863 4.542408 42 H 6.460783 5.753893 8.246988 14.916043 6.337642 43 H 6.034432 5.190952 7.413506 14.629549 6.056150 44 H 3.283843 3.899637 3.763576 10.633545 4.107116 45 H 2.618754 4.195402 2.695801 8.930730 3.814720 46 H 5.622637 7.074980 2.924579 9.531934 6.711240 47 H 6.651826 7.841352 3.442853 10.486483 7.718125 48 H 5.879552 6.795512 4.132772 11.228130 6.760839 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866894 3.896908 2.549992 1.529058 0.000000 16 C 5.365663 2.892121 2.503784 1.499654 2.477765 17 C 7.054118 4.644538 4.772177 3.903883 4.682897 18 C 6.703048 4.263538 4.238303 3.656494 4.325980 19 C 10.730332 8.835815 8.880961 8.881366 9.192125 20 C 7.544463 5.242680 5.249703 4.912690 5.438169 21 C 8.531558 6.310144 6.508853 6.131031 6.725065 22 C 9.485629 7.381234 7.567788 7.321302 7.829376 23 C 9.563997 7.548537 7.584862 7.508279 7.869326 24 C 8.698220 6.686558 6.541148 6.558200 6.809122 25 C 7.652421 5.486399 5.286963 5.200038 5.508925 26 C 3.289889 2.527690 1.516852 2.516200 3.004240 27 C 4.023265 3.635920 2.525856 3.555029 3.567908 28 C 4.603729 4.771059 3.793516 4.696174 4.572020 29 C 4.615155 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702391 31 C 3.266115 3.081879 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118830 6.635762 7.563467 33 H 1.077242 2.824330 3.702729 4.709139 5.898392 34 H 4.705306 2.636691 1.919509 2.479205 3.009011 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918677 5.584717 5.821914 4.936883 5.688578 37 H 8.707975 6.489841 6.815577 6.306849 7.009022 38 H 10.312033 8.254085 8.534789 8.253635 8.805207 39 H 9.001483 7.130664 6.869678 7.025291 7.144948 40 H 7.109793 4.979539 4.552083 4.566371 4.737728 41 H 4.532041 3.894882 2.722456 3.780313 3.654164 42 H 5.438539 6.153183 5.413634 6.115879 6.037336 43 H 4.437171 5.042143 4.676266 5.095442 5.453626 44 H 2.639066 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846547 4.213215 46 H 6.183939 4.175126 2.772160 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818476 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257943 6.734673 27 C 4.828071 7.187822 6.530109 10.533952 7.362844 28 C 6.071541 8.466843 7.874732 11.876799 8.739047 29 C 6.522948 8.911684 8.507784 12.898494 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047037 31 C 4.500166 6.782136 6.560226 11.426207 7.714654 32 H 7.059452 8.501914 7.733282 10.105406 8.039376 33 H 5.474017 7.182315 7.017438 11.440169 8.010608 34 H 2.469946 4.213728 3.203079 7.088032 3.802408 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580232 2.144417 41 H 4.847867 7.102469 6.268459 9.800984 6.920222 42 H 7.580137 9.971446 9.579790 13.920795 10.586201 43 H 6.474692 8.684831 8.601673 13.554862 9.808987 44 H 3.044558 4.662518 4.599558 9.535232 5.743959 45 H 2.631897 3.929972 3.455317 7.854217 4.314597 46 H 2.745155 4.782295 4.140396 8.473110 5.014338 47 H 2.699076 4.526465 4.395804 9.382343 5.560911 48 H 3.427887 5.713592 5.374941 10.150530 6.475026 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053781 8.999348 7.884730 6.674158 27 C 8.706509 9.618789 9.369057 8.138625 7.046377 28 C 10.083500 11.000268 10.732587 9.483808 8.412463 29 C 10.820360 11.833876 11.693963 10.504734 9.356098 30 C 10.279676 11.387051 11.407482 10.316222 9.085437 31 C 8.923706 10.050476 10.126339 9.084725 7.825784 32 H 8.967038 9.530737 9.244689 8.346242 7.705363 33 H 8.978125 10.028440 10.214538 9.380149 8.252402 34 H 5.149005 6.027419 5.843901 4.703085 3.517490 35 H 6.802509 8.064229 8.377822 7.511467 6.139642 36 H 2.909787 4.235110 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286214 9.086840 8.704988 7.418137 6.423307 42 H 11.894915 12.899767 12.734086 11.525448 10.396532 43 H 10.990617 12.148201 12.253389 11.212083 9.951464 44 H 6.708052 7.877735 8.206515 7.445280 6.197457 45 H 5.310724 6.356153 6.568076 5.796486 4.630734 46 H 6.362609 7.338377 7.212614 6.061797 4.842086 47 H 6.749157 7.894667 8.044848 7.085359 5.784771 48 H 7.780640 8.868287 8.852739 7.736765 6.467222 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138035 5.137004 5.711914 6.258435 6.254049 33 H 3.394601 4.308538 4.738286 4.449518 3.558682 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234982 8.256505 9.528797 9.938566 9.113649 37 H 8.326341 9.154232 10.513601 11.135864 10.472989 38 H 10.034453 10.646290 12.028680 12.830232 12.335271 39 H 8.100615 8.172245 9.469100 10.584153 10.535688 40 H 5.845244 6.097176 7.445380 8.444293 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899034 4.197837 5.176410 5.237201 4.263606 45 H 3.443740 4.433332 5.668830 6.124741 5.451743 46 H 3.360043 3.611666 4.716544 5.485217 5.324336 47 H 3.995924 4.610997 5.522543 5.912966 5.448127 48 H 2.664142 3.038842 3.795238 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716728 0.000000 33 H 2.932524 4.152789 0.000000 34 H 4.416178 5.389057 5.246793 0.000000 35 H 2.804369 7.004379 4.399139 3.488491 0.000000 36 H 7.763777 9.349395 8.016277 5.250118 5.199814 37 H 9.098924 9.416127 9.050804 5.696615 6.828912 38 H 10.984144 10.352284 10.832855 7.057462 8.936650 39 H 9.376963 8.350206 9.752572 4.963616 8.038001 40 H 7.066945 7.169708 7.724432 2.690508 5.584986 41 H 3.358331 5.064359 5.007895 3.154417 4.414022 42 H 3.376739 6.941917 5.223297 6.904351 5.947250 43 H 2.129389 6.932696 3.785521 6.532424 4.530593 44 H 2.972100 5.153432 2.541033 3.533785 2.451126 45 H 4.130979 4.682546 3.704989 2.395654 3.255615 46 H 4.353292 7.438526 6.392371 2.552608 3.054035 47 H 4.500944 8.579558 6.691695 3.836883 2.508507 48 H 3.199557 7.594917 5.775283 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175724 8.844697 10.138037 7.347792 5.422102 42 H 10.993772 12.213864 13.900898 11.566150 9.465808 43 H 9.610532 11.099378 13.062749 11.485296 9.182109 44 H 5.522505 6.719719 8.685232 7.982773 5.776855 45 H 4.826563 5.503562 7.206813 6.318150 4.271913 46 H 5.799917 6.801974 8.358389 6.287449 3.971017 47 H 5.429644 6.936458 8.818259 7.500056 5.133443 48 H 6.718185 8.072324 9.856945 7.990569 5.625214 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657836 6.246666 4.715719 0.000000 45 H 4.478372 7.181624 6.118492 1.767061 0.000000 46 H 3.371372 6.436871 6.187920 4.651679 4.332074 47 H 4.720075 6.816394 6.074733 4.766620 4.906488 48 H 3.315712 5.103960 4.705252 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630924286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232399471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000021 -0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1212 314. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000115 0.000005777 0.000002273 2 9 0.000002921 0.000004341 0.000002038 3 9 -0.000002813 -0.000002486 -0.000001290 4 8 -0.000001077 -0.000001375 -0.000000673 5 7 0.000004727 -0.000001427 0.000000121 6 7 0.000004653 -0.000003712 -0.000000883 7 7 0.000007662 -0.000003178 -0.000000304 8 7 -0.000001471 0.000001289 0.000000321 9 7 -0.000003657 -0.000007539 -0.000003353 10 6 0.000006294 -0.000004681 -0.000001164 11 6 0.000006560 -0.000000948 0.000000397 12 6 0.000003189 0.000000598 0.000000605 13 6 0.000000245 0.000000802 0.000000365 14 6 -0.000001150 0.000003212 0.000001096 15 6 -0.000004115 0.000003426 0.000000841 16 6 -0.000000892 0.000003218 0.000001141 17 6 -0.000000251 0.000004106 0.000001572 18 6 -0.000001130 0.000001758 0.000000544 19 6 -0.000003265 -0.000005926 -0.000002724 20 6 -0.000001631 -0.000000229 -0.000000293 21 6 -0.000000857 -0.000000015 -0.000000090 22 6 -0.000001356 -0.000001889 -0.000000894 23 6 -0.000002696 -0.000004020 -0.000001852 24 6 -0.000003476 -0.000004262 -0.000002045 25 6 -0.000002950 -0.000002371 -0.000001282 26 6 0.000000109 0.000000865 0.000000380 27 6 -0.000001281 -0.000000894 -0.000000522 28 6 -0.000001427 -0.000000737 -0.000000511 29 6 -0.000000083 0.000000992 0.000000401 30 6 0.000001392 0.000002735 0.000001226 31 6 0.000001462 0.000002649 0.000001178 32 1 0.000006644 -0.000006808 -0.000001842 33 1 0.000006908 0.000000902 0.000001146 34 1 -0.000001355 -0.000001198 -0.000000627 35 1 -0.000000126 0.000004826 0.000001857 36 1 0.000000147 0.000004947 0.000001924 37 1 0.000000177 0.000001622 0.000000650 38 1 -0.000000773 -0.000001693 -0.000000760 39 1 -0.000004487 -0.000005912 -0.000002832 40 1 -0.000003561 -0.000002550 -0.000001413 41 1 -0.000002331 -0.000002326 -0.000001166 42 1 -0.000000219 0.000001026 0.000000391 43 1 0.000002432 0.000004191 0.000001917 44 1 0.000004144 0.000002382 0.000001415 45 1 0.000003182 0.000000081 0.000000403 46 1 -0.000005138 0.000001785 0.000000082 47 1 -0.000005080 0.000005110 0.000001379 48 1 -0.000004317 0.000003538 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007662 RMS 0.000002833 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 0.000000021 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= -8.78D-11 DEPred=-2.38D-11 R= 3.69D+00 Trust test= 3.69D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.38092917D-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= 2.22221173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 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3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.678778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902627 8.103298 6.707141 2 9 0 -1.697554 11.031065 3.033308 3 9 0 2.321378 9.169071 -0.073991 4 8 0 1.177219 8.315219 4.492734 5 7 0 1.079580 11.286795 4.980645 6 7 0 2.365582 11.070340 5.324600 7 7 0 2.158133 13.025397 4.211689 8 7 0 -0.480595 7.326327 6.511786 9 7 0 3.577262 4.015130 12.028398 10 6 0 2.968209 12.140247 4.843209 11 6 0 0.976827 12.448663 4.315868 12 6 0 0.046916 10.313862 5.240959 13 6 0 0.063458 9.133616 4.239665 14 6 0 -1.258228 8.319405 4.395992 15 6 0 -1.262753 7.089753 3.487172 16 6 0 -1.428024 7.895499 5.824430 17 6 0 -2.170547 7.374876 8.072381 18 6 0 -0.877247 7.027819 7.795492 19 6 0 2.820839 4.525210 11.312923 20 6 0 0.069067 6.385243 8.712451 21 6 0 -0.209544 6.270300 10.078507 22 6 0 0.686232 5.659423 10.933960 23 6 0 1.889850 5.153187 10.432456 24 6 0 2.181547 5.265144 9.070326 25 6 0 1.275836 5.875764 8.223199 26 6 0 0.192921 9.629568 2.812041 27 6 0 1.221436 9.171285 1.995202 28 6 0 1.317941 9.627569 0.693816 29 6 0 0.424515 10.533173 0.153484 30 6 0 -0.603802 11.000351 0.960230 31 6 0 -0.697589 10.542468 2.259107 32 1 0 4.028973 12.289553 4.958852 33 1 0 0.036863 12.824712 3.947756 34 1 0 0.991239 7.853627 5.328410 35 1 0 -2.085160 8.975309 4.125428 36 1 0 -2.727360 7.232288 8.982127 37 1 0 -1.127897 6.671741 10.482416 38 1 0 0.464220 5.577255 11.987848 39 1 0 3.110968 4.872887 8.683919 40 1 0 1.495140 5.957203 7.169200 41 1 0 1.937583 8.464205 2.381894 42 1 0 0.535070 10.864558 -0.868060 43 1 0 -1.328209 11.713667 0.596306 44 1 0 -0.907549 10.831575 5.209648 45 1 0 0.199244 9.921163 6.243409 46 1 0 -0.412451 6.452174 3.721741 47 1 0 -2.178378 6.518447 3.627682 48 1 0 -1.197893 7.387582 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646897 4.215456 4.784678 0.000000 5 N 5.382696 3.401469 5.619267 3.012948 0.000000 6 N 6.202321 4.664830 5.723772 3.113664 1.348688 7 N 7.487699 4.498030 5.767578 4.819435 2.185705 8 N 2.551095 5.225503 7.390482 2.793354 4.523699 9 N 9.328336 12.568160 13.213938 9.002066 10.430069 10 C 7.364639 5.125951 5.781448 4.238079 2.077062 11 C 6.296868 3.287379 5.642199 4.142077 1.342544 12 C 3.966874 2.903667 5.893422 2.414954 1.442483 13 C 3.993452 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789323 2.437372 3.822640 15 C 3.752953 3.991114 5.463648 2.909706 5.033106 16 C 1.731130 4.206516 7.104321 2.955820 4.301272 17 C 1.711847 6.243692 9.474171 4.990557 5.951913 18 C 2.538372 6.275132 8.760419 4.097126 5.467305 19 C 8.171537 11.458362 12.307588 7.973746 9.425963 20 C 3.975418 7.547005 9.488107 4.770621 6.242814 21 C 4.688143 8.632142 10.857332 6.107836 7.267411 22 C 6.059574 9.846688 11.669033 6.984534 8.201463 23 C 6.748997 10.107735 11.256064 6.766579 8.246207 24 C 6.283995 9.205371 9.943779 5.591599 7.362072 25 C 4.971911 7.896401 8.987903 4.458367 6.311255 26 C 5.204202 2.363694 3.615463 2.349699 2.869741 27 C 6.352233 3.613441 2.343382 2.640544 3.661745 28 C 7.503111 4.066477 1.344111 4.021672 4.602907 29 C 7.741097 3.611711 2.347469 4.931022 4.929355 30 C 6.834069 2.344118 3.602760 4.781272 4.368016 31 C 5.531432 1.355745 4.055088 3.669419 3.334534 32 H 8.284222 6.171274 6.163018 4.913766 3.115271 33 H 6.208587 2.657364 5.895521 4.683261 2.125866 34 H 4.138288 4.753232 5.717133 0.972631 3.451868 35 H 2.844977 2.359893 6.090176 3.348694 4.011227 36 H 2.442323 7.132998 10.547710 6.047573 6.851547 37 H 4.410412 8.649707 11.382966 6.625019 7.512735 38 H 6.752956 10.705190 12.721562 8.011338 9.059714 39 H 7.106795 9.642326 9.786810 5.758044 7.679779 40 H 4.915239 7.283061 7.966341 3.581170 5.776419 41 H 6.501203 4.497481 2.583700 2.248554 3.931500 42 H 8.765043 4.498112 2.587686 5.970729 5.889153 43 H 7.270204 2.557605 4.499306 5.745326 5.020169 44 H 3.696798 2.323868 6.411454 3.345486 2.051427 45 H 3.625091 3.890305 6.706612 2.569115 2.057795 46 H 4.223719 4.805380 5.409523 2.567571 5.213882 47 H 3.538270 4.576919 6.401250 3.903426 5.931437 48 H 4.648448 3.724787 4.678697 3.272057 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850543 6.688253 0.000000 9 N 9.807398 12.012484 7.606789 0.000000 10 C 1.318938 1.355924 6.152416 10.863489 0.000000 11 C 2.201353 1.318697 5.760596 11.720489 2.082982 12 C 2.440382 3.587346 3.289169 9.909928 3.468117 13 C 3.198087 4.419774 2.953781 9.960425 4.223940 14 C 4.643486 5.818235 2.463230 10.008115 5.715033 15 C 5.690873 6.889068 3.133054 10.287448 6.726617 16 C 4.972011 6.463537 1.301552 8.865628 6.189309 17 C 6.463994 8.097580 2.300816 7.744370 7.716419 18 C 5.741361 7.617619 1.376351 6.843714 7.045596 19 C 8.882905 11.095940 6.465033 1.159422 9.993383 20 C 6.221065 8.289313 2.455748 5.377766 7.516391 21 C 7.229889 9.255095 3.729633 4.819519 8.483085 22 C 7.972651 10.080327 4.867821 3.501363 9.181816 23 C 7.831297 10.037012 5.070819 2.586418 9.012300 24 C 6.911197 9.155787 4.228665 3.501534 8.108908 25 C 6.047565 8.245478 2.849232 4.820586 7.316570 26 C 3.620668 4.165661 4.409836 11.310035 4.258096 27 C 4.000047 4.543610 5.167234 11.523926 4.469574 28 C 4.962188 4.962519 6.509933 12.848220 5.123905 29 C 5.549480 5.068100 7.178515 13.908208 5.571947 30 C 5.279192 4.722403 6.658334 13.739685 5.397792 31 C 4.365652 4.258246 5.336284 12.502781 4.761151 32 H 2.094545 2.144705 6.883416 10.892593 1.077444 33 H 3.224353 2.147027 6.088862 12.467554 3.140560 34 H 3.498011 5.418110 1.960795 8.143181 4.745413 35 H 5.063227 5.866531 3.314886 10.914363 6.005712 36 H 7.351613 8.954621 3.340567 7.705720 8.582436 37 H 7.625952 9.512569 4.075953 5.620156 8.859080 38 H 8.842400 10.900129 5.825735 3.483232 10.019415 39 H 7.088657 9.347307 4.861775 3.484065 8.221068 40 H 5.504943 7.690631 2.492032 5.631934 6.768323 41 H 3.954067 4.919478 4.919182 10.748853 4.542416 42 H 6.460818 5.753904 8.246986 14.916039 6.337677 43 H 6.034462 5.190974 7.413508 14.629553 6.056184 44 H 3.283841 3.899639 3.763591 10.633569 4.107116 45 H 2.618748 4.195403 2.695808 8.930751 3.814716 46 H 5.622641 7.074971 2.924575 9.531922 6.711239 47 H 6.651830 7.841351 3.442846 10.486468 7.718128 48 H 5.879565 6.795510 4.132770 11.228121 6.760849 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439417 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866888 3.896907 2.549992 1.529058 0.000000 16 C 5.365666 2.892121 2.503784 1.499654 2.477765 17 C 7.054124 4.644538 4.772176 3.903883 4.682898 18 C 6.703054 4.263543 4.238304 3.656494 4.325977 19 C 10.730344 8.835830 8.880965 8.881365 9.192115 20 C 7.544471 5.242690 5.249705 4.912689 5.438163 21 C 8.531568 6.310153 6.508854 6.131032 6.725061 22 C 9.485640 7.381246 7.567790 7.321302 7.829370 23 C 9.564008 7.548550 7.584865 7.508278 7.869318 24 C 8.698228 6.686573 6.541152 6.558199 6.809113 25 C 7.652428 5.486412 5.286965 5.200037 5.508916 26 C 3.289879 2.527691 1.516852 2.516199 3.004238 27 C 4.023249 3.635921 2.525856 3.555028 3.567905 28 C 4.603715 4.771060 3.793516 4.696174 4.572016 29 C 4.615148 5.106181 4.334281 5.072599 5.081091 30 C 3.981997 4.383988 3.832053 4.406836 4.702386 31 C 3.266116 3.081881 2.546893 3.134103 3.707937 32 H 3.123194 4.454179 5.118835 6.635765 7.563473 33 H 1.077242 2.824330 3.702716 4.709136 5.898381 34 H 4.705296 2.636693 1.919509 2.479204 3.009010 35 H 4.634244 2.753522 2.157468 1.089601 2.153845 36 H 7.918684 5.584716 5.821913 4.936883 5.688579 37 H 8.707986 6.489847 6.815578 6.306850 7.009020 38 H 10.312046 8.254096 8.534791 8.253635 8.805202 39 H 9.001490 7.130680 6.869682 7.025289 7.144936 40 H 7.109797 4.979553 4.552086 4.566368 4.737718 41 H 4.532021 3.894882 2.722456 3.780313 3.654163 42 H 5.438534 6.153184 5.413634 6.115878 6.037331 43 H 4.437178 5.042145 4.676266 5.095442 5.453621 44 H 2.639070 1.086283 2.183298 2.663834 4.134529 45 H 3.272356 1.087347 2.157234 2.846542 4.213213 46 H 6.183928 4.175126 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818469 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734673 27 C 4.828070 7.187819 6.530106 10.533947 7.362841 28 C 6.071540 8.466841 7.874729 11.876793 8.739043 29 C 6.522948 8.911684 8.507784 12.898491 9.517751 30 C 5.829227 8.135199 7.910538 12.682030 9.047039 31 C 4.500167 6.782138 6.560228 11.426212 7.714657 32 H 7.059444 8.501892 7.733264 10.105386 8.039356 33 H 5.474023 7.182332 7.017452 11.440189 8.010625 34 H 2.469944 4.213724 3.203075 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718417 2.721981 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876082 4.619404 2.667717 3.397234 40 H 3.756366 4.032716 2.677065 4.580232 2.144417 41 H 4.847865 7.102465 6.268454 9.800975 6.920216 42 H 7.580137 9.971446 9.579789 13.920791 10.586199 43 H 6.474693 8.684834 8.601676 13.554866 9.808991 44 H 3.044567 4.662528 4.599573 9.535255 5.743977 45 H 2.631892 3.929965 3.455320 7.854237 4.314608 46 H 2.745156 4.782296 4.140393 8.473099 5.014333 47 H 2.699075 4.526465 4.395799 9.382329 5.560902 48 H 3.427887 5.713593 5.374939 10.150521 6.475022 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999349 7.884730 6.674158 27 C 8.706505 9.618785 9.369053 8.138620 7.046373 28 C 10.083496 11.000263 10.732581 9.483802 8.412457 29 C 10.820360 11.833875 11.693961 10.504731 9.356095 30 C 10.279679 11.387054 11.407485 10.316222 9.085437 31 C 8.923711 10.050480 10.126343 9.084728 7.825786 32 H 8.967012 9.530711 9.244669 8.346228 7.705349 33 H 8.978147 10.028463 10.214557 9.380163 8.252414 34 H 5.149002 6.027416 5.843899 4.703086 3.517491 35 H 6.802511 8.064231 8.377823 7.511466 6.139642 36 H 2.909788 4.235111 5.267328 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286207 9.086832 8.704979 7.418129 6.423300 42 H 11.894914 12.899766 12.734082 11.525443 10.396528 43 H 10.990623 12.148207 12.253394 11.212086 9.951466 44 H 6.708072 7.877756 8.206537 7.445301 6.197477 45 H 5.310732 6.356166 6.568094 5.796507 4.630752 46 H 6.362604 7.338370 7.212604 6.061785 4.842075 47 H 6.749150 7.894658 8.044835 7.085344 5.784758 48 H 7.780637 8.868282 8.852731 7.736757 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138056 5.137030 5.711951 6.258478 6.254089 33 H 3.394576 4.308504 4.738250 4.449486 3.558659 34 H 3.181728 3.591586 4.973236 5.854998 5.614894 35 H 2.709740 3.938254 4.876730 4.949924 4.039022 36 H 7.234982 8.256503 9.528796 9.938566 9.113651 37 H 8.326341 9.154229 10.513598 11.135865 10.472993 38 H 10.034454 10.646286 12.028676 12.830232 12.335275 39 H 8.100615 8.172239 9.469092 10.584148 10.535688 40 H 5.845243 6.097171 7.445374 8.444288 8.269838 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197834 5.176406 5.237197 4.263602 45 H 3.443742 4.433335 5.668833 6.124744 5.451744 46 H 3.360038 3.611660 4.716537 5.485209 5.324329 47 H 3.995923 4.610995 5.522541 5.912962 5.448124 48 H 2.664140 3.038842 3.795236 4.214876 3.949846 31 32 33 34 35 31 C 0.000000 32 H 5.716757 0.000000 33 H 2.932506 4.152789 0.000000 34 H 4.416178 5.389048 5.246782 0.000000 35 H 2.804370 7.004386 4.399142 3.488490 0.000000 36 H 7.763779 9.349370 8.016297 5.250113 5.199815 37 H 9.098929 9.416098 9.050829 5.696611 6.828915 38 H 10.984149 10.352255 10.832882 7.057459 8.936652 39 H 9.376965 8.350197 9.752583 4.963618 8.038000 40 H 7.066946 7.169700 7.724438 2.690510 5.584985 41 H 3.358331 5.064376 5.007861 3.154415 4.414023 42 H 3.376739 6.941964 5.223265 6.904349 5.947251 43 H 2.129389 6.932738 3.785507 6.532424 4.530594 44 H 2.972096 5.153431 2.541039 3.533790 2.451127 45 H 4.130979 4.682541 3.704995 2.395659 3.255608 46 H 4.353287 7.438527 6.392355 2.552607 3.054035 47 H 4.500942 8.579562 6.691690 3.836881 2.508508 48 H 3.199552 7.594931 5.775266 3.652355 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175720 8.844691 10.138029 7.347783 5.422095 42 H 10.993772 12.213865 13.900898 11.566144 9.465802 43 H 9.610535 11.099384 13.062756 11.485298 9.182108 44 H 5.522516 6.719737 8.685253 7.982794 5.776873 45 H 4.826555 5.503565 7.206824 6.318173 4.271933 46 H 5.799918 6.801971 8.358383 6.287436 3.971004 47 H 5.429644 6.936454 8.818251 7.500039 5.133428 48 H 6.718186 8.072322 9.856940 7.990558 5.625204 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371367 6.436862 6.187913 4.651682 4.332074 47 H 4.720074 6.816390 6.074729 4.766623 4.906484 48 H 3.315715 5.103955 4.705244 4.427657 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628050727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229525979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000013 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1364 31. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000121 0.000005780 0.000002239 2 9 0.000002924 0.000004361 0.000002037 3 9 -0.000002811 -0.000002484 -0.000001307 4 8 -0.000001121 -0.000001347 -0.000000649 5 7 0.000004930 -0.000001179 0.000000033 6 7 0.000004812 -0.000003844 -0.000000965 7 7 0.000007386 -0.000003144 -0.000000256 8 7 -0.000001497 0.000001293 0.000000334 9 7 -0.000003635 -0.000007535 -0.000003320 10 6 0.000006304 -0.000004898 -0.000001081 11 6 0.000006438 -0.000000805 0.000000383 12 6 0.000003094 0.000000506 0.000000586 13 6 0.000000341 0.000000740 0.000000341 14 6 -0.000001176 0.000003219 0.000001143 15 6 -0.000004114 0.000003439 0.000000869 16 6 -0.000000920 0.000003190 0.000001129 17 6 -0.000000272 0.000004085 0.000001530 18 6 -0.000001091 0.000001755 0.000000564 19 6 -0.000003400 -0.000005852 -0.000002859 20 6 -0.000001642 -0.000000223 -0.000000277 21 6 -0.000000863 -0.000000024 -0.000000076 22 6 -0.000001273 -0.000001916 -0.000000943 23 6 -0.000002635 -0.000004047 -0.000001832 24 6 -0.000003505 -0.000004268 -0.000001949 25 6 -0.000002882 -0.000002407 -0.000001261 26 6 0.000000175 0.000000859 0.000000348 27 6 -0.000001261 -0.000000910 -0.000000543 28 6 -0.000001413 -0.000000796 -0.000000397 29 6 -0.000000073 0.000001017 0.000000357 30 6 0.000001398 0.000002765 0.000001182 31 6 0.000001401 0.000002675 0.000001224 32 1 0.000006702 -0.000006795 -0.000001863 33 1 0.000006966 0.000000874 0.000001210 34 1 -0.000001339 -0.000001189 -0.000000629 35 1 -0.000000141 0.000004834 0.000001854 36 1 0.000000143 0.000004950 0.000001952 37 1 0.000000171 0.000001627 0.000000653 38 1 -0.000000787 -0.000001683 -0.000000758 39 1 -0.000004508 -0.000005892 -0.000002836 40 1 -0.000003560 -0.000002548 -0.000001418 41 1 -0.000002372 -0.000002300 -0.000001188 42 1 -0.000000219 0.000001038 0.000000378 43 1 0.000002432 0.000004199 0.000001928 44 1 0.000004112 0.000002366 0.000001395 45 1 0.000003200 0.000000089 0.000000433 46 1 -0.000005139 0.000001784 0.000000082 47 1 -0.000005081 0.000005101 0.000001371 48 1 -0.000004316 0.000003537 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007535 RMS 0.000002833 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 0.000000043 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= 5.32D-11 DEPred=-3.68D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.86258259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.151004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103273 6.707126 2 9 0 -1.697534 11.031076 3.033335 3 9 0 2.321368 9.169085 -0.074005 4 8 0 1.177220 8.315186 4.492716 5 7 0 1.079593 11.286777 4.980638 6 7 0 2.365611 11.070308 5.324523 7 7 0 2.158110 13.025407 4.211697 8 7 0 -0.480597 7.326319 6.511782 9 7 0 3.577259 4.015175 12.028428 10 6 0 2.968215 12.140232 4.843144 11 6 0 0.976808 12.448670 4.315911 12 6 0 0.046940 10.313835 5.240966 13 6 0 0.063466 9.133598 4.239661 14 6 0 -1.258227 8.319397 4.395986 15 6 0 -1.262764 7.089749 3.487160 16 6 0 -1.428026 7.895486 5.824423 17 6 0 -2.170557 7.374855 8.072369 18 6 0 -0.877253 7.027807 7.795487 19 6 0 2.820836 4.525244 11.312947 20 6 0 0.069062 6.385241 8.712452 21 6 0 -0.209557 6.270298 10.078506 22 6 0 0.686219 5.659433 10.933967 23 6 0 1.889846 5.153208 10.432472 24 6 0 2.181551 5.265166 9.070344 25 6 0 1.275840 5.875774 8.223210 26 6 0 0.192926 9.629564 2.812042 27 6 0 1.221435 9.171282 1.995193 28 6 0 1.317938 9.627582 0.693812 29 6 0 0.424519 10.533202 0.153496 30 6 0 -0.603790 11.000380 0.960252 31 6 0 -0.697577 10.542481 2.259124 32 1 0 4.028986 12.289532 4.958740 33 1 0 0.036827 12.824733 3.947858 34 1 0 0.991242 7.853597 5.328395 35 1 0 -2.085154 8.975309 4.125427 36 1 0 -2.727373 7.232263 8.982113 37 1 0 -1.127918 6.671729 10.482409 38 1 0 0.464201 5.577264 11.987853 39 1 0 3.110979 4.872918 8.683944 40 1 0 1.495150 5.957213 7.169212 41 1 0 1.937576 8.464191 2.381873 42 1 0 0.535074 10.864599 -0.868044 43 1 0 -1.328192 11.713707 0.596340 44 1 0 -0.907528 10.831544 5.209678 45 1 0 0.199288 9.921127 6.243410 46 1 0 -0.412469 6.452160 3.721727 47 1 0 -2.178396 6.518453 3.627665 48 1 0 -1.197898 7.387583 2.442191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646905 4.215455 4.784680 0.000000 5 N 5.382712 3.401442 5.619257 3.012964 0.000000 6 N 6.202362 4.664787 5.723697 3.113659 1.348688 7 N 7.487703 4.497987 5.767592 4.819470 2.185704 8 N 2.551095 5.225491 7.390493 2.793356 4.523695 9 N 9.328335 12.568135 13.213967 9.002069 10.430047 10 C 7.364669 5.125901 5.781391 4.238094 2.077062 11 C 6.296861 3.287351 5.642241 4.142115 1.342544 12 C 3.966888 2.903663 5.893420 2.414955 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789326 2.437370 3.822638 15 C 3.752944 3.991120 5.463656 2.909701 5.033106 16 C 1.731130 4.206510 7.104326 2.955823 4.301276 17 C 1.711847 6.243682 9.474179 4.990566 5.951925 18 C 2.538372 6.275119 8.760431 4.097132 5.467307 19 C 8.171536 11.458337 12.307615 7.973749 9.425942 20 C 3.975418 7.546987 9.488124 4.770626 6.242809 21 C 4.688141 8.632121 10.857349 6.107845 7.267409 22 C 6.059572 9.846665 11.669053 6.984541 8.201455 23 C 6.748997 10.107712 11.256088 6.766582 8.246191 24 C 6.283996 9.205352 9.943805 5.591599 7.362052 25 C 4.971912 7.896384 8.987925 4.458367 6.311238 26 C 5.204204 2.363694 3.615463 2.349700 2.869729 27 C 6.352236 3.613441 2.343382 2.640545 3.661738 28 C 7.503112 4.066477 1.344111 4.021673 4.602892 29 C 7.741096 3.611712 2.347469 4.931022 4.929330 30 C 6.834067 2.344119 3.602760 4.781272 4.367987 31 C 5.531431 1.355745 4.055088 3.669419 3.334509 32 H 8.284261 6.171218 6.162927 4.913774 3.115271 33 H 6.208557 2.657361 5.895615 4.683309 2.125866 34 H 4.138299 4.753229 5.717138 0.972631 3.451878 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132987 10.547717 6.047582 6.851560 37 H 4.410408 8.649686 11.382980 6.625030 7.512739 38 H 6.752954 10.705165 12.721582 8.011347 9.059707 39 H 7.106797 9.642307 9.786838 5.758040 7.679752 40 H 4.915242 7.283048 7.966363 3.581165 5.776399 41 H 6.501209 4.497481 2.583701 2.248556 3.931502 42 H 8.765042 4.498112 2.587686 5.970729 5.889128 43 H 7.270200 2.557605 4.499306 5.745326 5.020136 44 H 3.696791 2.323874 6.411463 3.345484 2.051426 45 H 3.625128 3.890309 6.706603 2.569109 2.057797 46 H 4.223707 4.805387 5.409541 2.567567 5.213888 47 H 3.538256 4.576922 6.401256 3.903424 5.931436 48 H 4.648441 3.724799 4.678700 3.272046 5.180192 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850560 6.688256 0.000000 9 N 9.807412 12.012474 7.606790 0.000000 10 C 1.318938 1.355924 6.152432 10.863507 0.000000 11 C 2.201354 1.318697 5.760587 11.720457 2.082982 12 C 2.440383 3.587347 3.289152 9.909889 3.468117 13 C 3.198069 4.419784 2.953777 9.960416 4.223933 14 C 4.643479 5.818234 2.463231 10.008118 5.715028 15 C 5.690857 6.889076 3.133064 10.287472 6.726608 16 C 4.972029 6.463539 1.301551 8.865629 6.189322 17 C 6.464043 8.097585 2.300816 7.744369 7.716456 18 C 5.741397 7.617623 1.376351 6.843714 7.045626 19 C 8.882922 11.095933 6.465034 1.159422 9.993403 20 C 6.221097 8.289313 2.455748 5.377765 7.516419 21 C 7.229934 9.255096 3.729633 4.819518 8.483124 22 C 7.972690 10.080325 4.867822 3.501363 9.181851 23 C 7.831319 10.037007 5.070820 2.586418 9.012323 24 C 6.911203 9.155782 4.228667 3.501534 8.108921 25 C 6.047575 8.245476 2.849234 4.820586 7.316585 26 C 3.620617 4.165661 4.409835 11.310033 4.258058 27 C 3.999985 4.543625 5.167241 11.523938 4.469534 28 C 4.962112 4.962521 6.509939 12.848236 5.123844 29 C 5.549400 5.068079 7.178519 13.908215 5.571870 30 C 5.279119 4.722364 6.658332 13.739679 5.397716 31 C 4.365592 4.258217 5.336279 12.502769 4.761093 32 H 2.094546 2.144705 6.883441 10.892637 1.077444 33 H 3.224353 2.147027 6.088842 12.467502 3.140560 34 H 3.498018 5.418137 1.960800 8.143182 4.745432 35 H 5.063216 5.866517 3.314885 10.914361 6.005697 36 H 7.351669 8.954626 3.340567 7.705718 8.582480 37 H 7.626009 9.512571 4.075952 5.620156 8.859127 38 H 8.842446 10.900126 5.825735 3.483232 10.019456 39 H 7.088647 9.347301 4.861778 3.484066 8.221069 40 H 5.504935 7.690628 2.492035 5.631934 6.768326 41 H 3.954017 4.919511 4.919193 10.748875 4.542395 42 H 6.460733 5.753878 8.246990 14.916048 6.337593 43 H 6.034389 5.190921 7.413504 14.629541 6.056102 44 H 3.283845 3.899633 3.763555 10.633511 4.107116 45 H 2.618764 4.195401 2.695792 8.930699 3.814725 46 H 5.622630 7.074993 2.924586 9.531952 6.711242 47 H 6.651820 7.841353 3.442862 10.486505 7.718121 48 H 5.879532 6.795513 4.132777 11.228143 6.760825 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439435 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866902 3.896908 2.549992 1.529058 0.000000 16 C 5.365661 2.892119 2.503785 1.499654 2.477765 17 C 7.054112 4.644539 4.772179 3.903882 4.682896 18 C 6.703040 4.263530 4.238302 3.656495 4.325984 19 C 10.730314 8.835793 8.880956 8.881368 9.192138 20 C 7.544452 5.242667 5.249701 4.912691 5.438177 21 C 8.531545 6.310133 6.508851 6.131032 6.725071 22 C 9.485613 7.381219 7.567785 7.321303 7.829385 23 C 9.563981 7.548517 7.584858 7.508281 7.869339 24 C 8.698206 6.686536 6.541143 6.558203 6.809138 25 C 7.652409 5.486379 5.286958 5.200041 5.508939 26 C 3.289902 2.527689 1.516852 2.516200 3.004243 27 C 4.023288 3.635919 2.525856 3.555030 3.567911 28 C 4.603749 4.771057 3.793516 4.696176 4.572025 29 C 4.615164 5.106177 4.334281 5.072601 5.081103 30 C 3.981994 4.383983 3.832053 4.406838 4.702398 31 C 3.266113 3.081877 2.546893 3.134104 3.707946 32 H 3.123195 4.454180 5.118822 6.635758 7.563458 33 H 1.077242 2.824330 3.702748 4.709144 5.898408 34 H 4.705319 2.636687 1.919508 2.479207 3.009012 35 H 4.634234 2.753526 2.157469 1.089601 2.153844 36 H 7.918668 5.584718 5.821916 4.936883 5.688576 37 H 8.707963 6.489834 6.815577 6.306848 7.009025 38 H 10.312017 8.254071 8.534786 8.253635 8.805214 39 H 9.001468 7.130639 6.869671 7.025295 7.144965 40 H 7.109783 4.979518 4.552077 4.566375 4.737745 41 H 4.532070 3.894882 2.722456 3.780314 3.654165 42 H 5.438547 6.153180 5.413634 6.115880 6.037343 43 H 4.437161 5.042140 4.676266 5.095443 5.453633 44 H 2.639060 1.086283 2.183297 2.663826 4.134524 45 H 3.272349 1.087347 2.157234 2.846553 4.213218 46 H 6.183953 4.175126 2.772161 2.157894 1.088367 47 H 6.752515 4.686127 3.498494 2.163429 1.088348 48 H 5.818485 4.236238 2.805442 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257942 6.734672 27 C 4.828074 7.187825 6.530113 10.533959 7.362850 28 C 6.071543 8.466846 7.874736 11.876808 8.739053 29 C 6.522950 8.911685 8.507786 12.898497 9.517755 30 C 5.829227 8.135195 7.910534 12.682024 9.047035 31 C 4.500165 6.782134 6.560223 11.426201 7.714649 32 H 7.059463 8.501945 7.733309 10.105432 8.039404 33 H 5.474008 7.182292 7.017417 11.440138 8.010584 34 H 2.469950 4.213735 3.203084 7.088033 3.802411 35 H 2.117645 4.259941 4.326792 9.774060 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667578 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756370 4.032717 2.677067 4.580231 2.144418 41 H 4.847870 7.102475 6.268466 9.800996 6.920232 42 H 7.580139 9.971446 9.579792 13.920800 10.586204 43 H 6.474691 8.684827 8.601669 13.554855 9.808983 44 H 3.044546 4.662504 4.599537 9.535198 5.743933 45 H 2.631904 3.929982 3.455312 7.854188 4.314582 46 H 2.745155 4.782292 4.140400 8.473127 5.014348 47 H 2.699078 4.526464 4.395811 9.382364 5.560923 48 H 3.427888 5.713591 5.374944 10.150542 6.475033 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398741 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999347 7.884729 6.674157 27 C 8.706515 9.618795 9.369064 8.138632 7.046384 28 C 10.083505 11.000275 10.732595 9.483817 8.412470 29 C 10.820362 11.833878 11.693967 10.504739 9.356102 30 C 10.279672 11.387046 11.407479 10.316220 9.085436 31 C 8.923701 10.050470 10.126333 9.084721 7.825780 32 H 8.967075 9.530774 9.244717 8.346259 7.705379 33 H 8.978094 10.028408 10.214509 9.380127 8.252383 34 H 5.149011 6.027424 5.843902 4.703084 3.517489 35 H 6.802507 8.064227 8.377822 7.511467 6.139643 36 H 2.909786 4.235109 5.267326 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286224 9.086851 8.705000 7.418149 6.423317 42 H 11.894917 12.899770 12.734090 11.525455 10.396538 43 H 10.990610 12.148194 12.253383 11.212079 9.951461 44 H 6.708026 7.877706 8.206484 7.445248 6.197429 45 H 5.310713 6.356136 6.568050 5.796456 4.630707 46 H 6.362616 7.338387 7.212629 6.061815 4.842102 47 H 6.749167 7.894681 8.044867 7.085381 5.784791 48 H 7.780646 8.868295 8.852750 7.736779 6.467234 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138005 5.136968 5.711862 6.258374 6.253993 33 H 3.394636 4.308585 4.738337 4.449562 3.558714 34 H 3.181729 3.591590 4.973239 5.855001 5.614894 35 H 2.709738 3.938252 4.876728 4.949921 4.039020 36 H 7.234983 8.256508 9.528800 9.938566 9.113647 37 H 8.326340 9.154237 10.513605 11.135864 10.472984 38 H 10.034452 10.646296 12.028686 12.830233 12.335265 39 H 8.100614 8.172252 9.469109 10.584159 10.535688 40 H 5.845244 6.097182 7.445388 8.444299 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899038 4.197841 5.176415 5.237207 4.263612 45 H 3.443739 4.433328 5.668825 6.124738 5.451741 46 H 3.360049 3.611674 4.716554 5.485228 5.324345 47 H 3.995925 4.610999 5.522547 5.912970 5.448132 48 H 2.664143 3.038842 3.795242 4.214888 3.949862 31 32 33 34 35 31 C 0.000000 32 H 5.716687 0.000000 33 H 2.932550 4.152789 0.000000 34 H 4.416178 5.389068 5.246807 0.000000 35 H 2.804368 7.004369 4.399136 3.488493 0.000000 36 H 7.763774 9.349433 8.016249 5.250125 5.199813 37 H 9.098919 9.416171 9.050770 5.696623 6.828909 38 H 10.984137 10.352326 10.832819 7.057468 8.936647 39 H 9.376959 8.350213 9.752553 4.963612 8.038003 40 H 7.066943 7.169712 7.724420 2.690502 5.584989 41 H 3.358331 5.064334 5.007943 3.154419 4.414020 42 H 3.376739 6.941849 5.223341 6.904352 5.947248 43 H 2.129389 6.932637 3.785541 6.532424 4.530593 44 H 2.972105 5.153433 2.541024 3.533779 2.451124 45 H 4.130978 4.682553 3.704981 2.395646 3.255626 46 H 4.353300 7.438524 6.392394 2.552609 3.054035 47 H 4.500947 8.579551 6.691704 3.836886 2.508506 48 H 3.199564 7.594896 5.775308 3.652352 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465971 0.000000 41 H 8.175730 8.844707 10.138048 7.347803 5.422111 42 H 10.993772 12.213864 13.900900 11.566158 9.465815 43 H 9.610527 11.099369 13.062739 11.485294 9.182109 44 H 5.522492 6.719696 8.685203 7.982741 5.776827 45 H 4.826576 5.503560 7.206799 6.318114 4.271882 46 H 5.799913 6.801977 8.358399 6.287471 3.971037 47 H 5.429642 6.936462 8.818271 7.500082 5.133467 48 H 6.718184 8.072326 9.856951 7.990585 5.625228 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657839 6.246671 4.715724 0.000000 45 H 4.478367 7.181620 6.118491 1.767061 0.000000 46 H 3.371378 6.436883 6.187930 4.651676 4.332074 47 H 4.720076 6.816399 6.074738 4.766615 4.906495 48 H 3.315708 5.103968 4.705262 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389045 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6635082429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6236557517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000031 -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3379 1021. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000141 0.000005764 0.000002283 2 9 0.000002945 0.000004301 0.000002031 3 9 -0.000002820 -0.000002488 -0.000001281 4 8 -0.000001039 -0.000001389 -0.000000697 5 7 0.000004653 -0.000001374 0.000000110 6 7 0.000004468 -0.000003695 -0.000000836 7 7 0.000007653 -0.000003115 -0.000000435 8 7 -0.000001392 0.000001294 0.000000277 9 7 -0.000003632 -0.000007570 -0.000003337 10 6 0.000006335 -0.000004643 -0.000001142 11 6 0.000006613 -0.000001143 0.000000452 12 6 0.000003318 0.000000725 0.000000641 13 6 0.000000091 0.000000828 0.000000329 14 6 -0.000001116 0.000003185 0.000001054 15 6 -0.000004107 0.000003402 0.000000781 16 6 -0.000000938 0.000003309 0.000001152 17 6 -0.000000236 0.000004164 0.000001611 18 6 -0.000001145 0.000001722 0.000000550 19 6 -0.000003252 -0.000005915 -0.000002710 20 6 -0.000001639 -0.000000233 -0.000000306 21 6 -0.000000868 0.000000010 -0.000000086 22 6 -0.000001418 -0.000001878 -0.000000855 23 6 -0.000002658 -0.000004048 -0.000001853 24 6 -0.000003446 -0.000004260 -0.000002083 25 6 -0.000002995 -0.000002360 -0.000001287 26 6 0.000000130 0.000000814 0.000000333 27 6 -0.000001395 -0.000000850 -0.000000423 28 6 -0.000001338 -0.000000779 -0.000000580 29 6 -0.000000134 0.000001004 0.000000432 30 6 0.000001299 0.000002761 0.000001308 31 6 0.000001521 0.000002596 0.000001164 32 1 0.000006673 -0.000006816 -0.000001817 33 1 0.000006950 0.000000919 0.000001145 34 1 -0.000001375 -0.000001217 -0.000000615 35 1 -0.000000083 0.000004808 0.000001861 36 1 0.000000130 0.000004928 0.000001917 37 1 0.000000188 0.000001610 0.000000634 38 1 -0.000000769 -0.000001695 -0.000000767 39 1 -0.000004496 -0.000005919 -0.000002827 40 1 -0.000003571 -0.000002549 -0.000001431 41 1 -0.000002314 -0.000002338 -0.000001157 42 1 -0.000000205 0.000001031 0.000000359 43 1 0.000002450 0.000004185 0.000001902 44 1 0.000004205 0.000002409 0.000001457 45 1 0.000003154 0.000000049 0.000000385 46 1 -0.000005134 0.000001786 0.000000081 47 1 -0.000005087 0.000005125 0.000001395 48 1 -0.000004317 0.000003542 0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007653 RMS 0.000002834 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 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= -8.23D-11 DEPred=-2.15D-11 R= 3.83D+00 Trust test= 3.83D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.77760663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000039 0.000004 NO Predicted change in Energy=-3.069252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902625 8.103303 6.707144 2 9 0 -1.697558 11.031063 3.033303 3 9 0 2.321380 9.169067 -0.073988 4 8 0 1.177219 8.315226 4.492738 5 7 0 1.079578 11.286800 4.980645 6 7 0 2.365577 11.070348 5.324614 7 7 0 2.158137 13.025396 4.211686 8 7 0 -0.480595 7.326329 6.511787 9 7 0 3.577262 4.015120 12.028391 10 6 0 2.968207 12.140251 4.843220 11 6 0 0.976830 12.448663 4.315859 12 6 0 0.046912 10.313868 5.240958 13 6 0 0.063457 9.133620 4.239666 14 6 0 -1.258228 8.319407 4.395993 15 6 0 -1.262750 7.089753 3.487175 16 6 0 -1.428024 7.895503 5.824432 17 6 0 -2.170545 7.374881 8.072384 18 6 0 -0.877246 7.027821 7.795494 19 6 0 2.820839 4.525202 11.312918 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209542 6.270299 10.078507 22 6 0 0.686234 5.659420 10.933959 23 6 0 1.889851 5.153182 10.432453 24 6 0 2.181547 5.265140 9.070323 25 6 0 1.275836 5.875763 8.223197 26 6 0 0.192920 9.629568 2.812041 27 6 0 1.221437 9.171285 1.995204 28 6 0 1.317942 9.627566 0.693817 29 6 0 0.424514 10.533166 0.153482 30 6 0 -0.603804 11.000345 0.960225 31 6 0 -0.697592 10.542466 2.259104 32 1 0 4.028971 12.289558 4.958870 33 1 0 0.036869 12.824708 3.947737 34 1 0 0.991238 7.853633 5.328414 35 1 0 -2.085160 8.975309 4.125429 36 1 0 -2.727358 7.232293 8.982130 37 1 0 -1.127894 6.671740 10.482418 38 1 0 0.464223 5.577250 11.987846 39 1 0 3.110966 4.872882 8.683914 40 1 0 1.495138 5.957202 7.169198 41 1 0 1.937584 8.464208 2.381899 42 1 0 0.535070 10.864549 -0.868063 43 1 0 -1.328212 11.713659 0.596299 44 1 0 -0.907553 10.831582 5.209643 45 1 0 0.199236 9.921171 6.243409 46 1 0 -0.412447 6.452177 3.721744 47 1 0 -2.178374 6.518446 3.627686 48 1 0 -1.197892 7.387582 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849853 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382694 3.401474 5.619269 3.012946 0.000000 6 N 6.202314 4.664838 5.723786 3.113665 1.348688 7 N 7.487698 4.498037 5.767575 4.819429 2.185705 8 N 2.551095 5.225505 7.390479 2.793353 4.523700 9 N 9.328336 12.568165 13.213932 9.002065 10.430075 10 C 7.364634 5.125960 5.781458 4.238077 2.077062 11 C 6.296870 3.287383 5.642191 4.142070 1.342544 12 C 3.966872 2.903667 5.893423 2.414954 1.442483 13 C 3.993450 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789322 2.437372 3.822640 15 C 3.752955 3.991112 5.463646 2.909706 5.033106 16 C 1.731130 4.206517 7.104320 2.955819 4.301272 17 C 1.711847 6.243694 9.474169 4.990555 5.951912 18 C 2.538372 6.275135 8.760416 4.097125 5.467306 19 C 8.171536 11.458366 12.307582 7.973745 9.425968 20 C 3.975418 7.547008 9.488103 4.770620 6.242817 21 C 4.688144 8.632147 10.857329 6.107835 7.267414 22 C 6.059574 9.846694 11.669028 6.984533 8.201467 23 C 6.748998 10.107740 11.256059 6.766578 8.246212 24 C 6.283995 9.205375 9.943773 5.591599 7.362078 25 C 4.971911 7.896404 8.987898 4.458367 6.311259 26 C 5.204201 2.363694 3.615463 2.349699 2.869743 27 C 6.352232 3.613440 2.343382 2.640543 3.661746 28 C 7.503110 4.066477 1.344111 4.021672 4.602910 29 C 7.741097 3.611711 2.347469 4.931021 4.929359 30 C 6.834069 2.344118 3.602760 4.781272 4.368021 31 C 5.531432 1.355745 4.055088 3.669419 3.334539 32 H 8.284215 6.171284 6.163034 4.913764 3.115271 33 H 6.208592 2.657365 5.895505 4.683253 2.125865 34 H 4.138285 4.753232 5.717132 0.972631 3.451866 35 H 2.844978 2.359893 6.090176 3.348694 4.011228 36 H 2.442323 7.133000 10.547708 6.047571 6.851545 37 H 4.410412 8.649712 11.382963 6.625018 7.512737 38 H 6.752957 10.705195 12.721558 8.011337 9.059718 39 H 7.106795 9.642329 9.786803 5.758044 7.679784 40 H 4.915238 7.283062 7.966335 3.581171 5.776423 41 H 6.501202 4.497481 2.583701 2.248553 3.931499 42 H 8.765043 4.498112 2.587686 5.970728 5.889158 43 H 7.270204 2.557605 4.499306 5.745326 5.020175 44 H 3.696800 2.323867 6.411452 3.345486 2.051427 45 H 3.625084 3.890305 6.706614 2.569117 2.057794 46 H 4.223721 4.805378 5.409518 2.567571 5.213880 47 H 3.538272 4.576919 6.401248 3.903427 5.931437 48 H 4.648450 3.724784 4.678696 3.272058 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850541 6.688253 0.000000 9 N 9.807398 12.012488 7.606788 0.000000 10 C 1.318938 1.355924 6.152414 10.863489 0.000000 11 C 2.201353 1.318697 5.760598 11.720497 2.082982 12 C 2.440382 3.587346 3.289173 9.909937 3.468117 13 C 3.198090 4.419772 2.953781 9.960426 4.223942 14 C 4.643487 5.818235 2.463229 10.008114 5.715034 15 C 5.690876 6.889067 3.133052 10.287442 6.726618 16 C 4.972008 6.463536 1.301552 8.865628 6.189306 17 C 6.463987 8.097580 2.300816 7.744370 7.716413 18 C 5.741356 7.617620 1.376351 6.843714 7.045592 19 C 8.882904 11.095944 6.465032 1.159422 9.993382 20 C 6.221061 8.289314 2.455748 5.377765 7.516387 21 C 7.229883 9.255098 3.729633 4.819519 8.483081 22 C 7.972646 10.080330 4.867821 3.501363 9.181812 23 C 7.831296 10.037015 5.070819 2.586418 9.012298 24 C 6.911197 9.155789 4.228665 3.501533 8.108908 25 C 6.047565 8.245480 2.849231 4.820586 7.316569 26 C 3.620677 4.165661 4.409836 11.310035 4.258103 27 C 4.000058 4.543607 5.167233 11.523922 4.469582 28 C 4.962201 4.962518 6.509931 12.848216 5.123916 29 C 5.549495 5.068104 7.178514 13.908206 5.571960 30 C 5.279205 4.722409 6.658334 13.739686 5.397805 31 C 4.365662 4.258251 5.336284 12.502782 4.761161 32 H 2.094545 2.144705 6.883412 10.892588 1.077444 33 H 3.224353 2.147027 6.088866 12.467566 3.140560 34 H 3.498010 5.418105 1.960794 8.143181 4.745410 35 H 5.063229 5.866534 3.314886 10.914363 6.005714 36 H 7.351604 8.954622 3.340567 7.705721 8.582430 37 H 7.625945 9.512572 4.075953 5.620156 8.859075 38 H 8.842394 10.900133 5.825735 3.483232 10.019411 39 H 7.088660 9.347310 4.861775 3.484065 8.221069 40 H 5.504945 7.690631 2.492031 5.631934 6.768323 41 H 3.954076 4.919472 4.919180 10.748848 4.542420 42 H 6.460832 5.753908 8.246985 14.916036 6.337691 43 H 6.034475 5.190983 7.413509 14.629556 6.056198 44 H 3.283840 3.899640 3.763598 10.633581 4.107116 45 H 2.618745 4.195403 2.695811 8.930762 3.814715 46 H 5.622642 7.074967 2.924572 9.531915 6.711238 47 H 6.651832 7.841351 3.442843 10.486459 7.718129 48 H 5.879571 6.795509 4.132768 11.228115 6.760853 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439414 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866886 3.896908 2.549992 1.529058 0.000000 16 C 5.365667 2.892122 2.503783 1.499654 2.477765 17 C 7.054128 4.644539 4.772175 3.903883 4.682898 18 C 6.703058 4.263546 4.238304 3.656494 4.325975 19 C 10.730351 8.835838 8.880966 8.881364 9.192110 20 C 7.544476 5.242695 5.249706 4.912689 5.438160 21 C 8.531575 6.310159 6.508855 6.131032 6.725058 22 C 9.485648 7.381252 7.567792 7.321302 7.829367 23 C 9.564015 7.548558 7.584867 7.508277 7.869313 24 C 8.698234 6.686580 6.541153 6.558197 6.809107 25 C 7.652432 5.486419 5.286967 5.200036 5.508911 26 C 3.289875 2.527691 1.516852 2.516199 3.004237 27 C 4.023242 3.635921 2.525855 3.555028 3.567904 28 C 4.603709 4.771061 3.793516 4.696173 4.572014 29 C 4.615145 5.106181 4.334281 5.072598 5.081089 30 C 3.981997 4.383988 3.832053 4.406836 4.702384 31 C 3.266116 3.081881 2.546893 3.134102 3.707935 32 H 3.123194 4.454179 5.118837 6.635767 7.563476 33 H 1.077242 2.824330 3.702710 4.709135 5.898376 34 H 4.705292 2.636694 1.919509 2.479204 3.009009 35 H 4.634246 2.753521 2.157468 1.089601 2.153845 36 H 7.918688 5.584716 5.821912 4.936883 5.688579 37 H 8.707994 6.489851 6.815579 6.306850 7.009019 38 H 10.312055 8.254102 8.534792 8.253635 8.805198 39 H 9.001495 7.130688 6.869683 7.025287 7.144930 40 H 7.109800 4.979559 4.552087 4.566366 4.737712 41 H 4.532012 3.894882 2.722456 3.780312 3.654162 42 H 5.438531 6.153185 5.413634 6.115877 6.037328 43 H 4.437181 5.042146 4.676266 5.095441 5.453618 44 H 2.639072 1.086283 2.183298 2.663836 4.134530 45 H 3.272357 1.087347 2.157234 2.846541 4.213212 46 H 6.183923 4.175127 2.772159 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818465 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496361 3.708415 1.398908 22 C 5.964681 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753457 2.446515 2.417699 25 C 4.140565 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734673 27 C 4.828069 7.187818 6.530105 10.533943 7.362839 28 C 6.071539 8.466840 7.874728 11.876789 8.739041 29 C 6.522947 8.911684 8.507783 12.898489 9.517750 30 C 5.829227 8.135199 7.910538 12.682031 9.047040 31 C 4.500167 6.782139 6.560230 11.426213 7.714658 32 H 7.059441 8.501883 7.733257 10.105381 8.039349 33 H 5.474026 7.182340 7.017460 11.440200 8.010634 34 H 2.469942 4.213722 3.203074 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934318 37 H 4.825402 2.718417 2.721981 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876082 4.619404 2.667717 3.397234 40 H 3.756365 4.032715 2.677065 4.580232 2.144417 41 H 4.847863 7.102463 6.268452 9.800969 6.920212 42 H 7.580136 9.971446 9.579788 13.920788 10.586198 43 H 6.474693 8.684835 8.601677 13.554868 9.808992 44 H 3.044571 4.662534 4.599581 9.535266 5.743987 45 H 2.631890 3.929962 3.455322 7.854247 4.314614 46 H 2.745156 4.782297 4.140392 8.473092 5.014329 47 H 2.699075 4.526464 4.395796 9.382321 5.560897 48 H 3.427887 5.713593 5.374938 10.150516 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053783 8.999349 7.884730 6.674157 27 C 8.706504 9.618782 9.369050 8.138617 7.046370 28 C 10.083494 11.000261 10.732578 9.483798 8.412454 29 C 10.820360 11.833874 11.693959 10.504728 9.356092 30 C 10.279681 11.387056 11.407485 10.316222 9.085437 31 C 8.923713 10.050483 10.126345 9.084729 7.825787 32 H 8.967003 9.530703 9.244663 8.346224 7.705345 33 H 8.978159 10.028476 10.214568 9.380171 8.252421 34 H 5.149000 6.027415 5.843899 4.703086 3.517491 35 H 6.802512 8.064232 8.377823 7.511466 6.139641 36 H 2.909789 4.235112 5.267329 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286203 9.086828 8.704975 7.418124 6.423296 42 H 11.894914 12.899765 12.734080 11.525441 10.396525 43 H 10.990626 12.148210 12.253396 11.212086 9.951466 44 H 6.708082 7.877767 8.206548 7.445311 6.197487 45 H 5.310738 6.356174 6.568103 5.796518 4.630762 46 H 6.362600 7.338365 7.212598 6.061778 4.842069 47 H 6.749146 7.894652 8.044827 7.085336 5.784750 48 H 7.780635 8.868279 8.852727 7.736751 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138064 5.137041 5.711967 6.258496 6.254105 33 H 3.394566 4.308490 4.738234 4.449472 3.558649 34 H 3.181727 3.591585 4.973235 5.854997 5.614893 35 H 2.709740 3.938254 4.876731 4.949924 4.039022 36 H 7.234981 8.256501 9.528795 9.938566 9.113652 37 H 8.326342 9.154227 10.513598 11.135866 10.472996 38 H 10.034455 10.646284 12.028674 12.830232 12.335277 39 H 8.100615 8.172236 9.469088 10.584145 10.535687 40 H 5.845243 6.097168 7.445370 8.444285 8.269836 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197833 5.176405 5.237195 4.263601 45 H 3.443742 4.433336 5.668834 6.124745 5.451745 46 H 3.360036 3.611657 4.716533 5.485205 5.324325 47 H 3.995922 4.610994 5.522539 5.912960 5.448122 48 H 2.664140 3.038842 3.795234 4.214873 3.949843 31 32 33 34 35 31 C 0.000000 32 H 5.716770 0.000000 33 H 2.932498 4.152789 0.000000 34 H 4.416178 5.389045 5.246778 0.000000 35 H 2.804370 7.004389 4.399142 3.488489 0.000000 36 H 7.763780 9.349360 8.016307 5.250111 5.199815 37 H 9.098932 9.416088 9.050842 5.696609 6.828917 38 H 10.984152 10.352246 10.832896 7.057457 8.936653 39 H 9.376965 8.350196 9.752589 4.963619 8.038000 40 H 7.066946 7.169699 7.724442 2.690511 5.584983 41 H 3.358331 5.064384 5.007847 3.154413 4.414023 42 H 3.376739 6.941984 5.223252 6.904349 5.947251 43 H 2.129389 6.932755 3.785500 6.532424 4.530594 44 H 2.972095 5.153430 2.541042 3.533793 2.451128 45 H 4.130980 4.682538 3.704998 2.395662 3.255605 46 H 4.353284 7.438527 6.392348 2.552606 3.054035 47 H 4.500940 8.579563 6.691687 3.836879 2.508508 48 H 3.199550 7.594937 5.775258 3.652355 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175718 8.844688 10.138025 7.347778 5.422091 42 H 10.993772 12.213866 13.900897 11.566140 9.465799 43 H 9.610537 11.099388 13.062759 11.485297 9.182108 44 H 5.522521 6.719746 8.685264 7.982804 5.776881 45 H 4.826553 5.503569 7.206831 6.318185 4.271942 46 H 5.799919 6.801969 8.358379 6.287428 3.970997 47 H 5.429644 6.936451 8.818245 7.500030 5.133419 48 H 6.718186 8.072321 9.856937 7.990552 5.625199 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246660 4.715714 0.000000 45 H 4.478377 7.181628 6.118494 1.767061 0.000000 46 H 3.371364 6.436858 6.187909 4.651683 4.332074 47 H 4.720073 6.816388 6.074728 4.766625 4.906482 48 H 3.315716 5.103952 4.705241 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6626961147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228436422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000038 0.000011 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1370. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1370. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2978 2430. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000108 0.000005801 0.000002209 2 9 0.000002916 0.000004388 0.000002023 3 9 -0.000002792 -0.000002485 -0.000001335 4 8 -0.000001168 -0.000001309 -0.000000571 5 7 0.000005099 -0.000001051 -0.000000012 6 7 0.000004856 -0.000003892 -0.000000978 7 7 0.000007192 -0.000003092 -0.000000255 8 7 -0.000001580 0.000001291 0.000000371 9 7 -0.000003707 -0.000007473 -0.000003383 10 6 0.000006339 -0.000005075 -0.000000993 11 6 0.000006401 -0.000000784 0.000000362 12 6 0.000003109 0.000000423 0.000000584 13 6 0.000000433 0.000000703 0.000000268 14 6 -0.000001198 0.000003278 0.000001202 15 6 -0.000004133 0.000003458 0.000000907 16 6 -0.000000910 0.000003094 0.000001133 17 6 -0.000000281 0.000004045 0.000001507 18 6 -0.000001029 0.000001768 0.000000542 19 6 -0.000003203 -0.000006002 -0.000002673 20 6 -0.000001651 -0.000000210 -0.000000249 21 6 -0.000000866 -0.000000027 -0.000000113 22 6 -0.000001351 -0.000001866 -0.000000952 23 6 -0.000002710 -0.000003996 -0.000001909 24 6 -0.000003517 -0.000004256 -0.000002036 25 6 -0.000002867 -0.000002402 -0.000001267 26 6 0.000000200 0.000000898 0.000000330 27 6 -0.000001240 -0.000000920 -0.000000541 28 6 -0.000001419 -0.000000826 -0.000000308 29 6 -0.000000071 0.000001052 0.000000297 30 6 0.000001397 0.000002770 0.000001180 31 6 0.000001388 0.000002679 0.000001246 32 1 0.000006723 -0.000006768 -0.000001871 33 1 0.000006986 0.000000861 0.000001210 34 1 -0.000001311 -0.000001184 -0.000000639 35 1 -0.000000166 0.000004832 0.000001855 36 1 0.000000152 0.000004963 0.000001971 37 1 0.000000177 0.000001632 0.000000664 38 1 -0.000000782 -0.000001692 -0.000000721 39 1 -0.000004487 -0.000005900 -0.000002834 40 1 -0.000003554 -0.000002552 -0.000001394 41 1 -0.000002392 -0.000002274 -0.000001215 42 1 -0.000000223 0.000001037 0.000000374 43 1 0.000002428 0.000004197 0.000001927 44 1 0.000004025 0.000002348 0.000001370 45 1 0.000003214 0.000000115 0.000000427 46 1 -0.000005139 0.000001779 0.000000083 47 1 -0.000005077 0.000005091 0.000001361 48 1 -0.000004317 0.000003533 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007473 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000061 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= 9.50D-11 DEPred=-3.07D-11 R=-3.10D+00 Trust test=-3.10D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-7.05385489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49165 0.50835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 -0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 -0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 -0.00000 0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 0.00000 2.05905 R26 2.05672 0.00000 -0.00000 0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 -0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 -0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 -0.00000 0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 0.00000 2.12745 A5 2.23735 -0.00000 -0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 -0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 -0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 -0.00000 0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 -0.00000 0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 0.00000 1.88565 A18 1.93280 0.00000 -0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89841 0.00000 -0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 -0.00000 0.00000 1.91355 A22 1.92781 0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 -0.00000 0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 -0.00000 0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 0.00000 1.91610 A31 1.91162 0.00000 -0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 -0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 -0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 -0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 -0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 -0.00000 0.00000 -0.00000 2.15101 A41 2.14625 0.00000 0.00000 -0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 -0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 -0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 -0.00000 0.00000 2.09873 A53 2.07604 -0.00000 -0.00000 0.00000 -0.00000 2.07604 A54 2.08993 0.00000 -0.00000 0.00000 -0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 -0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 0.00000 2.08220 A65 2.09267 0.00000 -0.00000 0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 -0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 0.00000 2.04481 A69 2.08938 0.00000 -0.00000 0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 -0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.485513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902630 8.103288 6.707135 2 9 0 -1.697546 11.031069 3.033319 3 9 0 2.321375 9.169077 -0.073997 4 8 0 1.177220 8.315205 4.492727 5 7 0 1.079585 11.286788 4.980642 6 7 0 2.365594 11.070327 5.324568 7 7 0 2.158123 13.025402 4.211693 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577260 4.015148 12.028410 10 6 0 2.968211 12.140242 4.843182 11 6 0 0.976818 12.448667 4.315886 12 6 0 0.046926 10.313851 5.240962 13 6 0 0.063462 9.133608 4.239663 14 6 0 -1.258227 8.319402 4.395989 15 6 0 -1.262757 7.089751 3.487167 16 6 0 -1.428025 7.895494 5.824427 17 6 0 -2.170551 7.374868 8.072376 18 6 0 -0.877249 7.027814 7.795490 19 6 0 2.820838 4.525224 11.312932 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209549 6.270299 10.078507 22 6 0 0.686227 5.659427 10.933963 23 6 0 1.889848 5.153195 10.432462 24 6 0 2.181549 5.265152 9.070334 25 6 0 1.275838 5.875768 8.223203 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221436 9.171284 1.995198 28 6 0 1.317940 9.627574 0.693814 29 6 0 0.424517 10.533185 0.153489 30 6 0 -0.603797 11.000363 0.960239 31 6 0 -0.697584 10.542473 2.259114 32 1 0 4.028978 12.289545 4.958805 33 1 0 0.036847 12.824721 3.947799 34 1 0 0.991240 7.853615 5.328404 35 1 0 -2.085157 8.975309 4.125428 36 1 0 -2.727366 7.232278 8.982122 37 1 0 -1.127905 6.671737 10.482413 38 1 0 0.464212 5.577260 11.987850 39 1 0 3.110972 4.872898 8.683929 40 1 0 1.495143 5.957206 7.169204 41 1 0 1.937580 8.464199 2.381886 42 1 0 0.535072 10.864575 -0.868053 43 1 0 -1.328202 11.713684 0.596320 44 1 0 -0.907541 10.831562 5.209661 45 1 0 0.199263 9.921148 6.243409 46 1 0 -0.412458 6.452168 3.721735 47 1 0 -2.178385 6.518450 3.627675 48 1 0 -1.197895 7.387582 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646900 4.215455 4.784679 0.000000 5 N 5.382703 3.401458 5.619263 3.012955 0.000000 6 N 6.202338 4.664812 5.723741 3.113662 1.348688 7 N 7.487700 4.498011 5.767584 4.819450 2.185704 8 N 2.551095 5.225498 7.390486 2.793355 4.523698 9 N 9.328335 12.568150 13.213950 9.002067 10.430060 10 C 7.364651 5.125930 5.781424 4.238086 2.077062 11 C 6.296864 3.287367 5.642217 4.142093 1.342544 12 C 3.966879 2.903665 5.893421 2.414954 1.442483 13 C 3.993454 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752950 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955821 4.301274 17 C 1.711847 6.243688 9.474174 4.990560 5.951918 18 C 2.538372 6.275126 8.760424 4.097129 5.467306 19 C 8.171536 11.458351 12.307599 7.973747 9.425954 20 C 3.975418 7.546997 9.488114 4.770623 6.242812 21 C 4.688143 8.632133 10.857339 6.107839 7.267410 22 C 6.059573 9.846679 11.669041 6.984537 8.201460 23 C 6.748997 10.107726 11.256074 6.766580 8.246201 24 C 6.283995 9.205363 9.943790 5.591599 7.362065 25 C 4.971912 7.896394 8.987912 4.458367 6.311249 26 C 5.204203 2.363694 3.615463 2.349699 2.869736 27 C 6.352234 3.613440 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021673 4.602901 29 C 7.741096 3.611712 2.347469 4.931022 4.929345 30 C 6.834068 2.344118 3.602760 4.781272 4.368004 31 C 5.531432 1.355745 4.055088 3.669419 3.334524 32 H 8.284238 6.171250 6.162980 4.913770 3.115271 33 H 6.208574 2.657363 5.895561 4.683281 2.125866 34 H 4.138292 4.753231 5.717135 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011224 36 H 2.442323 7.132993 10.547713 6.047576 6.851552 37 H 4.410410 8.649698 11.382971 6.625023 7.512736 38 H 6.752955 10.705179 12.721570 8.011342 9.059711 39 H 7.106796 9.642318 9.786822 5.758042 7.679769 40 H 4.915240 7.283056 7.966350 3.581169 5.776412 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889142 43 H 7.270202 2.557605 4.499306 5.745326 5.020155 44 H 3.696794 2.323871 6.411458 3.345485 2.051426 45 H 3.625106 3.890307 6.706608 2.569113 2.057796 46 H 4.223714 4.805383 5.409530 2.567569 5.213884 47 H 3.538264 4.576920 6.401253 3.903425 5.931437 48 H 4.648446 3.724792 4.678698 3.272052 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688255 0.000000 9 N 9.807404 12.012480 7.606789 0.000000 10 C 1.318938 1.355924 6.152423 10.863498 0.000000 11 C 2.201354 1.318697 5.760592 11.720476 2.082982 12 C 2.440382 3.587346 3.289162 9.909912 3.468117 13 C 3.198079 4.419779 2.953779 9.960421 4.223937 14 C 4.643483 5.818234 2.463230 10.008116 5.715031 15 C 5.690867 6.889071 3.133058 10.287457 6.726613 16 C 4.972018 6.463538 1.301552 8.865628 6.189314 17 C 6.464014 8.097582 2.300816 7.744369 7.716434 18 C 5.741376 7.617621 1.376351 6.843714 7.045609 19 C 8.882913 11.095937 6.465033 1.159422 9.993392 20 C 6.221079 8.289313 2.455748 5.377765 7.516403 21 C 7.229907 9.255095 3.729633 4.819518 8.483101 22 C 7.972667 10.080326 4.867821 3.501363 9.181831 23 C 7.831307 10.037011 5.070819 2.586418 9.012310 24 C 6.911200 9.155786 4.228666 3.501534 8.108915 25 C 6.047570 8.245478 2.849233 4.820586 7.316577 26 C 3.620647 4.165661 4.409836 11.310034 4.258080 27 C 4.000021 4.543617 5.167237 11.523931 4.469558 28 C 4.962156 4.962520 6.509935 12.848226 5.123880 29 C 5.549447 5.068091 7.178517 13.908211 5.571915 30 C 5.279162 4.722386 6.658333 13.739682 5.397760 31 C 4.365627 4.258234 5.336282 12.502776 4.761126 32 H 2.094546 2.144705 6.883427 10.892612 1.077444 33 H 3.224353 2.147027 6.088854 12.467533 3.140560 34 H 3.498014 5.418122 1.960797 8.143181 4.745422 35 H 5.063223 5.866525 3.314886 10.914362 6.005706 36 H 7.351636 8.954623 3.340567 7.705719 8.582454 37 H 7.625976 9.512570 4.075953 5.620156 8.859100 38 H 8.842419 10.900127 5.825735 3.483232 10.019432 39 H 7.088654 9.347306 4.861776 3.484066 8.221070 40 H 5.504941 7.690631 2.492033 5.631934 6.768326 41 H 3.954046 4.919492 4.919187 10.748862 4.542408 42 H 6.460782 5.753893 8.246988 14.916043 6.337642 43 H 6.034431 5.190952 7.413506 14.629548 6.056150 44 H 3.283843 3.899637 3.763576 10.633545 4.107116 45 H 2.618754 4.195402 2.695801 8.930729 3.814720 46 H 5.622637 7.074980 2.924579 9.531934 6.711240 47 H 6.651826 7.841352 3.442853 10.486483 7.718125 48 H 5.879552 6.795512 4.132772 11.228130 6.760839 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866894 3.896908 2.549992 1.529058 0.000000 16 C 5.365663 2.892121 2.503784 1.499654 2.477765 17 C 7.054118 4.644538 4.772177 3.903883 4.682897 18 C 6.703048 4.263538 4.238303 3.656494 4.325980 19 C 10.730332 8.835814 8.880961 8.881366 9.192124 20 C 7.544463 5.242680 5.249703 4.912690 5.438169 21 C 8.531558 6.310145 6.508853 6.131032 6.725065 22 C 9.485629 7.381234 7.567788 7.321302 7.829376 23 C 9.563997 7.548537 7.584862 7.508279 7.869326 24 C 8.698220 6.686558 6.541148 6.558200 6.809122 25 C 7.652421 5.486399 5.286962 5.200038 5.508925 26 C 3.289889 2.527690 1.516852 2.516200 3.004240 27 C 4.023266 3.635920 2.525856 3.555029 3.567908 28 C 4.603729 4.771059 3.793516 4.696174 4.572020 29 C 4.615155 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702391 31 C 3.266115 3.081879 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118830 6.635762 7.563467 33 H 1.077242 2.824330 3.702729 4.709139 5.898392 34 H 4.705306 2.636691 1.919509 2.479205 3.009011 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918677 5.584717 5.821914 4.936883 5.688578 37 H 8.707976 6.489841 6.815578 6.306849 7.009022 38 H 10.312034 8.254085 8.534789 8.253635 8.805207 39 H 9.001482 7.130664 6.869677 7.025291 7.144948 40 H 7.109792 4.979539 4.552082 4.566371 4.737729 41 H 4.532042 3.894882 2.722456 3.780313 3.654164 42 H 5.438539 6.153183 5.413634 6.115879 6.037336 43 H 4.437171 5.042143 4.676266 5.095442 5.453626 44 H 2.639066 1.086283 2.183297 2.663830 4.134527 45 H 3.272353 1.087347 2.157234 2.846547 4.213215 46 H 6.183939 4.175126 2.772160 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818476 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257943 6.734673 27 C 4.828071 7.187822 6.530109 10.533951 7.362844 28 C 6.071541 8.466843 7.874732 11.876799 8.739047 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682027 9.047037 31 C 4.500166 6.782136 6.560226 11.426207 7.714654 32 H 7.059452 8.501914 7.733283 10.105406 8.039376 33 H 5.474017 7.182315 7.017438 11.440168 8.010608 34 H 2.469946 4.213728 3.203079 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580232 2.144417 41 H 4.847867 7.102469 6.268459 9.800983 6.920222 42 H 7.580137 9.971446 9.579790 13.920794 10.586201 43 H 6.474692 8.684831 8.601673 13.554861 9.808987 44 H 3.044558 4.662517 4.599558 9.535231 5.743959 45 H 2.631897 3.929972 3.455317 7.854216 4.314597 46 H 2.745155 4.782295 4.140396 8.473110 5.014339 47 H 2.699076 4.526465 4.395804 9.382343 5.560911 48 H 3.427887 5.713592 5.374941 10.150530 6.475026 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053781 8.999348 7.884730 6.674158 27 C 8.706509 9.618789 9.369057 8.138625 7.046377 28 C 10.083500 11.000268 10.732587 9.483808 8.412462 29 C 10.820360 11.833876 11.693963 10.504734 9.356098 30 C 10.279676 11.387051 11.407482 10.316222 9.085436 31 C 8.923707 10.050476 10.126339 9.084725 7.825784 32 H 8.967038 9.530737 9.244690 8.346242 7.705363 33 H 8.978125 10.028440 10.214538 9.380148 8.252401 34 H 5.149005 6.027419 5.843901 4.703085 3.517490 35 H 6.802509 8.064229 8.377822 7.511467 6.139642 36 H 2.909787 4.235110 5.267328 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286214 9.086840 8.704988 7.418137 6.423307 42 H 11.894915 12.899767 12.734086 11.525448 10.396532 43 H 10.990618 12.148201 12.253389 11.212083 9.951464 44 H 6.708052 7.877735 8.206515 7.445279 6.197457 45 H 5.310724 6.356153 6.568075 5.796486 4.630734 46 H 6.362609 7.338377 7.212614 6.061797 4.842086 47 H 6.749157 7.894667 8.044848 7.085359 5.784771 48 H 7.780640 8.868287 8.852739 7.736765 6.467223 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138035 5.137004 5.711914 6.258434 6.254049 33 H 3.394602 4.308538 4.738286 4.449518 3.558682 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234982 8.256505 9.528797 9.938566 9.113649 37 H 8.326341 9.154232 10.513601 11.135864 10.472989 38 H 10.034453 10.646290 12.028680 12.830232 12.335271 39 H 8.100615 8.172245 9.469099 10.584153 10.535688 40 H 5.845244 6.097176 7.445380 8.444293 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899034 4.197837 5.176410 5.237201 4.263607 45 H 3.443740 4.433332 5.668830 6.124741 5.451743 46 H 3.360043 3.611666 4.716544 5.485217 5.324336 47 H 3.995924 4.610997 5.522543 5.912966 5.448127 48 H 2.664142 3.038842 3.795238 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716728 0.000000 33 H 2.932524 4.152789 0.000000 34 H 4.416178 5.389057 5.246793 0.000000 35 H 2.804369 7.004379 4.399139 3.488491 0.000000 36 H 7.763777 9.349396 8.016277 5.250118 5.199814 37 H 9.098924 9.416128 9.050804 5.696615 6.828912 38 H 10.984144 10.352285 10.832856 7.057462 8.936650 39 H 9.376962 8.350206 9.752572 4.963616 8.038001 40 H 7.066945 7.169707 7.724431 2.690507 5.584986 41 H 3.358331 5.064359 5.007896 3.154417 4.414022 42 H 3.376739 6.941916 5.223297 6.904351 5.947250 43 H 2.129389 6.932695 3.785521 6.532424 4.530593 44 H 2.972100 5.153432 2.541032 3.533785 2.451126 45 H 4.130979 4.682546 3.704989 2.395654 3.255615 46 H 4.353292 7.438526 6.392371 2.552608 3.054035 47 H 4.500944 8.579557 6.691696 3.836883 2.508507 48 H 3.199557 7.594916 5.775284 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175724 8.844698 10.138037 7.347792 5.422102 42 H 10.993772 12.213864 13.900898 11.566150 9.465808 43 H 9.610532 11.099378 13.062749 11.485296 9.182109 44 H 5.522505 6.719719 8.685232 7.982772 5.776854 45 H 4.826564 5.503563 7.206813 6.318149 4.271912 46 H 5.799916 6.801974 8.358389 6.287449 3.971017 47 H 5.429644 6.936458 8.818259 7.500056 5.133443 48 H 6.718185 8.072324 9.856944 7.990569 5.625214 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657836 6.246666 4.715719 0.000000 45 H 4.478372 7.181624 6.118492 1.767061 0.000000 46 H 3.371372 6.436871 6.187920 4.651679 4.332074 47 H 4.720075 6.816394 6.074733 4.766620 4.906489 48 H 3.315712 5.103961 4.705252 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631108235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232583417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000020 -0.000006 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2209 204. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000113 0.000005780 0.000002270 2 9 0.000002926 0.000004339 0.000002034 3 9 -0.000002806 -0.000002489 -0.000001296 4 8 -0.000001083 -0.000001373 -0.000000670 5 7 0.000004735 -0.000001419 0.000000117 6 7 0.000004620 -0.000003710 -0.000000888 7 7 0.000007666 -0.000003162 -0.000000313 8 7 -0.000001482 0.000001291 0.000000323 9 7 -0.000003674 -0.000007528 -0.000003369 10 6 0.000006309 -0.000004686 -0.000001159 11 6 0.000006545 -0.000000983 0.000000412 12 6 0.000003202 0.000000609 0.000000604 13 6 0.000000243 0.000000815 0.000000353 14 6 -0.000001150 0.000003214 0.000001096 15 6 -0.000004115 0.000003425 0.000000840 16 6 -0.000000886 0.000003213 0.000001143 17 6 -0.000000244 0.000004103 0.000001574 18 6 -0.000001121 0.000001755 0.000000543 19 6 -0.000003185 -0.000005979 -0.000002650 20 6 -0.000001633 -0.000000228 -0.000000293 21 6 -0.000000857 -0.000000010 -0.000000107 22 6 -0.000001407 -0.000001865 -0.000000880 23 6 -0.000002722 -0.000004004 -0.000001873 24 6 -0.000003472 -0.000004255 -0.000002103 25 6 -0.000002968 -0.000002363 -0.000001283 26 6 0.000000103 0.000000870 0.000000372 27 6 -0.000001296 -0.000000888 -0.000000505 28 6 -0.000001426 -0.000000740 -0.000000507 29 6 -0.000000086 0.000000997 0.000000396 30 6 0.000001384 0.000002735 0.000001239 31 6 0.000001478 0.000002631 0.000001185 32 1 0.000006651 -0.000006805 -0.000001841 33 1 0.000006912 0.000000903 0.000001145 34 1 -0.000001351 -0.000001200 -0.000000627 35 1 -0.000000124 0.000004823 0.000001859 36 1 0.000000147 0.000004947 0.000001925 37 1 0.000000183 0.000001621 0.000000651 38 1 -0.000000769 -0.000001696 -0.000000752 39 1 -0.000004479 -0.000005919 -0.000002829 40 1 -0.000003560 -0.000002553 -0.000001407 41 1 -0.000002330 -0.000002325 -0.000001168 42 1 -0.000000218 0.000001026 0.000000388 43 1 0.000002431 0.000004192 0.000001915 44 1 0.000004150 0.000002378 0.000001417 45 1 0.000003181 0.000000083 0.000000397 46 1 -0.000005139 0.000001785 0.000000081 47 1 -0.000005080 0.000005109 0.000001378 48 1 -0.000004317 0.000003537 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007666 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000021 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -1.03D-10 DEPred=-2.49D-11 R= 4.15D+00 Trust test= 4.15D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.93596774D-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= 2.22221173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.189326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902626 8.103299 6.707141 2 9 0 -1.697555 11.031064 3.033307 3 9 0 2.321380 9.169072 -0.073991 4 8 0 1.177220 8.315220 4.492735 5 7 0 1.079579 11.286796 4.980645 6 7 0 2.365581 11.070342 5.324602 7 7 0 2.158132 13.025398 4.211689 8 7 0 -0.480595 7.326327 6.511785 9 7 0 3.577261 4.015128 12.028396 10 6 0 2.968208 12.140249 4.843211 11 6 0 0.976826 12.448664 4.315867 12 6 0 0.046915 10.313863 5.240959 13 6 0 0.063458 9.133616 4.239665 14 6 0 -1.258228 8.319405 4.395991 15 6 0 -1.262752 7.089752 3.487172 16 6 0 -1.428024 7.895500 5.824430 17 6 0 -2.170547 7.374878 8.072382 18 6 0 -0.877246 7.027819 7.795493 19 6 0 2.820839 4.525208 11.312922 20 6 0 0.069067 6.385243 8.712451 21 6 0 -0.209542 6.270303 10.078507 22 6 0 0.686234 5.659425 10.933960 23 6 0 1.889850 5.153186 10.432455 24 6 0 2.181546 5.265140 9.070325 25 6 0 1.275835 5.875761 8.223198 26 6 0 0.192921 9.629568 2.812041 27 6 0 1.221437 9.171286 1.995202 28 6 0 1.317942 9.627569 0.693816 29 6 0 0.424515 10.533172 0.153484 30 6 0 -0.603802 11.000351 0.960229 31 6 0 -0.697589 10.542468 2.259107 32 1 0 4.028972 12.289555 4.958854 33 1 0 0.036862 12.824711 3.947755 34 1 0 0.991239 7.853628 5.328411 35 1 0 -2.085160 8.975308 4.125428 36 1 0 -2.727359 7.232290 8.982128 37 1 0 -1.127894 6.671746 10.482417 38 1 0 0.464223 5.577259 11.987848 39 1 0 3.110965 4.872881 8.683917 40 1 0 1.495137 5.957198 7.169198 41 1 0 1.937584 8.464206 2.381895 42 1 0 0.535071 10.864557 -0.868060 43 1 0 -1.328209 11.713666 0.596305 44 1 0 -0.907550 10.831575 5.209647 45 1 0 0.199243 9.921163 6.243409 46 1 0 -0.412450 6.452174 3.721741 47 1 0 -2.178377 6.518446 3.627682 48 1 0 -1.197892 7.387581 2.442202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646897 4.215456 4.784678 0.000000 5 N 5.382695 3.401470 5.619267 3.012948 0.000000 6 N 6.202319 4.664831 5.723774 3.113664 1.348688 7 N 7.487697 4.498030 5.767578 4.819435 2.185705 8 N 2.551095 5.225503 7.390482 2.793354 4.523699 9 N 9.328336 12.568161 13.213937 9.002066 10.430070 10 C 7.364637 5.125952 5.781449 4.238079 2.077062 11 C 6.296867 3.287379 5.642198 4.142077 1.342544 12 C 3.966872 2.903667 5.893422 2.414954 1.442483 13 C 3.993451 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789323 2.437372 3.822640 15 C 3.752955 3.991114 5.463648 2.909706 5.033106 16 C 1.731130 4.206516 7.104321 2.955820 4.301272 17 C 1.711847 6.243692 9.474171 4.990556 5.951912 18 C 2.538372 6.275132 8.760419 4.097126 5.467304 19 C 8.171536 11.458362 12.307587 7.973746 9.425963 20 C 3.975418 7.547005 9.488107 4.770620 6.242815 21 C 4.688143 8.632142 10.857331 6.107835 7.267409 22 C 6.059574 9.846688 11.669032 6.984533 8.201462 23 C 6.748997 10.107736 11.256063 6.766578 8.246208 24 C 6.283995 9.205373 9.943779 5.591600 7.362075 25 C 4.971911 7.896402 8.987903 4.458368 6.311257 26 C 5.204202 2.363694 3.615463 2.349699 2.869741 27 C 6.352233 3.613440 2.343382 2.640544 3.661745 28 C 7.503111 4.066477 1.344111 4.021672 4.602907 29 C 7.741096 3.611711 2.347469 4.931022 4.929355 30 C 6.834069 2.344118 3.602760 4.781272 4.368016 31 C 5.531432 1.355745 4.055088 3.669419 3.334535 32 H 8.284219 6.171275 6.163020 4.913766 3.115271 33 H 6.208586 2.657364 5.895520 4.683261 2.125866 34 H 4.138287 4.753232 5.717133 0.972631 3.451868 35 H 2.844977 2.359893 6.090176 3.348694 4.011227 36 H 2.442323 7.132997 10.547710 6.047572 6.851545 37 H 4.410412 8.649706 11.382964 6.625017 7.512731 38 H 6.752956 10.705189 12.721561 8.011337 9.059712 39 H 7.106795 9.642328 9.786810 5.758045 7.679783 40 H 4.915239 7.283062 7.966342 3.581173 5.776424 41 H 6.501203 4.497481 2.583700 2.248554 3.931500 42 H 8.765043 4.498112 2.587686 5.970729 5.889154 43 H 7.270203 2.557605 4.499306 5.745326 5.020169 44 H 3.696797 2.323868 6.411454 3.345486 2.051427 45 H 3.625089 3.890305 6.706612 2.569115 2.057795 46 H 4.223720 4.805380 5.409523 2.567571 5.213882 47 H 3.538272 4.576919 6.401250 3.903427 5.931437 48 H 4.648449 3.724787 4.678697 3.272057 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850544 6.688254 0.000000 9 N 9.807399 12.012485 7.606788 0.000000 10 C 1.318938 1.355924 6.152416 10.863490 0.000000 11 C 2.201353 1.318697 5.760596 11.720490 2.082982 12 C 2.440382 3.587346 3.289170 9.909930 3.468117 13 C 3.198087 4.419774 2.953781 9.960425 4.223941 14 C 4.643486 5.818235 2.463230 10.008114 5.715034 15 C 5.690874 6.889068 3.133053 10.287446 6.726617 16 C 4.972011 6.463537 1.301552 8.865628 6.189308 17 C 6.463992 8.097579 2.300816 7.744370 7.716417 18 C 5.741360 7.617619 1.376351 6.843714 7.045595 19 C 8.882906 11.095941 6.465032 1.159422 9.993384 20 C 6.221065 8.289313 2.455748 5.377765 7.516390 21 C 7.229886 9.255093 3.729633 4.819519 8.483082 22 C 7.972648 10.080325 4.867821 3.501363 9.181813 23 C 7.831298 10.037013 5.070819 2.586418 9.012300 24 C 6.911199 9.155790 4.228665 3.501534 8.108911 25 C 6.047568 8.245481 2.849232 4.820586 7.316573 26 C 3.620669 4.165661 4.409836 11.310035 4.258097 27 C 4.000048 4.543610 5.167234 11.523925 4.469575 28 C 4.962189 4.962519 6.509932 12.848219 5.123906 29 C 5.549482 5.068101 7.178515 13.908208 5.571948 30 C 5.279193 4.722403 6.658334 13.739685 5.397793 31 C 4.365653 4.258247 5.336284 12.502781 4.761152 32 H 2.094545 2.144705 6.883416 10.892594 1.077444 33 H 3.224353 2.147027 6.088863 12.467556 3.140560 34 H 3.498011 5.418110 1.960795 8.143181 4.745413 35 H 5.063228 5.866531 3.314886 10.914362 6.005712 36 H 7.351611 8.954619 3.340567 7.705720 8.582434 37 H 7.625948 9.512565 4.075953 5.620156 8.859076 38 H 8.842396 10.900126 5.825735 3.483232 10.019412 39 H 7.088662 9.347312 4.861775 3.484065 8.221073 40 H 5.504948 7.690635 2.492032 5.631934 6.768328 41 H 3.954068 4.919477 4.919182 10.748852 4.542417 42 H 6.460819 5.753905 8.246986 14.916038 6.337678 43 H 6.034463 5.190975 7.413508 14.629554 6.056185 44 H 3.283841 3.899639 3.763592 10.633570 4.107116 45 H 2.618748 4.195403 2.695808 8.930752 3.814716 46 H 5.622641 7.074971 2.924574 9.531920 6.711239 47 H 6.651830 7.841351 3.442846 10.486466 7.718128 48 H 5.879566 6.795510 4.132769 11.228119 6.760849 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439417 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866888 3.896907 2.549992 1.529058 0.000000 16 C 5.365666 2.892121 2.503784 1.499654 2.477765 17 C 7.054123 4.644537 4.772175 3.903883 4.682898 18 C 6.703054 4.263543 4.238303 3.656494 4.325977 19 C 10.730345 8.835831 8.880965 8.881365 9.192114 20 C 7.544471 5.242690 5.249705 4.912689 5.438163 21 C 8.531567 6.310152 6.508853 6.131031 6.725061 22 C 9.485639 7.381245 7.567790 7.321302 7.829370 23 C 9.564009 7.548551 7.584866 7.508278 7.869317 24 C 8.698231 6.686575 6.541153 6.558198 6.809111 25 C 7.652430 5.486414 5.286966 5.200037 5.508915 26 C 3.289879 2.527691 1.516852 2.516199 3.004238 27 C 4.023248 3.635921 2.525856 3.555028 3.567906 28 C 4.603715 4.771060 3.793516 4.696174 4.572016 29 C 4.615148 5.106181 4.334281 5.072599 5.081091 30 C 3.981997 4.383988 3.832053 4.406836 4.702386 31 C 3.266116 3.081881 2.546893 3.134103 3.707937 32 H 3.123194 4.454179 5.118835 6.635765 7.563474 33 H 1.077242 2.824330 3.702715 4.709136 5.898380 34 H 4.705296 2.636693 1.919509 2.479204 3.009010 35 H 4.634244 2.753522 2.157469 1.089601 2.153845 36 H 7.918682 5.584714 5.821912 4.936883 5.688579 37 H 8.707983 6.489844 6.815577 6.306849 7.009021 38 H 10.312044 8.254094 8.534789 8.253635 8.805201 39 H 9.001494 7.130684 6.869683 7.025289 7.144934 40 H 7.109801 4.979556 4.552088 4.566368 4.737716 41 H 4.532020 3.894882 2.722456 3.780313 3.654163 42 H 5.438533 6.153184 5.413634 6.115878 6.037331 43 H 4.437178 5.042145 4.676266 5.095442 5.453621 44 H 2.639070 1.086283 2.183298 2.663834 4.134529 45 H 3.272356 1.087347 2.157234 2.846542 4.213213 46 H 6.183928 4.175126 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818469 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496361 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734673 27 C 4.828070 7.187819 6.530106 10.533946 7.362840 28 C 6.071540 8.466841 7.874729 11.876792 8.739043 29 C 6.522948 8.911684 8.507783 12.898490 9.517751 30 C 5.829227 8.135198 7.910537 12.682030 9.047039 31 C 4.500167 6.782138 6.560228 11.426212 7.714657 32 H 7.059444 8.501890 7.733263 10.105387 8.039355 33 H 5.474023 7.182331 7.017452 11.440191 8.010626 34 H 2.469943 4.213723 3.203075 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718417 2.721981 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847865 7.102465 6.268454 9.800974 6.920215 42 H 7.580137 9.971446 9.579788 13.920790 10.586199 43 H 6.474693 8.684834 8.601676 13.554866 9.808991 44 H 3.044567 4.662527 4.599573 9.535256 5.743978 45 H 2.631892 3.929963 3.455319 7.854238 4.314608 46 H 2.745156 4.782297 4.140393 8.473097 5.014332 47 H 2.699075 4.526466 4.395799 9.382328 5.560902 48 H 3.427887 5.713593 5.374939 10.150520 6.475021 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999349 7.884731 6.674158 27 C 8.706505 9.618784 9.369052 8.138620 7.046373 28 C 10.083495 11.000262 10.732580 9.483802 8.412457 29 C 10.820359 11.833874 11.693960 10.504731 9.356095 30 C 10.279678 11.387053 11.407485 10.316223 9.085437 31 C 8.923710 10.050480 10.126343 9.084729 7.825787 32 H 8.967008 9.530708 9.244669 8.346231 7.705352 33 H 8.978146 10.028463 10.214559 9.380166 8.252417 34 H 5.149001 6.027415 5.843899 4.703086 3.517491 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286206 9.086831 8.704979 7.418129 6.423300 42 H 11.894913 12.899765 12.734082 11.525444 10.396528 43 H 10.990622 12.148207 12.253394 11.212086 9.951466 44 H 6.708071 7.877756 8.206539 7.445303 6.197479 45 H 5.310731 6.356165 6.568095 5.796510 4.630755 46 H 6.362603 7.338369 7.212603 6.061783 4.842073 47 H 6.749151 7.894657 8.044834 7.085342 5.784756 48 H 7.780637 8.868282 8.852730 7.736755 6.467213 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138056 5.137031 5.711952 6.258480 6.254090 33 H 3.394575 4.308503 4.738248 4.449485 3.558658 34 H 3.181728 3.591586 4.973236 5.854998 5.614894 35 H 2.709740 3.938254 4.876730 4.949924 4.039022 36 H 7.234981 8.256502 9.528795 9.938566 9.113651 37 H 8.326340 9.154227 10.513597 11.135863 10.472992 38 H 10.034453 10.646284 12.028675 12.830231 12.335274 39 H 8.100616 8.172240 9.469093 10.584149 10.535689 40 H 5.845245 6.097172 7.445375 8.444289 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197833 5.176406 5.237197 4.263602 45 H 3.443742 4.433335 5.668833 6.124744 5.451744 46 H 3.360039 3.611660 4.716537 5.485209 5.324329 47 H 3.995923 4.610996 5.522541 5.912962 5.448124 48 H 2.664140 3.038842 3.795236 4.214876 3.949846 31 32 33 34 35 31 C 0.000000 32 H 5.716759 0.000000 33 H 2.932505 4.152789 0.000000 34 H 4.416178 5.389048 5.246782 0.000000 35 H 2.804370 7.004386 4.399142 3.488490 0.000000 36 H 7.763778 9.349367 8.016296 5.250113 5.199815 37 H 9.098928 9.416092 9.050826 5.696609 6.828915 38 H 10.984148 10.352251 10.832881 7.057458 8.936652 39 H 9.376966 8.350203 9.752587 4.963619 8.038001 40 H 7.066948 7.169706 7.724442 2.690513 5.584985 41 H 3.358331 5.064377 5.007860 3.154415 4.414023 42 H 3.376739 6.941966 5.223264 6.904349 5.947251 43 H 2.129389 6.932739 3.785506 6.532424 4.530594 44 H 2.972096 5.153431 2.541039 3.533791 2.451127 45 H 4.130979 4.682540 3.704995 2.395659 3.255608 46 H 4.353287 7.438527 6.392354 2.552607 3.054035 47 H 4.500942 8.579562 6.691689 3.836880 2.508508 48 H 3.199552 7.594932 5.775265 3.652355 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175720 8.844690 10.138027 7.347784 5.422096 42 H 10.993772 12.213864 13.900897 11.566144 9.465803 43 H 9.610535 11.099383 13.062755 11.485299 9.182110 44 H 5.522515 6.719735 8.685252 7.982798 5.776876 45 H 4.826554 5.503562 7.206823 6.318177 4.271937 46 H 5.799919 6.801971 8.358382 6.287433 3.971001 47 H 5.429646 6.936455 8.818251 7.500036 5.133424 48 H 6.718186 8.072322 9.856940 7.990556 5.625202 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371368 6.436863 6.187913 4.651682 4.332074 47 H 4.720074 6.816390 6.074729 4.766623 4.906484 48 H 3.315715 5.103955 4.705244 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628213618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229688870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000012 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3142 1761. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000091 0.000005786 0.000002243 2 9 0.000002918 0.000004363 0.000002042 3 9 -0.000002817 -0.000002483 -0.000001301 4 8 -0.000001112 -0.000001350 -0.000000655 5 7 0.000004930 -0.000001187 0.000000043 6 7 0.000004832 -0.000003850 -0.000000971 7 7 0.000007393 -0.000003152 -0.000000242 8 7 -0.000001509 0.000001279 0.000000389 9 7 -0.000003729 -0.000007470 -0.000003409 10 6 0.000006293 -0.000004889 -0.000001087 11 6 0.000006438 -0.000000789 0.000000365 12 6 0.000003086 0.000000504 0.000000588 13 6 0.000000342 0.000000731 0.000000355 14 6 -0.000001174 0.000003223 0.000001130 15 6 -0.000004114 0.000003437 0.000000868 16 6 -0.000000899 0.000003184 0.000001137 17 6 -0.000000234 0.000004067 0.000001529 18 6 -0.000001065 0.000001754 0.000000553 19 6 -0.000002994 -0.000006127 -0.000002474 20 6 -0.000001647 -0.000000223 -0.000000269 21 6 -0.000000877 0.000000001 -0.000000185 22 6 -0.000001518 -0.000001810 -0.000000864 23 6 -0.000002772 -0.000003955 -0.000001964 24 6 -0.000003465 -0.000004233 -0.000002219 25 6 -0.000002980 -0.000002357 -0.000001261 26 6 0.000000177 0.000000856 0.000000358 27 6 -0.000001246 -0.000000916 -0.000000559 28 6 -0.000001417 -0.000000790 -0.000000403 29 6 -0.000000069 0.000001011 0.000000362 30 6 0.000001406 0.000002765 0.000001170 31 6 0.000001388 0.000002692 0.000001218 32 1 0.000006697 -0.000006798 -0.000001864 33 1 0.000006962 0.000000877 0.000001210 34 1 -0.000001344 -0.000001188 -0.000000627 35 1 -0.000000148 0.000004840 0.000001852 36 1 0.000000144 0.000004953 0.000001941 37 1 0.000000194 0.000001609 0.000000660 38 1 -0.000000764 -0.000001707 -0.000000710 39 1 -0.000004460 -0.000005917 -0.000002817 40 1 -0.000003548 -0.000002555 -0.000001392 41 1 -0.000002372 -0.000002302 -0.000001187 42 1 -0.000000220 0.000001037 0.000000382 43 1 0.000002432 0.000004199 0.000001930 44 1 0.000004106 0.000002368 0.000001393 45 1 0.000003199 0.000000086 0.000000436 46 1 -0.000005138 0.000001785 0.000000083 47 1 -0.000005082 0.000005102 0.000001372 48 1 -0.000004316 0.000003539 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007470 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000047 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 1.02D-10 DEPred=-4.19D-12 R=-2.44D+01 Trust test=-2.44D+01 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.51850602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 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-0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.515091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902636 8.103270 6.707124 2 9 0 -1.697533 11.031078 3.033337 3 9 0 2.321366 9.169084 -0.074006 4 8 0 1.177219 8.315184 4.492715 5 7 0 1.079595 11.286775 4.980638 6 7 0 2.365614 11.070304 5.324519 7 7 0 2.158112 13.025406 4.211697 8 7 0 -0.480597 7.326320 6.511782 9 7 0 3.577260 4.015180 12.028431 10 6 0 2.968218 12.140229 4.843140 11 6 0 0.976809 12.448670 4.315912 12 6 0 0.046942 10.313834 5.240967 13 6 0 0.063467 9.133597 4.239661 14 6 0 -1.258227 8.319398 4.395986 15 6 0 -1.262766 7.089750 3.487160 16 6 0 -1.428026 7.895486 5.824423 17 6 0 -2.170559 7.374851 8.072368 18 6 0 -0.877253 7.027806 7.795487 19 6 0 2.820837 4.525247 11.312949 20 6 0 0.069061 6.385241 8.712452 21 6 0 -0.209561 6.270293 10.078505 22 6 0 0.686216 5.659429 10.933967 23 6 0 1.889846 5.153210 10.432473 24 6 0 2.181554 5.265172 9.070346 25 6 0 1.275842 5.875780 8.223211 26 6 0 0.192926 9.629564 2.812042 27 6 0 1.221433 9.171281 1.995192 28 6 0 1.317937 9.627582 0.693812 29 6 0 0.424518 10.533203 0.153497 30 6 0 -0.603790 11.000382 0.960253 31 6 0 -0.697576 10.542482 2.259125 32 1 0 4.028989 12.289528 4.958734 33 1 0 0.036828 12.824734 3.947862 34 1 0 0.991242 7.853596 5.328394 35 1 0 -2.085154 8.975310 4.125428 36 1 0 -2.727376 7.232258 8.982111 37 1 0 -1.127923 6.671721 10.482407 38 1 0 0.464196 5.577258 11.987852 39 1 0 3.110985 4.872929 8.683947 40 1 0 1.495155 5.957222 7.169214 41 1 0 1.937574 8.464189 2.381871 42 1 0 0.535072 10.864601 -0.868044 43 1 0 -1.328191 11.713710 0.596343 44 1 0 -0.907526 10.831543 5.209680 45 1 0 0.199291 9.921125 6.243410 46 1 0 -0.412472 6.452160 3.721726 47 1 0 -2.178398 6.518455 3.627665 48 1 0 -1.197901 7.387585 2.442191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646906 4.215455 4.784680 0.000000 5 N 5.382716 3.401441 5.619256 3.012964 0.000000 6 N 6.202367 4.664785 5.723694 3.113658 1.348688 7 N 7.487707 4.497985 5.767592 4.819472 2.185704 8 N 2.551095 5.225490 7.390493 2.793356 4.523694 9 N 9.328336 12.568134 13.213970 9.002069 10.430044 10 C 7.364673 5.125899 5.781389 4.238094 2.077062 11 C 6.296864 3.287350 5.642242 4.142116 1.342544 12 C 3.966891 2.903663 5.893420 2.414955 1.442483 13 C 3.993459 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437370 3.822638 15 C 3.752942 3.991120 5.463656 2.909700 5.033106 16 C 1.731130 4.206510 7.104327 2.955824 4.301276 17 C 1.711847 6.243683 9.474179 4.990567 5.951928 18 C 2.538372 6.275118 8.760431 4.097133 5.467307 19 C 8.171536 11.458336 12.307617 7.973750 9.425940 20 C 3.975418 7.546986 9.488125 4.770627 6.242808 21 C 4.688141 8.632121 10.857351 6.107847 7.267411 22 C 6.059572 9.846665 11.669056 6.984543 8.201457 23 C 6.748997 10.107711 11.256090 6.766583 8.246189 24 C 6.283996 9.205349 9.943805 5.591598 7.362047 25 C 4.971913 7.896382 8.987925 4.458366 6.311233 26 C 5.204205 2.363694 3.615463 2.349700 2.869728 27 C 6.352236 3.613441 2.343382 2.640545 3.661737 28 C 7.503112 4.066477 1.344111 4.021673 4.602891 29 C 7.741096 3.611712 2.347469 4.931022 4.929330 30 C 6.834067 2.344119 3.602760 4.781272 4.367986 31 C 5.531432 1.355745 4.055088 3.669419 3.334508 32 H 8.284266 6.171215 6.162923 4.913774 3.115271 33 H 6.208559 2.657361 5.895619 4.683311 2.125866 34 H 4.138300 4.753229 5.717138 0.972631 3.451878 35 H 2.844976 2.359892 6.090173 3.348693 4.011220 36 H 2.442323 7.132988 10.547718 6.047583 6.851563 37 H 4.410408 8.649687 11.382982 6.625033 7.512745 38 H 6.752954 10.705165 12.721585 8.011350 9.059711 39 H 7.106797 9.642304 9.786838 5.758038 7.679744 40 H 4.915243 7.283045 7.966362 3.581161 5.776391 41 H 6.501209 4.497481 2.583701 2.248556 3.931502 42 H 8.765042 4.498112 2.587686 5.970729 5.889127 43 H 7.270200 2.557605 4.499306 5.745326 5.020135 44 H 3.696794 2.323874 6.411463 3.345484 2.051426 45 H 3.625132 3.890309 6.706602 2.569109 2.057797 46 H 4.223705 4.805387 5.409540 2.567567 5.213888 47 H 3.538252 4.576923 6.401256 3.903424 5.931436 48 H 4.648439 3.724799 4.678700 3.272046 5.180192 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850560 6.688255 0.000000 9 N 9.807411 12.012472 7.606791 0.000000 10 C 1.318938 1.355924 6.152431 10.863506 0.000000 11 C 2.201354 1.318697 5.760586 11.720454 2.082982 12 C 2.440383 3.587347 3.289150 9.909887 3.468117 13 C 3.198068 4.419785 2.953776 9.960416 4.223933 14 C 4.643478 5.818234 2.463231 10.008119 5.715028 15 C 5.690856 6.889076 3.133065 10.287476 6.726607 16 C 4.972029 6.463539 1.301551 8.865630 6.189323 17 C 6.464047 8.097588 2.300816 7.744369 7.716460 18 C 5.741399 7.617624 1.376351 6.843714 7.045628 19 C 8.882921 11.095931 6.465034 1.159422 9.993402 20 C 6.221098 8.289313 2.455748 5.377766 7.516420 21 C 7.229939 9.255099 3.729633 4.819519 8.483128 22 C 7.972693 10.080327 4.867822 3.501363 9.181855 23 C 7.831318 10.037006 5.070820 2.586419 9.012323 24 C 6.911198 9.155776 4.228667 3.501534 8.108916 25 C 6.047570 8.245471 2.849234 4.820587 7.316580 26 C 3.620615 4.165661 4.409835 11.310033 4.258057 27 C 3.999982 4.543626 5.167241 11.523940 4.469532 28 C 4.962109 4.962521 6.509940 12.848237 5.123842 29 C 5.549397 5.068078 7.178519 13.908216 5.571867 30 C 5.279116 4.722363 6.658332 13.739679 5.397713 31 C 4.365590 4.258216 5.336279 12.502769 4.761090 32 H 2.094546 2.144705 6.883441 10.892636 1.077444 33 H 3.224353 2.147026 6.088841 12.467498 3.140560 34 H 3.498017 5.418137 1.960800 8.143183 4.745432 35 H 5.063216 5.866516 3.314885 10.914362 6.005696 36 H 7.351674 8.954630 3.340567 7.705718 8.582485 37 H 7.626018 9.512578 4.075953 5.620156 8.859136 38 H 8.842452 10.900131 5.825735 3.483232 10.019462 39 H 7.088638 9.347292 4.861778 3.484066 8.221060 40 H 5.504926 7.690620 2.492035 5.631934 6.768316 41 H 3.954015 4.919512 4.919193 10.748878 4.542394 42 H 6.460730 5.753877 8.246990 14.916050 6.337590 43 H 6.034387 5.190919 7.413504 14.629541 6.056099 44 H 3.283845 3.899633 3.763553 10.633508 4.107116 45 H 2.618764 4.195401 2.695791 8.930696 3.814726 46 H 5.622630 7.074993 2.924587 9.531956 6.711242 47 H 6.651819 7.841353 3.442864 10.486509 7.718120 48 H 5.879531 6.795513 4.132778 11.228147 6.760824 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439436 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866903 3.896908 2.549992 1.529058 0.000000 16 C 5.365661 2.892120 2.503785 1.499654 2.477765 17 C 7.054114 4.644541 4.772180 3.903882 4.682895 18 C 6.703040 4.263530 4.238302 3.656495 4.325984 19 C 10.730312 8.835791 8.880956 8.881369 9.192141 20 C 7.544451 5.242666 5.249701 4.912691 5.438178 21 C 8.531547 6.310134 6.508852 6.131032 6.725072 22 C 9.485614 7.381219 7.567786 7.321303 7.829386 23 C 9.563979 7.548515 7.584858 7.508281 7.869341 24 C 8.698200 6.686531 6.541141 6.558203 6.809141 25 C 7.652404 5.486374 5.286956 5.200041 5.508942 26 C 3.289902 2.527689 1.516852 2.516200 3.004243 27 C 4.023289 3.635919 2.525856 3.555030 3.567910 28 C 4.603750 4.771057 3.793516 4.696175 4.572025 29 C 4.615164 5.106176 4.334281 5.072601 5.081103 30 C 3.981994 4.383983 3.832053 4.406838 4.702398 31 C 3.266113 3.081877 2.546893 3.134104 3.707946 32 H 3.123195 4.454180 5.118822 6.635757 7.563457 33 H 1.077242 2.824331 3.702749 4.709145 5.898410 34 H 4.705319 2.636687 1.919508 2.479207 3.009012 35 H 4.634234 2.753526 2.157469 1.089601 2.153844 36 H 7.918671 5.584721 5.821918 4.936883 5.688574 37 H 8.707968 6.489838 6.815580 6.306848 7.009024 38 H 10.312019 8.254073 8.534788 8.253636 8.805215 39 H 9.001460 7.130632 6.869668 7.025295 7.144970 40 H 7.109775 4.979510 4.552073 4.566375 4.737749 41 H 4.532071 3.894882 2.722456 3.780314 3.654165 42 H 5.438548 6.153180 5.413634 6.115880 6.037343 43 H 4.437160 5.042140 4.676266 5.095443 5.453633 44 H 2.639060 1.086283 2.183297 2.663825 4.134524 45 H 3.272348 1.087347 2.157234 2.846553 4.213219 46 H 6.183954 4.175126 2.772161 2.157894 1.088367 47 H 6.752516 4.686127 3.498494 2.163429 1.088348 48 H 5.818486 4.236238 2.805442 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708416 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257942 6.734673 27 C 4.828074 7.187826 6.530114 10.533960 7.362850 28 C 6.071543 8.466846 7.874737 11.876810 8.739054 29 C 6.522950 8.911685 8.507786 12.898498 9.517755 30 C 5.829227 8.135195 7.910534 12.682024 9.047035 31 C 4.500165 6.782134 6.560223 11.426201 7.714649 32 H 7.059464 8.501950 7.733311 10.105431 8.039405 33 H 5.474008 7.182293 7.017417 11.440135 8.010583 34 H 2.469951 4.213736 3.203085 7.088034 3.802412 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825400 2.718413 2.721980 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667579 3.396648 39 H 6.157544 5.876082 4.619404 2.667718 3.397234 40 H 3.756370 4.032718 2.677067 4.580232 2.144418 41 H 4.847870 7.102476 6.268467 9.800998 6.920233 42 H 7.580139 9.971447 9.579792 13.920801 10.586205 43 H 6.474691 8.684828 8.601669 13.554855 9.808982 44 H 3.044546 4.662505 4.599536 9.535196 5.743931 45 H 2.631905 3.929986 3.455313 7.854185 4.314581 46 H 2.745155 4.782292 4.140400 8.473131 5.014350 47 H 2.699077 4.526462 4.395811 9.382367 5.560925 48 H 3.427888 5.713590 5.374945 10.150546 6.475034 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053782 8.999347 7.884728 6.674156 27 C 8.706516 9.618797 9.369065 8.138632 7.046383 28 C 10.083507 11.000276 10.732596 9.483817 8.412470 29 C 10.820363 11.833879 11.693967 10.504739 9.356102 30 C 10.279673 11.387047 11.407479 10.316219 9.085435 31 C 8.923702 10.050470 10.126333 9.084719 7.825779 32 H 8.967081 9.530779 9.244717 8.346253 7.705374 33 H 8.978095 10.028408 10.214506 9.380121 8.252378 34 H 5.149013 6.027425 5.843903 4.703083 3.517488 35 H 6.802507 8.064227 8.377822 7.511467 6.139643 36 H 2.909785 4.235108 5.267326 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151065 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286226 9.086854 8.705001 7.418149 6.423317 42 H 11.894918 12.899771 12.734091 11.525454 10.396538 43 H 10.990611 12.148194 12.253383 11.212078 9.951460 44 H 6.708026 7.877705 8.206481 7.445243 6.197424 45 H 5.310715 6.356136 6.568047 5.796450 4.630701 46 H 6.362617 7.338389 7.212633 6.061819 4.842106 47 H 6.749166 7.894681 8.044869 7.085385 5.784795 48 H 7.780646 8.868296 8.852752 7.736782 6.467237 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138003 5.136965 5.711858 6.258370 6.253990 33 H 3.394638 4.308588 4.738340 4.449565 3.558716 34 H 3.181729 3.591590 4.973239 5.855001 5.614895 35 H 2.709738 3.938252 4.876728 4.949921 4.039020 36 H 7.234984 8.256509 9.528800 9.938566 9.113647 37 H 8.326343 9.154239 10.513608 11.135866 10.472986 38 H 10.034454 10.646299 12.028689 12.830236 12.335267 39 H 8.100612 8.172251 9.469109 10.584158 10.535686 40 H 5.845241 6.097180 7.445387 8.444297 8.269838 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899038 4.197841 5.176415 5.237207 4.263612 45 H 3.443739 4.433328 5.668825 6.124738 5.451741 46 H 3.360049 3.611674 4.716554 5.485228 5.324345 47 H 3.995925 4.610999 5.522547 5.912970 5.448132 48 H 2.664144 3.038842 3.795242 4.214888 3.949862 31 32 33 34 35 31 C 0.000000 32 H 5.716684 0.000000 33 H 2.932552 4.152789 0.000000 34 H 4.416178 5.389067 5.246808 0.000000 35 H 2.804368 7.004368 4.399136 3.488493 0.000000 36 H 7.763775 9.349439 8.016251 5.250126 5.199813 37 H 9.098920 9.416181 9.050774 5.696626 6.828909 38 H 10.984138 10.352334 10.832821 7.057470 8.936647 39 H 9.376956 8.350203 9.752546 4.963610 8.038003 40 H 7.066940 7.169703 7.724413 2.690498 5.584989 41 H 3.358331 5.064332 5.007946 3.154420 4.414020 42 H 3.376739 6.941845 5.223344 6.904352 5.947248 43 H 2.129389 6.932633 3.785543 6.532424 4.530593 44 H 2.972105 5.153433 2.541023 3.533778 2.451124 45 H 4.130978 4.682553 3.704981 2.395646 3.255626 46 H 4.353300 7.438523 6.392395 2.552610 3.054035 47 H 4.500947 8.579550 6.691705 3.836887 2.508506 48 H 3.199565 7.594894 5.775309 3.652353 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263479 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175731 8.844710 10.138051 7.347803 5.422109 42 H 10.993772 12.213866 13.900902 11.566157 9.465814 43 H 9.610528 11.099371 13.062741 11.485291 9.182106 44 H 5.522494 6.719699 8.685203 7.982734 5.776821 45 H 4.826579 5.503565 7.206801 6.318106 4.271873 46 H 5.799912 6.801977 8.358400 6.287476 3.971042 47 H 5.429639 6.936460 8.818270 7.500088 5.133473 48 H 6.718182 8.072325 9.856952 7.990589 5.625232 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657839 6.246672 4.715725 0.000000 45 H 4.478367 7.181620 6.118491 1.767061 0.000000 46 H 3.371378 6.436883 6.187930 4.651676 4.332074 47 H 4.720075 6.816399 6.074738 4.766615 4.906495 48 H 3.315708 5.103968 4.705262 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389045 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6634814648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6236289738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000031 -0.000012 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2332 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1268 224. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000151 0.000005764 0.000002282 2 9 0.000002951 0.000004302 0.000002027 3 9 -0.000002818 -0.000002488 -0.000001283 4 8 -0.000001051 -0.000001387 -0.000000689 5 7 0.000004659 -0.000001374 0.000000090 6 7 0.000004442 -0.000003681 -0.000000820 7 7 0.000007647 -0.000003110 -0.000000458 8 7 -0.000001395 0.000001301 0.000000258 9 7 -0.000003622 -0.000007579 -0.000003326 10 6 0.000006348 -0.000004655 -0.000001136 11 6 0.000006609 -0.000001149 0.000000483 12 6 0.000003327 0.000000731 0.000000638 13 6 0.000000097 0.000000837 0.000000318 14 6 -0.000001122 0.000003179 0.000001059 15 6 -0.000004104 0.000003405 0.000000782 16 6 -0.000000942 0.000003313 0.000001137 17 6 -0.000000253 0.000004174 0.000001625 18 6 -0.000001148 0.000001720 0.000000537 19 6 -0.000003349 -0.000005848 -0.000002803 20 6 -0.000001631 -0.000000239 -0.000000291 21 6 -0.000000843 -0.000000003 -0.000000075 22 6 -0.000001331 -0.000001915 -0.000000871 23 6 -0.000002671 -0.000004039 -0.000001864 24 6 -0.000003451 -0.000004279 -0.000001991 25 6 -0.000002979 -0.000002375 -0.000001261 26 6 0.000000128 0.000000815 0.000000320 27 6 -0.000001411 -0.000000843 -0.000000407 28 6 -0.000001327 -0.000000791 -0.000000577 29 6 -0.000000140 0.000001013 0.000000428 30 6 0.000001289 0.000002763 0.000001318 31 6 0.000001532 0.000002575 0.000001170 32 1 0.000006678 -0.000006813 -0.000001817 33 1 0.000006953 0.000000914 0.000001145 34 1 -0.000001370 -0.000001217 -0.000000620 35 1 -0.000000079 0.000004803 0.000001864 36 1 0.000000127 0.000004926 0.000001922 37 1 0.000000182 0.000001619 0.000000639 38 1 -0.000000763 -0.000001692 -0.000000782 39 1 -0.000004510 -0.000005917 -0.000002820 40 1 -0.000003570 -0.000002551 -0.000001443 41 1 -0.000002313 -0.000002336 -0.000001158 42 1 -0.000000203 0.000001032 0.000000354 43 1 0.000002450 0.000004186 0.000001900 44 1 0.000004211 0.000002407 0.000001460 45 1 0.000003154 0.000000050 0.000000383 46 1 -0.000005136 0.000001785 0.000000080 47 1 -0.000005087 0.000005125 0.000001395 48 1 -0.000004316 0.000003541 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007647 RMS 0.000002834 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 0.000000055 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= -7.28D-11 DEPred=-2.52D-11 R= 2.89D+00 Trust test= 2.89D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.52604947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45902 0.54098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 -0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 -0.00000 0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 0.00000 2.19099 R16 2.03607 -0.00000 -0.00000 0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92502 0.00000 -0.00000 0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 -0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 -0.00000 0.00000 -0.00000 2.69663 R33 2.64355 0.00000 -0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 -0.00000 0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 -0.00000 0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 -0.00000 0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 -0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 0.00000 1.85417 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 -0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 -0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 -0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 -0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 -0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 0.00000 2.21678 A15 1.97133 0.00000 -0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 0.00000 1.87797 A17 1.88565 -0.00000 -0.00000 0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 -0.00000 0.00000 1.89841 A21 1.91355 0.00000 -0.00000 0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 0.00000 1.92781 A23 1.86743 0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 -0.00000 0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 -0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 -0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 -0.00000 0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 -0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 -0.00000 0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 -0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 -0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 -0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 -0.00000 0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 -0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 -0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 -0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 -0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 -0.00000 0.00000 -0.00000 2.10830 A64 2.08220 -0.00000 -0.00000 0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 -0.00000 0.00000 2.09267 A66 2.10371 0.00000 -0.00000 0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 -0.00000 0.00000 2.13465 A68 2.04481 0.00000 -0.00000 0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 0.00000 2.08938 A70 2.09045 0.00000 -0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 -0.00000 0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.492376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902631 8.103286 6.707134 2 9 0 -1.697545 11.031070 3.033321 3 9 0 2.321373 9.169077 -0.073998 4 8 0 1.177220 8.315204 4.492726 5 7 0 1.079586 11.286787 4.980641 6 7 0 2.365596 11.070325 5.324564 7 7 0 2.158123 13.025402 4.211692 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577261 4.015151 12.028412 10 6 0 2.968212 12.140240 4.843178 11 6 0 0.976818 12.448667 4.315887 12 6 0 0.046928 10.313850 5.240963 13 6 0 0.063462 9.133608 4.239663 14 6 0 -1.258227 8.319402 4.395989 15 6 0 -1.262758 7.089751 3.487167 16 6 0 -1.428025 7.895494 5.824427 17 6 0 -2.170552 7.374866 8.072375 18 6 0 -0.877249 7.027813 7.795490 19 6 0 2.820838 4.525225 11.312934 20 6 0 0.069064 6.385242 8.712452 21 6 0 -0.209551 6.270297 10.078506 22 6 0 0.686225 5.659426 10.933963 23 6 0 1.889848 5.153197 10.432463 24 6 0 2.181550 5.265155 9.070335 25 6 0 1.275839 5.875770 8.223204 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221435 9.171283 1.995198 28 6 0 1.317939 9.627575 0.693814 29 6 0 0.424516 10.533186 0.153490 30 6 0 -0.603797 11.000364 0.960240 31 6 0 -0.697583 10.542474 2.259115 32 1 0 4.028979 12.289543 4.958798 33 1 0 0.036846 12.824722 3.947803 34 1 0 0.991240 7.853613 5.328403 35 1 0 -2.085157 8.975309 4.125428 36 1 0 -2.727367 7.232275 8.982120 37 1 0 -1.127908 6.671733 10.482413 38 1 0 0.464210 5.577257 11.987850 39 1 0 3.110974 4.872904 8.683931 40 1 0 1.495146 5.957210 7.169206 41 1 0 1.937579 8.464198 2.381884 42 1 0 0.535071 10.864577 -0.868053 43 1 0 -1.328201 11.713686 0.596322 44 1 0 -0.907539 10.831561 5.209663 45 1 0 0.199265 9.921146 6.243410 46 1 0 -0.412459 6.452168 3.721735 47 1 0 -2.178386 6.518450 3.627675 48 1 0 -1.197896 7.387583 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646901 4.215455 4.784679 0.000000 5 N 5.382705 3.401456 5.619262 3.012956 0.000000 6 N 6.202341 4.664809 5.723737 3.113661 1.348688 7 N 7.487702 4.498009 5.767584 4.819452 2.185705 8 N 2.551095 5.225497 7.390487 2.793355 4.523697 9 N 9.328336 12.568149 13.213952 9.002067 10.430060 10 C 7.364654 5.125927 5.781421 4.238086 2.077062 11 C 6.296866 3.287366 5.642219 4.142095 1.342544 12 C 3.966881 2.903665 5.893421 2.414954 1.442483 13 C 3.993455 2.856006 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752949 3.991117 5.463651 2.909703 5.033106 16 C 1.731130 4.206513 7.104323 2.955822 4.301274 17 C 1.711847 6.243688 9.474174 4.990561 5.951920 18 C 2.538372 6.275126 8.760424 4.097129 5.467306 19 C 8.171537 11.458350 12.307601 7.973748 9.425954 20 C 3.975418 7.546996 9.488115 4.770623 6.242813 21 C 4.688142 8.632133 10.857340 6.107841 7.267412 22 C 6.059573 9.846678 11.669043 6.984538 8.201461 23 C 6.748997 10.107725 11.256075 6.766581 8.246200 24 C 6.283995 9.205362 9.943791 5.591599 7.362063 25 C 4.971912 7.896393 8.987913 4.458367 6.311247 26 C 5.204203 2.363694 3.615463 2.349699 2.869735 27 C 6.352234 3.613440 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021673 4.602900 29 C 7.741096 3.611712 2.347469 4.931022 4.929343 30 C 6.834068 2.344119 3.602760 4.781272 4.368002 31 C 5.531432 1.355745 4.055088 3.669419 3.334522 32 H 8.284241 6.171247 6.162975 4.913770 3.115271 33 H 6.208574 2.657363 5.895566 4.683284 2.125866 34 H 4.138293 4.753231 5.717135 0.972631 3.451873 35 H 2.844977 2.359893 6.090175 3.348693 4.011224 36 H 2.442323 7.132993 10.547713 6.047577 6.851554 37 H 4.410410 8.649698 11.382973 6.625025 7.512739 38 H 6.752955 10.705179 12.721572 8.011343 9.059713 39 H 7.106796 9.642317 9.786822 5.758042 7.679765 40 H 4.915241 7.283054 7.966350 3.581167 5.776409 41 H 6.501206 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889141 43 H 7.270202 2.557605 4.499306 5.745326 5.020153 44 H 3.696795 2.323871 6.411458 3.345485 2.051426 45 H 3.625109 3.890307 6.706608 2.569113 2.057796 46 H 4.223713 4.805383 5.409530 2.567569 5.213885 47 H 3.538263 4.576921 6.401252 3.903425 5.931437 48 H 4.648445 3.724792 4.678698 3.272052 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688255 0.000000 9 N 9.807406 12.012480 7.606789 0.000000 10 C 1.318938 1.355924 6.152424 10.863499 0.000000 11 C 2.201354 1.318697 5.760592 11.720475 2.082982 12 C 2.440383 3.587346 3.289161 9.909911 3.468117 13 C 3.198078 4.419779 2.953779 9.960421 4.223937 14 C 4.643482 5.818234 2.463230 10.008117 5.715031 15 C 5.690865 6.889072 3.133058 10.287459 6.726612 16 C 4.972019 6.463538 1.301552 8.865629 6.189315 17 C 6.464018 8.097584 2.300816 7.744370 7.716438 18 C 5.741379 7.617622 1.376351 6.843714 7.045611 19 C 8.882914 11.095938 6.465033 1.159422 9.993394 20 C 6.221081 8.289314 2.455748 5.377766 7.516405 21 C 7.229912 9.255097 3.729633 4.819519 8.483105 22 C 7.972671 10.080328 4.867821 3.501363 9.181834 23 C 7.831308 10.037011 5.070820 2.586418 9.012312 24 C 6.911199 9.155784 4.228666 3.501534 8.108914 25 C 6.047569 8.245477 2.849233 4.820586 7.316577 26 C 3.620644 4.165661 4.409836 11.310035 4.258078 27 C 4.000018 4.543617 5.167237 11.523932 4.469555 28 C 4.962152 4.962520 6.509936 12.848227 5.123876 29 C 5.549443 5.068090 7.178517 13.908212 5.571910 30 C 5.279158 4.722384 6.658333 13.739683 5.397756 31 C 4.365624 4.258232 5.336281 12.502776 4.761123 32 H 2.094545 2.144705 6.883428 10.892615 1.077444 33 H 3.224353 2.147027 6.088853 12.467530 3.140560 34 H 3.498014 5.418123 1.960797 8.143182 4.745422 35 H 5.063222 5.866524 3.314886 10.914362 6.005705 36 H 7.351641 8.954625 3.340567 7.705719 8.582458 37 H 7.625982 9.512573 4.075953 5.620156 8.859105 38 H 8.842424 10.900130 5.825735 3.483232 10.019437 39 H 7.088651 9.347303 4.861776 3.484066 8.221068 40 H 5.504938 7.690628 2.492033 5.631934 6.768323 41 H 3.954043 4.919493 4.919187 10.748864 4.542406 42 H 6.460778 5.753891 8.246988 14.916043 6.337637 43 H 6.034428 5.190949 7.413506 14.629548 6.056145 44 H 3.283843 3.899636 3.763574 10.633542 4.107116 45 H 2.618755 4.195402 2.695800 8.930727 3.814721 46 H 5.622636 7.074981 2.924580 9.531936 6.711240 47 H 6.651825 7.841352 3.442854 10.486485 7.718124 48 H 5.879550 6.795511 4.132773 11.228131 6.760837 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439425 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866895 3.896908 2.549992 1.529058 0.000000 16 C 5.365663 2.892121 2.503784 1.499654 2.477765 17 C 7.054119 4.644539 4.772177 3.903883 4.682896 18 C 6.703048 4.263538 4.238303 3.656494 4.325980 19 C 10.730331 8.835813 8.880961 8.881367 9.192126 20 C 7.544463 5.242680 5.249703 4.912690 5.438169 21 C 8.531559 6.310145 6.508853 6.131032 6.725065 22 C 9.485629 7.381234 7.567788 7.321302 7.829377 23 C 9.563996 7.548535 7.584862 7.508279 7.869328 24 C 8.698218 6.686555 6.541147 6.558201 6.809124 25 C 7.652419 5.486396 5.286962 5.200039 5.508927 26 C 3.289890 2.527690 1.516852 2.516199 3.004240 27 C 4.023267 3.635920 2.525856 3.555029 3.567907 28 C 4.603731 4.771059 3.793516 4.696174 4.572020 29 C 4.615155 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383985 3.832053 4.406837 4.702391 31 C 3.266114 3.081879 2.546893 3.134103 3.707941 32 H 3.123195 4.454180 5.118829 6.635762 7.563466 33 H 1.077242 2.824330 3.702731 4.709140 5.898394 34 H 4.705307 2.636691 1.919508 2.479206 3.009011 35 H 4.634239 2.753524 2.157469 1.089601 2.153845 36 H 7.918678 5.584718 5.821915 4.936883 5.688577 37 H 8.707978 6.489843 6.815579 6.306849 7.009022 38 H 10.312035 8.254086 8.534789 8.253635 8.805207 39 H 9.001479 7.130660 6.869676 7.025292 7.144950 40 H 7.109789 4.979535 4.552081 4.566371 4.737731 41 H 4.532044 3.894882 2.722456 3.780313 3.654164 42 H 5.438540 6.153182 5.413634 6.115879 6.037337 43 H 4.437170 5.042143 4.676266 5.095442 5.453626 44 H 2.639065 1.086283 2.183298 2.663830 4.134527 45 H 3.272352 1.087347 2.157234 2.846548 4.213215 46 H 6.183940 4.175126 2.772160 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818476 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257943 6.734673 27 C 4.828071 7.187822 6.530110 10.533953 7.362845 28 C 6.071541 8.466843 7.874733 11.876800 8.739048 29 C 6.522948 8.911684 8.507785 12.898494 9.517753 30 C 5.829227 8.135197 7.910536 12.682027 9.047037 31 C 4.500166 6.782136 6.560226 11.426207 7.714653 32 H 7.059453 8.501918 7.733286 10.105409 8.039379 33 H 5.474016 7.182314 7.017437 11.440166 8.010607 34 H 2.469947 4.213729 3.203079 7.088032 3.802408 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718415 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032717 2.677066 4.580232 2.144417 41 H 4.847867 7.102470 6.268460 9.800985 6.920223 42 H 7.580137 9.971446 9.579790 13.920795 10.586202 43 H 6.474692 8.684831 8.601673 13.554861 9.808987 44 H 3.044558 4.662518 4.599556 9.535229 5.743957 45 H 2.631898 3.929974 3.455317 7.854215 4.314596 46 H 2.745155 4.782294 4.140396 8.473112 5.014339 47 H 2.699076 4.526464 4.395804 9.382345 5.560912 48 H 3.427887 5.713592 5.374941 10.150531 6.475027 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999348 7.884729 6.674157 27 C 8.706510 9.618790 9.369058 8.138625 7.046377 28 C 10.083501 11.000269 10.732587 9.483809 8.412463 29 C 10.820361 11.833876 11.693964 10.504734 9.356098 30 C 10.279676 11.387051 11.407482 10.316221 9.085436 31 C 8.923707 10.050476 10.126339 9.084724 7.825783 32 H 8.967044 9.530743 9.244693 8.346242 7.705363 33 H 8.978124 10.028439 10.214536 9.380146 8.252399 34 H 5.149007 6.027420 5.843901 4.703085 3.517490 35 H 6.802509 8.064229 8.377822 7.511467 6.139642 36 H 2.909787 4.235110 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286215 9.086841 8.704989 7.418138 6.423307 42 H 11.894916 12.899768 12.734086 11.525448 10.396532 43 H 10.990618 12.148201 12.253389 11.212082 9.951463 44 H 6.708051 7.877733 8.206513 7.445276 6.197454 45 H 5.310725 6.356153 6.568074 5.796483 4.630731 46 H 6.362609 7.338378 7.212616 6.061799 4.842088 47 H 6.749157 7.894668 8.044849 7.085361 5.784773 48 H 7.780641 8.868288 8.852740 7.736767 6.467224 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138032 5.137000 5.711909 6.258429 6.254043 33 H 3.394605 4.308542 4.738291 4.449522 3.558685 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234982 8.256505 9.528797 9.938566 9.113649 37 H 8.326342 9.154233 10.513602 11.135865 10.472990 38 H 10.034454 10.646291 12.028681 12.830233 12.335271 39 H 8.100614 8.172245 9.469100 10.584153 10.535687 40 H 5.845243 6.097175 7.445380 8.444292 8.269838 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899034 4.197837 5.176410 5.237202 4.263607 45 H 3.443740 4.433332 5.668829 6.124741 5.451743 46 H 3.360043 3.611666 4.716545 5.485217 5.324336 47 H 3.995924 4.610997 5.522543 5.912966 5.448127 48 H 2.664142 3.038842 3.795238 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716724 0.000000 33 H 2.932526 4.152789 0.000000 34 H 4.416178 5.389057 5.246794 0.000000 35 H 2.804369 7.004378 4.399139 3.488491 0.000000 36 H 7.763777 9.349401 8.016276 5.250119 5.199814 37 H 9.098925 9.416135 9.050804 5.696617 6.828912 38 H 10.984144 10.352292 10.832855 7.057464 8.936650 39 H 9.376961 8.350203 9.752568 4.963615 8.038001 40 H 7.066944 7.169704 7.724428 2.690506 5.584986 41 H 3.358331 5.064356 5.007900 3.154417 4.414021 42 H 3.376739 6.941910 5.223301 6.904351 5.947249 43 H 2.129389 6.932690 3.785523 6.532424 4.530593 44 H 2.972101 5.153432 2.541032 3.533785 2.451126 45 H 4.130979 4.682546 3.704988 2.395653 3.255616 46 H 4.353293 7.438525 6.392373 2.552608 3.054035 47 H 4.500944 8.579556 6.691696 3.836883 2.508507 48 H 3.199558 7.594914 5.775286 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263482 0.000000 38 H 4.686113 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175725 8.844699 10.138038 7.347792 5.422101 42 H 10.993772 12.213865 13.900899 11.566150 9.465808 43 H 9.610532 11.099378 13.062749 11.485295 9.182108 44 H 5.522506 6.719719 8.685231 7.982769 5.776851 45 H 4.826566 5.503565 7.206814 6.318145 4.271908 46 H 5.799916 6.801973 8.358390 6.287452 3.971020 47 H 5.429642 6.936457 8.818259 7.500060 5.133446 48 H 6.718184 8.072323 9.856945 7.990571 5.625216 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657836 6.246666 4.715720 0.000000 45 H 4.478371 7.181624 6.118492 1.767061 0.000000 46 H 3.371372 6.436871 6.187920 4.651679 4.332074 47 H 4.720074 6.816394 6.074733 4.766620 4.906489 48 H 3.315712 5.103961 4.705253 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631161124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232636299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000018 0.000006 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3443. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000130 0.000005778 0.000002248 2 9 0.000002915 0.000004349 0.000002041 3 9 -0.000002833 -0.000002476 -0.000001288 4 8 -0.000001095 -0.000001345 -0.000000644 5 7 0.000004898 -0.000001172 0.000000041 6 7 0.000004750 -0.000003812 -0.000000920 7 7 0.000007334 -0.000003101 -0.000000349 8 7 -0.000001456 0.000001284 0.000000340 9 7 -0.000003660 -0.000007525 -0.000003349 10 6 0.000006313 -0.000004927 -0.000001031 11 6 0.000006527 -0.000000877 0.000000370 12 6 0.000003191 0.000000548 0.000000623 13 6 0.000000262 0.000000711 0.000000321 14 6 -0.000001155 0.000003228 0.000001128 15 6 -0.000004121 0.000003429 0.000000840 16 6 -0.000000953 0.000003224 0.000001137 17 6 -0.000000261 0.000004111 0.000001553 18 6 -0.000001086 0.000001740 0.000000549 19 6 -0.000003261 -0.000005938 -0.000002722 20 6 -0.000001642 -0.000000226 -0.000000267 21 6 -0.000000867 -0.000000006 -0.000000119 22 6 -0.000001385 -0.000001876 -0.000000895 23 6 -0.000002668 -0.000004026 -0.000001899 24 6 -0.000003472 -0.000004261 -0.000002047 25 6 -0.000002937 -0.000002381 -0.000001258 26 6 0.000000204 0.000000824 0.000000342 27 6 -0.000001292 -0.000000895 -0.000000517 28 6 -0.000001357 -0.000000819 -0.000000444 29 6 -0.000000099 0.000001021 0.000000377 30 6 0.000001353 0.000002779 0.000001208 31 6 0.000001408 0.000002680 0.000001193 32 1 0.000006704 -0.000006792 -0.000001848 33 1 0.000006978 0.000000885 0.000001192 34 1 -0.000001352 -0.000001198 -0.000000627 35 1 -0.000000126 0.000004828 0.000001854 36 1 0.000000139 0.000004944 0.000001942 37 1 0.000000186 0.000001616 0.000000650 38 1 -0.000000772 -0.000001697 -0.000000743 39 1 -0.000004499 -0.000005905 -0.000002822 40 1 -0.000003561 -0.000002550 -0.000001417 41 1 -0.000002363 -0.000002302 -0.000001183 42 1 -0.000000213 0.000001036 0.000000367 43 1 0.000002443 0.000004190 0.000001920 44 1 0.000004096 0.000002395 0.000001413 45 1 0.000003185 0.000000074 0.000000418 46 1 -0.000005131 0.000001781 0.000000084 47 1 -0.000005082 0.000005112 0.000001381 48 1 -0.000004316 0.000003542 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007525 RMS 0.000002833 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 0.000000019 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= -3.64D-11 DEPred=-2.49D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.99953784D-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= 2.22221172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.615897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902633 8.103279 6.707130 2 9 0 -1.697539 11.031074 3.033328 3 9 0 2.321370 9.169079 -0.074002 4 8 0 1.177219 8.315195 4.492721 5 7 0 1.079591 11.286782 4.980640 6 7 0 2.365604 11.070316 5.324543 7 7 0 2.158118 13.025404 4.211694 8 7 0 -0.480596 7.326322 6.511784 9 7 0 3.577261 4.015164 12.028420 10 6 0 2.968215 12.140235 4.843160 11 6 0 0.976814 12.448668 4.315898 12 6 0 0.046934 10.313843 5.240964 13 6 0 0.063464 9.133603 4.239662 14 6 0 -1.258227 8.319400 4.395988 15 6 0 -1.262762 7.089751 3.487164 16 6 0 -1.428025 7.895491 5.824425 17 6 0 -2.170555 7.374859 8.072372 18 6 0 -0.877251 7.027810 7.795489 19 6 0 2.820837 4.525235 11.312941 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209556 6.270294 10.078506 22 6 0 0.686221 5.659426 10.933964 23 6 0 1.889847 5.153203 10.432468 24 6 0 2.181552 5.265164 9.070340 25 6 0 1.275841 5.875776 8.223208 26 6 0 0.192925 9.629565 2.812042 27 6 0 1.221434 9.171282 1.995195 28 6 0 1.317938 9.627577 0.693813 29 6 0 0.424517 10.533193 0.153493 30 6 0 -0.603794 11.000372 0.960246 31 6 0 -0.697580 10.542477 2.259120 32 1 0 4.028984 12.289537 4.958768 33 1 0 0.036838 12.824728 3.947830 34 1 0 0.991241 7.853605 5.328399 35 1 0 -2.085155 8.975310 4.125428 36 1 0 -2.727371 7.232267 8.982116 37 1 0 -1.127917 6.671724 10.482410 38 1 0 0.464202 5.577254 11.987850 39 1 0 3.110980 4.872918 8.683939 40 1 0 1.495151 5.957218 7.169210 41 1 0 1.937577 8.464193 2.381879 42 1 0 0.535072 10.864587 -0.868049 43 1 0 -1.328196 11.713697 0.596331 44 1 0 -0.907533 10.831554 5.209671 45 1 0 0.199277 9.921137 6.243410 46 1 0 -0.412465 6.452165 3.721731 47 1 0 -2.178392 6.518453 3.627671 48 1 0 -1.197899 7.387584 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646903 4.215455 4.784679 0.000000 5 N 5.382710 3.401450 5.619260 3.012960 0.000000 6 N 6.202353 4.664798 5.723718 3.113660 1.348688 7 N 7.487704 4.497998 5.767588 4.819461 2.185704 8 N 2.551095 5.225494 7.390489 2.793355 4.523696 9 N 9.328336 12.568142 13.213959 9.002068 10.430053 10 C 7.364663 5.125914 5.781406 4.238090 2.077062 11 C 6.296865 3.287359 5.642229 4.142105 1.342544 12 C 3.966886 2.903664 5.893420 2.414955 1.442483 13 C 3.993457 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822639 15 C 3.752945 3.991118 5.463653 2.909702 5.033106 16 C 1.731130 4.206512 7.104325 2.955822 4.301275 17 C 1.711847 6.243686 9.474176 4.990564 5.951924 18 C 2.538372 6.275123 8.760427 4.097131 5.467307 19 C 8.171536 11.458344 12.307608 7.973749 9.425948 20 C 3.975418 7.546992 9.488119 4.770625 6.242811 21 C 4.688142 8.632129 10.857345 6.107844 7.267413 22 C 6.059573 9.846673 11.669049 6.984540 8.201461 23 C 6.748997 10.107719 11.256082 6.766581 8.246196 24 C 6.283996 9.205356 9.943796 5.591598 7.362055 25 C 4.971912 7.896387 8.987917 4.458365 6.311240 26 C 5.204204 2.363694 3.615463 2.349699 2.869732 27 C 6.352235 3.613441 2.343382 2.640545 3.661740 28 C 7.503112 4.066477 1.344111 4.021673 4.602896 29 C 7.741096 3.611712 2.347469 4.931022 4.929337 30 C 6.834068 2.344119 3.602761 4.781272 4.367995 31 C 5.531432 1.355745 4.055088 3.669419 3.334516 32 H 8.284252 6.171233 6.162952 4.913772 3.115271 33 H 6.208567 2.657362 5.895590 4.683296 2.125866 34 H 4.138296 4.753230 5.717136 0.972631 3.451875 35 H 2.844977 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132991 10.547715 6.047580 6.851559 37 H 4.410409 8.649695 11.382978 6.625030 7.512744 38 H 6.752954 10.705174 12.721578 8.011347 9.059714 39 H 7.106797 9.642310 9.786828 5.758039 7.679754 40 H 4.915242 7.283049 7.966354 3.581163 5.776399 41 H 6.501207 4.497481 2.583701 2.248555 3.931502 42 H 8.765042 4.498112 2.587686 5.970729 5.889134 43 H 7.270202 2.557605 4.499306 5.745326 5.020145 44 H 3.696795 2.323873 6.411460 3.345485 2.051426 45 H 3.625120 3.890308 6.706605 2.569111 2.057796 46 H 4.223710 4.805385 5.409535 2.567568 5.213886 47 H 3.538258 4.576921 6.401254 3.903424 5.931436 48 H 4.648442 3.724795 4.678699 3.272050 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850555 6.688255 0.000000 9 N 9.807408 12.012477 7.606790 0.000000 10 C 1.318938 1.355924 6.152427 10.863502 0.000000 11 C 2.201354 1.318697 5.760589 11.720466 2.082982 12 C 2.440383 3.587346 3.289156 9.909900 3.468117 13 C 3.198074 4.419782 2.953777 9.960419 4.223935 14 C 4.643481 5.818234 2.463231 10.008118 5.715029 15 C 5.690861 6.889073 3.133062 10.287467 6.726610 16 C 4.972024 6.463538 1.301552 8.865629 6.189319 17 C 6.464032 8.097586 2.300816 7.744369 7.716448 18 C 5.741388 7.617623 1.376351 6.843714 7.045619 19 C 8.882918 11.095935 6.465034 1.159422 9.993398 20 C 6.221090 8.289314 2.455748 5.377766 7.516413 21 C 7.229926 9.255100 3.729633 4.819519 8.483118 22 C 7.972683 10.080329 4.867822 3.501363 9.181846 23 C 7.831313 10.037009 5.070820 2.586418 9.012317 24 C 6.911198 9.155780 4.228666 3.501534 8.108914 25 C 6.047569 8.245474 2.849233 4.820586 7.316577 26 C 3.620631 4.165661 4.409835 11.310034 4.258069 27 C 4.000002 4.543621 5.167239 11.523935 4.469545 28 C 4.962133 4.962520 6.509937 12.848231 5.123861 29 C 5.549422 5.068084 7.178518 13.908213 5.571891 30 C 5.279139 4.722374 6.658332 13.739681 5.397737 31 C 4.365608 4.258225 5.336280 12.502773 4.761108 32 H 2.094546 2.144705 6.883434 10.892625 1.077444 33 H 3.224353 2.147026 6.088847 12.467516 3.140560 34 H 3.498016 5.418130 1.960799 8.143182 4.745427 35 H 5.063219 5.866520 3.314885 10.914362 6.005701 36 H 7.351657 8.954628 3.340567 7.705719 8.582471 37 H 7.626001 9.512578 4.075953 5.620156 8.859122 38 H 8.842439 10.900133 5.825735 3.483232 10.019451 39 H 7.088644 9.347297 4.861777 3.484066 8.221063 40 H 5.504930 7.690622 2.492034 5.631934 6.768318 41 H 3.954031 4.919502 4.919190 10.748869 4.542401 42 H 6.460756 5.753885 8.246989 14.916046 6.337616 43 H 6.034409 5.190935 7.413505 14.629545 6.056124 44 H 3.283844 3.899635 3.763565 10.633527 4.107116 45 H 2.618759 4.195402 2.695796 8.930713 3.814723 46 H 5.622633 7.074986 2.924584 9.531945 6.711241 47 H 6.651822 7.841352 3.442858 10.486495 7.718123 48 H 5.879541 6.795512 4.132775 11.228138 6.760831 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439430 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866898 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503784 1.499654 2.477765 17 C 7.054117 4.644540 4.772178 3.903883 4.682895 18 C 6.703045 4.263534 4.238303 3.656494 4.325982 19 C 10.730323 8.835803 8.880959 8.881368 9.192133 20 C 7.544458 5.242674 5.249702 4.912691 5.438173 21 C 8.531555 6.310141 6.508853 6.131032 6.725068 22 C 9.485624 7.381229 7.567788 7.321303 7.829381 23 C 9.563989 7.548526 7.584860 7.508280 7.869334 24 C 8.698209 6.686544 6.541144 6.558202 6.809132 25 C 7.652411 5.486386 5.286958 5.200040 5.508934 26 C 3.289895 2.527690 1.516852 2.516200 3.004241 27 C 4.023277 3.635920 2.525856 3.555029 3.567909 28 C 4.603740 4.771058 3.793516 4.696175 4.572022 29 C 4.615159 5.106178 4.334281 5.072600 5.081099 30 C 3.981995 4.383984 3.832053 4.406838 4.702394 31 C 3.266113 3.081878 2.546893 3.134103 3.707943 32 H 3.123195 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824330 3.702739 4.709142 5.898401 34 H 4.705313 2.636689 1.919508 2.479206 3.009011 35 H 4.634237 2.753524 2.157469 1.089601 2.153845 36 H 7.918675 5.584720 5.821916 4.936883 5.688576 37 H 8.707976 6.489842 6.815580 6.306849 7.009022 38 H 10.312030 8.254081 8.534789 8.253636 8.805210 39 H 9.001469 7.130646 6.869672 7.025293 7.144959 40 H 7.109781 4.979522 4.552076 4.566372 4.737740 41 H 4.532057 3.894882 2.722456 3.780313 3.654164 42 H 5.438543 6.153181 5.413634 6.115880 6.037340 43 H 4.437165 5.042142 4.676266 5.095443 5.453629 44 H 2.639063 1.086283 2.183298 2.663828 4.134526 45 H 3.272351 1.087347 2.157234 2.846550 4.213217 46 H 6.183946 4.175126 2.772160 2.157894 1.088367 47 H 6.752513 4.686126 3.498494 2.163429 1.088348 48 H 5.818481 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191996 5.722687 10.257943 6.734673 27 C 4.828072 7.187824 6.530112 10.533956 7.362847 28 C 6.071542 8.466845 7.874735 11.876804 8.739050 29 C 6.522949 8.911685 8.507785 12.898495 9.517754 30 C 5.829227 8.135197 7.910535 12.682026 9.047036 31 C 4.500166 6.782136 6.560225 11.426204 7.714652 32 H 7.059458 8.501933 7.733298 10.105419 8.039392 33 H 5.474012 7.182305 7.017428 11.440153 8.010596 34 H 2.469948 4.213732 3.203082 7.088033 3.802410 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032717 2.677066 4.580232 2.144417 41 H 4.847868 7.102472 6.268463 9.800990 6.920227 42 H 7.580138 9.971446 9.579791 13.920798 10.586203 43 H 6.474692 8.684830 8.601672 13.554858 9.808985 44 H 3.044552 4.662512 4.599548 9.535214 5.743945 45 H 2.631901 3.929980 3.455315 7.854201 4.314590 46 H 2.745155 4.782293 4.140398 8.473120 5.014344 47 H 2.699077 4.526463 4.395807 9.382355 5.560917 48 H 3.427887 5.713591 5.374943 10.150538 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053782 8.999348 7.884728 6.674156 27 C 8.706513 9.618793 9.369061 8.138628 7.046379 28 C 10.083504 11.000273 10.732591 9.483812 8.412465 29 C 10.820362 11.833878 11.693965 10.504736 9.356099 30 C 10.279675 11.387050 11.407481 10.316220 9.085435 31 C 8.923705 10.050474 10.126336 9.084721 7.825780 32 H 8.967063 9.530761 9.244704 8.346247 7.705368 33 H 8.978113 10.028426 10.214523 9.380134 8.252389 34 H 5.149010 6.027423 5.843902 4.703083 3.517488 35 H 6.802508 8.064228 8.377822 7.511467 6.139642 36 H 2.909786 4.235109 5.267327 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286220 9.086847 8.704994 7.418142 6.423311 42 H 11.894917 12.899770 12.734088 11.525450 10.396534 43 H 10.990615 12.148199 12.253386 11.212080 9.951461 44 H 6.708041 7.877722 8.206498 7.445261 6.197440 45 H 5.310722 6.356147 6.568062 5.796467 4.630717 46 H 6.362612 7.338383 7.212623 6.061808 4.842096 47 H 6.749160 7.894673 8.044858 7.085372 5.784783 48 H 7.780643 8.868291 8.852746 7.736774 6.467230 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138019 5.136985 5.711886 6.258402 6.254019 33 H 3.394620 4.308563 4.738313 4.449541 3.558699 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234983 8.256507 9.528799 9.938566 9.113649 37 H 8.326343 9.154237 10.513606 11.135866 10.472989 38 H 10.034455 10.646295 12.028685 12.830235 12.335270 39 H 8.100612 8.172246 9.469102 10.584154 10.535686 40 H 5.845241 6.097176 7.445382 8.444293 8.269837 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237204 4.263610 45 H 3.443740 4.433330 5.668827 6.124739 5.451742 46 H 3.360045 3.611669 4.716548 5.485222 5.324340 47 H 3.995924 4.610998 5.522545 5.912968 5.448129 48 H 2.664142 3.038842 3.795240 4.214884 3.949857 31 32 33 34 35 31 C 0.000000 32 H 5.716706 0.000000 33 H 2.932538 4.152789 0.000000 34 H 4.416178 5.389063 5.246800 0.000000 35 H 2.804369 7.004373 4.399137 3.488492 0.000000 36 H 7.763776 9.349419 8.016265 5.250122 5.199813 37 H 9.098924 9.416159 9.050793 5.696622 6.828911 38 H 10.984142 10.352314 10.832841 7.057467 8.936649 39 H 9.376958 8.350201 9.752557 4.963612 8.038002 40 H 7.066941 7.169702 7.724419 2.690501 5.584987 41 H 3.358331 5.064346 5.007921 3.154418 4.414021 42 H 3.376739 6.941880 5.223320 6.904351 5.947249 43 H 2.129389 6.932664 3.785532 6.532424 4.530593 44 H 2.972103 5.153432 2.541028 3.533782 2.451125 45 H 4.130979 4.682550 3.704985 2.395650 3.255621 46 H 4.353295 7.438525 6.392383 2.552609 3.054035 47 H 4.500945 8.579554 6.691700 3.836884 2.508506 48 H 3.199561 7.594906 5.775296 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465972 0.000000 41 H 8.175727 8.844705 10.138045 7.347796 5.422104 42 H 10.993772 12.213867 13.900901 11.566152 9.465809 43 H 9.610530 11.099376 13.062746 11.485293 9.182106 44 H 5.522501 6.719712 8.685220 7.982752 5.776836 45 H 4.826573 5.503567 7.206810 6.318126 4.271890 46 H 5.799914 6.801974 8.358394 6.287464 3.971031 47 H 5.429640 6.936457 8.818263 7.500073 5.133459 48 H 6.718183 8.072324 9.856948 7.990579 5.625223 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246669 4.715722 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371374 6.436876 6.187924 4.651678 4.332074 47 H 4.720075 6.816397 6.074736 4.766618 4.906492 48 H 3.315710 5.103964 4.705257 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632694708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234169844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000007 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2828 28. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000143 0.000005776 0.000002266 2 9 0.000002933 0.000004330 0.000002031 3 9 -0.000002814 -0.000002483 -0.000001293 4 8 -0.000001080 -0.000001365 -0.000000664 5 7 0.000004726 -0.000001341 0.000000076 6 7 0.000004618 -0.000003706 -0.000000846 7 7 0.000007535 -0.000003129 -0.000000390 8 7 -0.000001447 0.000001291 0.000000292 9 7 -0.000003618 -0.000007570 -0.000003318 10 6 0.000006328 -0.000004765 -0.000001100 11 6 0.000006606 -0.000000995 0.000000415 12 6 0.000003231 0.000000613 0.000000624 13 6 0.000000205 0.000000791 0.000000323 14 6 -0.000001141 0.000003211 0.000001102 15 6 -0.000004117 0.000003423 0.000000827 16 6 -0.000000934 0.000003242 0.000001141 17 6 -0.000000270 0.000004136 0.000001580 18 6 -0.000001126 0.000001744 0.000000540 19 6 -0.000003423 -0.000005814 -0.000002869 20 6 -0.000001635 -0.000000227 -0.000000290 21 6 -0.000000853 -0.000000015 -0.000000051 22 6 -0.000001269 -0.000001926 -0.000000919 23 6 -0.000002631 -0.000004062 -0.000001821 24 6 -0.000003488 -0.000004281 -0.000001935 25 6 -0.000002915 -0.000002396 -0.000001276 26 6 0.000000140 0.000000845 0.000000345 27 6 -0.000001329 -0.000000874 -0.000000477 28 6 -0.000001378 -0.000000779 -0.000000502 29 6 -0.000000107 0.000001011 0.000000396 30 6 0.000001347 0.000002751 0.000001258 31 6 0.000001472 0.000002627 0.000001184 32 1 0.000006671 -0.000006796 -0.000001835 33 1 0.000006946 0.000000893 0.000001152 34 1 -0.000001355 -0.000001207 -0.000000625 35 1 -0.000000110 0.000004818 0.000001859 36 1 0.000000141 0.000004940 0.000001936 37 1 0.000000174 0.000001631 0.000000645 38 1 -0.000000778 -0.000001683 -0.000000777 39 1 -0.000004515 -0.000005908 -0.000002837 40 1 -0.000003571 -0.000002550 -0.000001431 41 1 -0.000002334 -0.000002318 -0.000001169 42 1 -0.000000213 0.000001029 0.000000371 43 1 0.000002438 0.000004187 0.000001911 44 1 0.000004150 0.000002393 0.000001426 45 1 0.000003178 0.000000074 0.000000399 46 1 -0.000005135 0.000001783 0.000000082 47 1 -0.000005081 0.000005113 0.000001382 48 1 -0.000004316 0.000003538 0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007570 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000034 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= 1.91D-11 DEPred=-1.62D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.56228614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 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0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.423036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103304 6.707143 2 9 0 -1.697556 11.031062 3.033305 3 9 0 2.321383 9.169072 -0.073989 4 8 0 1.177220 8.315222 4.492736 5 7 0 1.079577 11.286799 4.980645 6 7 0 2.365578 11.070347 5.324603 7 7 0 2.158128 13.025401 4.211688 8 7 0 -0.480595 7.326326 6.511785 9 7 0 3.577259 4.015121 12.028393 10 6 0 2.968204 12.140254 4.843212 11 6 0 0.976822 12.448666 4.315866 12 6 0 0.046914 10.313864 5.240959 13 6 0 0.063459 9.133617 4.239665 14 6 0 -1.258227 8.319404 4.395992 15 6 0 -1.262749 7.089751 3.487173 16 6 0 -1.428023 7.895500 5.824431 17 6 0 -2.170545 7.374883 8.072384 18 6 0 -0.877245 7.027821 7.795493 19 6 0 2.820837 4.525203 11.312920 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209539 6.270307 10.078508 22 6 0 0.686236 5.659428 10.933960 23 6 0 1.889849 5.153182 10.432454 24 6 0 2.181542 5.265132 9.070323 25 6 0 1.275832 5.875755 8.223197 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221439 9.171286 1.995204 28 6 0 1.317944 9.627569 0.693817 29 6 0 0.424517 10.533171 0.153484 30 6 0 -0.603802 11.000349 0.960228 31 6 0 -0.697589 10.542466 2.259106 32 1 0 4.028968 12.289562 4.958855 33 1 0 0.036858 12.824711 3.947752 34 1 0 0.991239 7.853629 5.328412 35 1 0 -2.085159 8.975307 4.125427 36 1 0 -2.727357 7.232297 8.982131 37 1 0 -1.127889 6.671755 10.482420 38 1 0 0.464228 5.577265 11.987849 39 1 0 3.110959 4.872868 8.683914 40 1 0 1.495132 5.957188 7.169196 41 1 0 1.937586 8.464207 2.381897 42 1 0 0.535073 10.864555 -0.868061 43 1 0 -1.328209 11.713663 0.596303 44 1 0 -0.907552 10.831575 5.209647 45 1 0 0.199241 9.921165 6.243409 46 1 0 -0.412447 6.452174 3.721744 47 1 0 -2.178374 6.518445 3.627683 48 1 0 -1.197889 7.387579 2.442203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382690 3.401470 5.619267 3.012948 0.000000 6 N 6.202315 4.664831 5.723774 3.113665 1.348688 7 N 7.487693 4.498029 5.767578 4.819435 2.185705 8 N 2.551095 5.225504 7.390481 2.793354 4.523701 9 N 9.328335 12.568163 13.213935 9.002065 10.430076 10 C 7.364633 5.125952 5.781449 4.238080 2.077062 11 C 6.296862 3.287378 5.642198 4.142077 1.342544 12 C 3.966869 2.903667 5.893422 2.414954 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752957 3.991114 5.463648 2.909706 5.033106 16 C 1.731130 4.206516 7.104321 2.955820 4.301272 17 C 1.711847 6.243691 9.474170 4.990555 5.951909 18 C 2.538372 6.275132 8.760418 4.097125 5.467305 19 C 8.171536 11.458364 12.307585 7.973746 9.425968 20 C 3.975418 7.547006 9.488106 4.770620 6.242817 21 C 4.688144 8.632142 10.857329 6.107833 7.267408 22 C 6.059574 9.846689 11.669029 6.984531 8.201463 23 C 6.748997 10.107737 11.256062 6.766578 8.246212 24 C 6.283995 9.205375 9.943778 5.591601 7.362083 25 C 4.971910 7.896404 8.987903 4.458369 6.311264 26 C 5.204200 2.363694 3.615463 2.349699 2.869741 27 C 6.352232 3.613441 2.343382 2.640544 3.661745 28 C 7.503110 4.066477 1.344111 4.021672 4.602907 29 C 7.741096 3.611711 2.347469 4.931022 4.929355 30 C 6.834068 2.344118 3.602760 4.781272 4.368016 31 C 5.531430 1.355745 4.055088 3.669419 3.334535 32 H 8.284215 6.171275 6.163020 4.913767 3.115271 33 H 6.208581 2.657363 5.895519 4.683260 2.125865 34 H 4.138286 4.753232 5.717133 0.972631 3.451869 35 H 2.844977 2.359893 6.090176 3.348694 4.011227 36 H 2.442323 7.132996 10.547709 6.047571 6.851541 37 H 4.410412 8.649704 11.382962 6.625014 7.512727 38 H 6.752957 10.705189 12.721558 8.011335 9.059710 39 H 7.106795 9.642331 9.786810 5.758048 7.679794 40 H 4.915238 7.283066 7.966342 3.581177 5.776434 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765043 4.498112 2.587686 5.970729 5.889153 43 H 7.270202 2.557605 4.499306 5.745326 5.020169 44 H 3.696792 2.323868 6.411454 3.345486 2.051427 45 H 3.625084 3.890306 6.706612 2.569115 2.057795 46 H 4.223722 4.805380 5.409523 2.567571 5.213882 47 H 3.538275 4.576919 6.401250 3.903427 5.931437 48 H 4.648452 3.724787 4.678697 3.272056 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850546 6.688255 0.000000 9 N 9.807405 12.012492 7.606788 0.000000 10 C 1.318938 1.355924 6.152418 10.863497 0.000000 11 C 2.201354 1.318696 5.760598 11.720496 2.082982 12 C 2.440382 3.587346 3.289172 9.909933 3.468117 13 C 3.198088 4.419774 2.953781 9.960426 4.223941 14 C 4.643487 5.818234 2.463229 10.008114 5.715034 15 C 5.690874 6.889068 3.133051 10.287443 6.726617 16 C 4.972011 6.463536 1.301552 8.865628 6.189308 17 C 6.463990 8.097576 2.300816 7.744370 7.716414 18 C 5.741361 7.617619 1.376351 6.843714 7.045596 19 C 8.882911 11.095947 6.465032 1.159422 9.993390 20 C 6.221067 8.289315 2.455748 5.377765 7.516393 21 C 7.229884 9.255092 3.729633 4.819518 8.483081 22 C 7.972648 10.080326 4.867821 3.501363 9.181814 23 C 7.831302 10.037018 5.070819 2.586418 9.012305 24 C 6.911208 9.155799 4.228665 3.501533 8.108921 25 C 6.047576 8.245489 2.849232 4.820586 7.316582 26 C 3.620670 4.165661 4.409836 11.310035 4.258097 27 C 4.000048 4.543610 5.167234 11.523924 4.469576 28 C 4.962189 4.962518 6.509932 12.848218 5.123906 29 C 5.549482 5.068100 7.178515 13.908207 5.571948 30 C 5.279194 4.722402 6.658334 13.739686 5.397793 31 C 4.365653 4.258246 5.336284 12.502781 4.761152 32 H 2.094545 2.144705 6.883419 10.892602 1.077444 33 H 3.224353 2.147027 6.088864 12.467561 3.140560 34 H 3.498013 5.418111 1.960795 8.143181 4.745415 35 H 5.063228 5.866531 3.314886 10.914362 6.005712 36 H 7.351607 8.954616 3.340567 7.705720 8.582430 37 H 7.625942 9.512560 4.075952 5.620156 8.859070 38 H 8.842394 10.900124 5.825734 3.483232 10.019409 39 H 7.088675 9.347325 4.861775 3.484065 8.221087 40 H 5.504961 7.690647 2.492032 5.631934 6.768341 41 H 3.954069 4.919478 4.919182 10.748851 4.542418 42 H 6.460819 5.753904 8.246986 14.916037 6.337678 43 H 6.034463 5.190974 7.413509 14.629554 6.056185 44 H 3.283841 3.899639 3.763593 10.633574 4.107116 45 H 2.618747 4.195403 2.695810 8.930756 3.814716 46 H 5.622642 7.074971 2.924572 9.531915 6.711240 47 H 6.651831 7.841351 3.442844 10.486462 7.718129 48 H 5.879567 6.795510 4.132767 11.228115 6.760849 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439417 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866888 3.896907 2.549992 1.529058 0.000000 16 C 5.365665 2.892121 2.503783 1.499654 2.477765 17 C 7.054120 4.644534 4.772174 3.903883 4.682899 18 C 6.703054 4.263543 4.238303 3.656494 4.325976 19 C 10.730350 8.835834 8.880965 8.881364 9.192110 20 C 7.544473 5.242692 5.249705 4.912689 5.438161 21 C 8.531566 6.310151 6.508852 6.131031 6.725060 22 C 9.485640 7.381245 7.567789 7.321301 7.829368 23 C 9.564013 7.548554 7.584866 7.508277 7.869314 24 C 8.698239 6.686581 6.541154 6.558198 6.809107 25 C 7.652437 5.486419 5.286969 5.200036 5.508911 26 C 3.289879 2.527691 1.516852 2.516199 3.004238 27 C 4.023248 3.635921 2.525856 3.555029 3.567906 28 C 4.603714 4.771060 3.793516 4.696174 4.572017 29 C 4.615147 5.106181 4.334281 5.072599 5.081092 30 C 3.981997 4.383988 3.832053 4.406836 4.702386 31 C 3.266115 3.081881 2.546894 3.134103 3.707937 32 H 3.123194 4.454179 5.118836 6.635766 7.563474 33 H 1.077242 2.824330 3.702715 4.709135 5.898379 34 H 4.705297 2.636694 1.919509 2.479204 3.009008 35 H 4.634243 2.753522 2.157468 1.089601 2.153845 36 H 7.918679 5.584712 5.821911 4.936883 5.688581 37 H 8.707979 6.489841 6.815574 6.306849 7.009021 38 H 10.312043 8.254093 8.534788 8.253634 8.805200 39 H 9.001505 7.130691 6.869686 7.025288 7.144929 40 H 7.109811 4.979564 4.552092 4.566368 4.737710 41 H 4.532020 3.894882 2.722456 3.780313 3.654164 42 H 5.438533 6.153184 5.413634 6.115878 6.037332 43 H 4.437178 5.042145 4.676267 5.095442 5.453621 44 H 2.639070 1.086283 2.183298 2.663834 4.134529 45 H 3.272356 1.087347 2.157234 2.846542 4.213212 46 H 6.183928 4.175126 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818468 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218343 0.000000 21 C 4.714142 3.014990 2.496361 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828070 7.187818 6.530106 10.533945 7.362840 28 C 6.071540 8.466841 7.874729 11.876791 8.739042 29 C 6.522948 8.911683 8.507783 12.898490 9.517750 30 C 5.829227 8.135198 7.910537 12.682030 9.047039 31 C 4.500167 6.782137 6.560228 11.426212 7.714657 32 H 7.059444 8.501887 7.733263 10.105394 8.039358 33 H 5.474022 7.182328 7.017452 11.440196 8.010627 34 H 2.469943 4.213722 3.203074 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718418 2.721981 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847864 7.102464 6.268453 9.800972 6.920214 42 H 7.580137 9.971445 9.579788 13.920790 10.586199 43 H 6.474693 8.684833 8.601676 13.554867 9.808991 44 H 3.044567 4.662525 4.599573 9.535259 5.743980 45 H 2.631891 3.929960 3.455319 7.854242 4.314610 46 H 2.745156 4.782297 4.140392 8.473092 5.014329 47 H 2.699076 4.526468 4.395798 9.382323 5.560900 48 H 3.427887 5.713594 5.374938 10.150516 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053781 8.999349 7.884732 6.674160 27 C 8.706503 9.618782 9.369051 8.138621 7.046374 28 C 10.083493 11.000261 10.732579 9.483802 8.412457 29 C 10.820358 11.833873 11.693960 10.504732 9.356096 30 C 10.279678 11.387053 11.407485 10.316224 9.085439 31 C 8.923709 10.050480 10.126344 9.084730 7.825789 32 H 8.967007 9.530709 9.244675 8.346242 7.705362 33 H 8.978146 10.028464 10.214563 9.380173 8.252423 34 H 5.148999 6.027414 5.843899 4.703088 3.517493 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286203 9.086828 8.704977 7.418129 6.423300 42 H 11.894912 12.899764 12.734081 11.525444 10.396529 43 H 10.990622 12.148207 12.253395 11.212088 9.951468 44 H 6.708070 7.877756 8.206541 7.445308 6.197484 45 H 5.310730 6.356166 6.568098 5.796516 4.630762 46 H 6.362602 7.338366 7.212598 6.061777 4.842068 47 H 6.749150 7.894656 8.044830 7.085336 5.784750 48 H 7.780636 8.868280 8.852727 7.736751 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138057 5.137032 5.711953 6.258480 6.254090 33 H 3.394575 4.308502 4.738248 4.449484 3.558657 34 H 3.181728 3.591586 4.973235 5.854998 5.614894 35 H 2.709740 3.938254 4.876730 4.949923 4.039022 36 H 7.234980 8.256502 9.528795 9.938565 9.113650 37 H 8.326338 9.154225 10.513595 11.135861 10.472990 38 H 10.034452 10.646282 12.028672 12.830229 12.335273 39 H 8.100619 8.172241 9.469094 10.584150 10.535691 40 H 5.845248 6.097174 7.445376 8.444291 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899031 4.197834 5.176406 5.237197 4.263603 45 H 3.443742 4.433335 5.668833 6.124744 5.451744 46 H 3.360039 3.611661 4.716538 5.485210 5.324329 47 H 3.995923 4.610996 5.522541 5.912962 5.448124 48 H 2.664140 3.038842 3.795236 4.214876 3.949847 31 32 33 34 35 31 C 0.000000 32 H 5.716759 0.000000 33 H 2.932504 4.152789 0.000000 34 H 4.416178 5.389051 5.246782 0.000000 35 H 2.804370 7.004386 4.399140 3.488490 0.000000 36 H 7.763777 9.349363 8.016293 5.250111 5.199815 37 H 9.098926 9.416086 9.050823 5.696606 6.828915 38 H 10.984147 10.352249 10.832880 7.057455 8.936652 39 H 9.376969 8.350218 9.752597 4.963622 8.038001 40 H 7.066950 7.169720 7.724451 2.690517 5.584985 41 H 3.358331 5.064378 5.007860 3.154414 4.414023 42 H 3.376739 6.941966 5.223263 6.904349 5.947251 43 H 2.129389 6.932739 3.785505 6.532424 4.530594 44 H 2.972097 5.153431 2.541039 3.533791 2.451127 45 H 4.130980 4.682540 3.704995 2.395660 3.255608 46 H 4.353287 7.438528 6.392354 2.552605 3.054035 47 H 4.500941 8.579563 6.691688 3.836879 2.508508 48 H 3.199552 7.594932 5.775264 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304108 4.943526 4.291544 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175719 8.844687 10.138024 7.347785 5.422098 42 H 10.993772 12.213862 13.900895 11.566145 9.465805 43 H 9.610534 11.099382 13.062754 11.485301 9.182112 44 H 5.522511 6.719731 8.685251 7.982804 5.776883 45 H 4.826550 5.503558 7.206822 6.318186 4.271947 46 H 5.799920 6.801971 8.358380 6.287426 3.970994 47 H 5.429648 6.936457 8.818251 7.500029 5.133417 48 H 6.718188 8.072323 9.856939 7.990551 5.625197 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246662 4.715716 0.000000 45 H 4.478375 7.181627 6.118494 1.767061 0.000000 46 H 3.371368 6.436863 6.187913 4.651682 4.332074 47 H 4.720074 6.816390 6.074729 4.766623 4.906484 48 H 3.315715 5.103955 4.705245 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628230893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229706134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000021 0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2757 2671. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000091 0.000005790 0.000002241 2 9 0.000002927 0.000004359 0.000002028 3 9 -0.000002786 -0.000002495 -0.000001324 4 8 -0.000001119 -0.000001343 -0.000000642 5 7 0.000004885 -0.000001274 0.000000099 6 7 0.000004750 -0.000003818 -0.000001003 7 7 0.000007500 -0.000003138 -0.000000215 8 7 -0.000001555 0.000001293 0.000000361 9 7 -0.000003695 -0.000007490 -0.000003379 10 6 0.000006314 -0.000004824 -0.000001107 11 6 0.000006463 -0.000000890 0.000000372 12 6 0.000003127 0.000000518 0.000000586 13 6 0.000000345 0.000000771 0.000000327 14 6 -0.000001168 0.000003255 0.000001142 15 6 -0.000004128 0.000003437 0.000000878 16 6 -0.000000864 0.000003138 0.000001151 17 6 -0.000000249 0.000004048 0.000001523 18 6 -0.000001071 0.000001776 0.000000552 19 6 -0.000003139 -0.000006034 -0.000002609 20 6 -0.000001645 -0.000000217 -0.000000284 21 6 -0.000000870 -0.000000019 -0.000000119 22 6 -0.000001428 -0.000001847 -0.000000904 23 6 -0.000002721 -0.000003996 -0.000001880 24 6 -0.000003486 -0.000004241 -0.000002126 25 6 -0.000002932 -0.000002369 -0.000001290 26 6 0.000000122 0.000000906 0.000000366 27 6 -0.000001254 -0.000000913 -0.000000533 28 6 -0.000001458 -0.000000752 -0.000000408 29 6 -0.000000067 0.000001014 0.000000348 30 6 0.000001418 0.000002740 0.000001206 31 6 0.000001435 0.000002662 0.000001218 32 1 0.000006677 -0.000006792 -0.000001863 33 1 0.000006929 0.000000892 0.000001184 34 1 -0.000001329 -0.000001197 -0.000000621 35 1 -0.000000153 0.000004832 0.000001857 36 1 0.000000152 0.000004961 0.000001943 37 1 0.000000179 0.000001617 0.000000658 38 1 -0.000000779 -0.000001697 -0.000000732 39 1 -0.000004470 -0.000005907 -0.000002836 40 1 -0.000003552 -0.000002551 -0.000001390 41 1 -0.000002360 -0.000002308 -0.000001189 42 1 -0.000000223 0.000001031 0.000000390 43 1 0.000002427 0.000004198 0.000001925 44 1 0.000004098 0.000002354 0.000001385 45 1 0.000003198 0.000000105 0.000000413 46 1 -0.000005140 0.000001785 0.000000082 47 1 -0.000005077 0.000005095 0.000001366 48 1 -0.000004318 0.000003535 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007500 RMS 0.000002833 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 0.000000034 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= 9.60D-11 DEPred=-1.42D-11 R=-6.74D+00 Trust test=-6.74D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.85266302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14625 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34689 0.00000 0.00000 0.00003 0.00003 -1.34686 D15 2.79769 0.00000 0.00000 0.00003 0.00003 2.79772 D16 0.75075 0.00000 0.00000 0.00003 0.00003 0.75078 D17 1.70846 0.00000 0.00000 0.00003 0.00003 1.70849 D18 -0.43015 0.00000 0.00000 0.00003 0.00003 -0.43012 D19 -2.47709 0.00000 0.00000 0.00003 0.00003 -2.47706 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13499 -0.00000 0.00000 -0.00000 -0.00000 -3.13499 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D26 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 -0.00000 -0.00000 -3.13866 D28 0.01064 0.00000 0.00000 0.00000 0.00000 0.01064 D29 -3.13833 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00444 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12365 0.00000 0.00000 -0.00000 -0.00000 -3.12365 D88 0.01072 0.00000 0.00000 -0.00000 -0.00000 0.01072 D89 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D90 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D91 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D92 -3.13567 0.00000 0.00000 -0.00000 -0.00000 -3.13567 D93 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D96 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.532709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103277 6.707129 2 9 0 -1.697539 11.031074 3.033329 3 9 0 2.321370 9.169081 -0.074002 4 8 0 1.177219 8.315193 4.492720 5 7 0 1.079591 11.286780 4.980640 6 7 0 2.365605 11.070314 5.324542 7 7 0 2.158118 13.025403 4.211696 8 7 0 -0.480596 7.326321 6.511783 9 7 0 3.577261 4.015167 12.028422 10 6 0 2.968215 12.140234 4.843161 11 6 0 0.976814 12.448668 4.315901 12 6 0 0.046935 10.313841 5.240965 13 6 0 0.063464 9.133602 4.239662 14 6 0 -1.258228 8.319399 4.395987 15 6 0 -1.262763 7.089751 3.487163 16 6 0 -1.428026 7.895489 5.824424 17 6 0 -2.170556 7.374858 8.072371 18 6 0 -0.877251 7.027809 7.795488 19 6 0 2.820838 4.525238 11.312942 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209556 6.270296 10.078506 22 6 0 0.686221 5.659429 10.933965 23 6 0 1.889848 5.153204 10.432468 24 6 0 2.181552 5.265164 9.070341 25 6 0 1.275841 5.875775 8.223208 26 6 0 0.192925 9.629565 2.812041 27 6 0 1.221434 9.171283 1.995195 28 6 0 1.317938 9.627579 0.693813 29 6 0 0.424517 10.533195 0.153493 30 6 0 -0.603793 11.000374 0.960247 31 6 0 -0.697580 10.542478 2.259120 32 1 0 4.028984 12.289535 4.958768 33 1 0 0.036838 12.824728 3.947834 34 1 0 0.991241 7.853604 5.328398 35 1 0 -2.085155 8.975310 4.125428 36 1 0 -2.727371 7.232267 8.982116 37 1 0 -1.127915 6.671728 10.482410 38 1 0 0.464204 5.577259 11.987851 39 1 0 3.110979 4.872916 8.683939 40 1 0 1.495150 5.957216 7.169210 41 1 0 1.937577 8.464193 2.381877 42 1 0 0.535072 10.864590 -0.868048 43 1 0 -1.328196 11.713699 0.596333 44 1 0 -0.907533 10.831552 5.209671 45 1 0 0.199278 9.921135 6.243410 46 1 0 -0.412466 6.452163 3.721729 47 1 0 -2.178393 6.518453 3.627669 48 1 0 -1.197899 7.387584 2.442193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646904 4.215455 4.784679 0.000000 5 N 5.382710 3.401449 5.619259 3.012960 0.000000 6 N 6.202354 4.664798 5.723716 3.113660 1.348688 7 N 7.487704 4.497998 5.767589 4.819462 2.185704 8 N 2.551095 5.225494 7.390490 2.793356 4.523695 9 N 9.328335 12.568140 13.213961 9.002068 10.430050 10 C 7.364663 5.125914 5.781405 4.238090 2.077062 11 C 6.296865 3.287359 5.642230 4.142106 1.342544 12 C 3.966886 2.903664 5.893420 2.414955 1.442483 13 C 3.993457 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822639 15 C 3.752945 3.991118 5.463654 2.909702 5.033106 16 C 1.731130 4.206512 7.104325 2.955823 4.301275 17 C 1.711847 6.243685 9.474177 4.990564 5.951923 18 C 2.538372 6.275122 8.760428 4.097131 5.467306 19 C 8.171536 11.458342 12.307609 7.973749 9.425945 20 C 3.975418 7.546991 9.488120 4.770625 6.242809 21 C 4.688142 8.632127 10.857346 6.107843 7.267410 22 C 6.059573 9.846671 11.669049 6.984540 8.201457 23 C 6.748997 10.107718 11.256083 6.766581 8.246193 24 C 6.283996 9.205355 9.943798 5.591598 7.362053 25 C 4.971912 7.896387 8.987919 4.458366 6.311239 26 C 5.204204 2.363694 3.615463 2.349700 2.869732 27 C 6.352236 3.613441 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602895 29 C 7.741096 3.611712 2.347469 4.931022 4.929336 30 C 6.834068 2.344119 3.602760 4.781272 4.367994 31 C 5.531432 1.355745 4.055088 3.669419 3.334515 32 H 8.284253 6.171232 6.162950 4.913772 3.115271 33 H 6.208566 2.657363 5.895592 4.683297 2.125866 34 H 4.138296 4.753230 5.717137 0.972631 3.451875 35 H 2.844977 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132990 10.547716 6.047580 6.851558 37 H 4.410409 8.649692 11.382977 6.625029 7.512740 38 H 6.752954 10.705171 12.721579 8.011346 9.059710 39 H 7.106797 9.642310 9.786831 5.758039 7.679753 40 H 4.915242 7.283049 7.966357 3.581164 5.776399 41 H 6.501208 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889134 43 H 7.270201 2.557605 4.499306 5.745327 5.020144 44 H 3.696794 2.323873 6.411460 3.345485 2.051426 45 H 3.625120 3.890308 6.706605 2.569111 2.057796 46 H 4.223709 4.805385 5.409536 2.567568 5.213886 47 H 3.538258 4.576922 6.401255 3.903425 5.931437 48 H 4.648442 3.724795 4.678700 3.272049 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850555 6.688254 0.000000 9 N 9.807405 12.012473 7.606790 0.000000 10 C 1.318938 1.355924 6.152427 10.863499 0.000000 11 C 2.201354 1.318696 5.760588 11.720462 2.082982 12 C 2.440383 3.587346 3.289156 9.909897 3.468117 13 C 3.198073 4.419782 2.953777 9.960418 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690861 6.889074 3.133062 10.287468 6.726610 16 C 4.972024 6.463539 1.301552 8.865629 6.189319 17 C 6.464032 8.097585 2.300816 7.744369 7.716448 18 C 5.741388 7.617622 1.376351 6.843714 7.045618 19 C 8.882915 11.095931 6.465034 1.159422 9.993395 20 C 6.221088 8.289312 2.455748 5.377766 7.516411 21 C 7.229923 9.255096 3.729633 4.819518 8.483115 22 C 7.972680 10.080325 4.867822 3.501363 9.181842 23 C 7.831311 10.037006 5.070820 2.586418 9.012315 24 C 6.911197 9.155779 4.228666 3.501534 8.108913 25 C 6.047568 8.245473 2.849233 4.820586 7.316577 26 C 3.620629 4.165662 4.409836 11.310033 4.258068 27 C 4.000000 4.543622 5.167239 11.523936 4.469544 28 C 4.962131 4.962521 6.509938 12.848232 5.123859 29 C 5.549420 5.068085 7.178518 13.908214 5.571889 30 C 5.279137 4.722374 6.658332 13.739680 5.397735 31 C 4.365607 4.258225 5.336280 12.502772 4.761107 32 H 2.094546 2.144705 6.883434 10.892622 1.077444 33 H 3.224353 2.147027 6.088846 12.467512 3.140560 34 H 3.498016 5.418130 1.960799 8.143182 4.745427 35 H 5.063219 5.866521 3.314885 10.914362 6.005701 36 H 7.351656 8.954626 3.340567 7.705718 8.582470 37 H 7.625998 9.512573 4.075953 5.620156 8.859118 38 H 8.842435 10.900128 5.825735 3.483232 10.019447 39 H 7.088643 9.347296 4.861777 3.484066 8.221062 40 H 5.504931 7.690623 2.492034 5.631934 6.768319 41 H 3.954029 4.919503 4.919191 10.748870 4.542401 42 H 6.460754 5.753885 8.246989 14.916046 6.337614 43 H 6.034408 5.190935 7.413505 14.629544 6.056123 44 H 3.283844 3.899635 3.763563 10.633524 4.107116 45 H 2.618760 4.195402 2.695795 8.930710 3.814723 46 H 5.622633 7.074988 2.924584 9.531947 6.711241 47 H 6.651822 7.841353 3.442859 10.486498 7.718123 48 H 5.879541 6.795513 4.132776 11.228140 6.760831 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503785 1.499654 2.477765 17 C 7.054116 4.644540 4.772178 3.903883 4.682896 18 C 6.703044 4.263533 4.238303 3.656495 4.325982 19 C 10.730319 8.835800 8.880958 8.881368 9.192134 20 C 7.544456 5.242672 5.249702 4.912691 5.438174 21 C 8.531551 6.310138 6.508852 6.131032 6.725069 22 C 9.485620 7.381226 7.567787 7.321303 7.829382 23 C 9.563985 7.548524 7.584860 7.508280 7.869335 24 C 8.698208 6.686542 6.541144 6.558202 6.809133 25 C 7.652410 5.486384 5.286959 5.200040 5.508935 26 C 3.289896 2.527690 1.516852 2.516200 3.004242 27 C 4.023278 3.635920 2.525856 3.555030 3.567910 28 C 4.603740 4.771058 3.793516 4.696175 4.572023 29 C 4.615160 5.106177 4.334281 5.072601 5.081100 30 C 3.981995 4.383984 3.832053 4.406838 4.702395 31 C 3.266114 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824330 3.702740 4.709142 5.898402 34 H 4.705313 2.636689 1.919508 2.479207 3.009012 35 H 4.634237 2.753524 2.157469 1.089601 2.153845 36 H 7.918673 5.584719 5.821916 4.936883 5.688576 37 H 8.707971 6.489839 6.815579 6.306849 7.009023 38 H 10.312025 8.254078 8.534788 8.253636 8.805211 39 H 9.001468 7.130645 6.869672 7.025293 7.144961 40 H 7.109782 4.979522 4.552077 4.566373 4.737741 41 H 4.532058 3.894882 2.722456 3.780314 3.654165 42 H 5.438544 6.153181 5.413634 6.115880 6.037341 43 H 4.437165 5.042142 4.676266 5.095443 5.453630 44 H 2.639063 1.086283 2.183297 2.663828 4.134525 45 H 3.272350 1.087347 2.157234 2.846550 4.213217 46 H 6.183947 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257942 6.734673 27 C 4.828073 7.187824 6.530112 10.533956 7.362848 28 C 6.071542 8.466845 7.874735 11.876805 8.739051 29 C 6.522949 8.911685 8.507786 12.898496 9.517754 30 C 5.829227 8.135196 7.910535 12.682025 9.047036 31 C 4.500166 6.782135 6.560224 11.426203 7.714651 32 H 7.059458 8.501933 7.733297 10.105417 8.039390 33 H 5.474012 7.182303 7.017426 11.440149 8.010593 34 H 2.469949 4.213733 3.203082 7.088032 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032717 2.677066 4.580232 2.144417 41 H 4.847869 7.102473 6.268464 9.800991 6.920228 42 H 7.580138 9.971446 9.579791 13.920798 10.586203 43 H 6.474692 8.684829 8.601671 13.554857 9.808984 44 H 3.044552 4.662511 4.599546 9.535211 5.743943 45 H 2.631901 3.929979 3.455314 7.854198 4.314587 46 H 2.745155 4.782293 4.140399 8.473122 5.014345 47 H 2.699077 4.526463 4.395808 9.382357 5.560919 48 H 3.427887 5.713591 5.374943 10.150539 6.475031 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999347 7.884728 6.674156 27 C 8.706513 9.618793 9.369062 8.138629 7.046380 28 C 10.083504 11.000273 10.732592 9.483813 8.412467 29 C 10.820362 11.833877 11.693965 10.504737 9.356100 30 C 10.279674 11.387049 11.407481 10.316220 9.085435 31 C 8.923704 10.050473 10.126335 9.084722 7.825781 32 H 8.967060 9.530758 9.244702 8.346246 7.705367 33 H 8.978108 10.028421 10.214519 9.380132 8.252387 34 H 5.149009 6.027422 5.843901 4.703083 3.517489 35 H 6.802508 8.064228 8.377822 7.511467 6.139643 36 H 2.909786 4.235109 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286220 9.086847 8.704995 7.418143 6.423313 42 H 11.894917 12.899769 12.734088 11.525452 10.396535 43 H 10.990614 12.148197 12.253385 11.212080 9.951461 44 H 6.708038 7.877718 8.206496 7.445259 6.197438 45 H 5.310718 6.356143 6.568059 5.796465 4.630715 46 H 6.362614 7.338384 7.212625 6.061810 4.842098 47 H 6.749163 7.894675 8.044860 7.085374 5.784785 48 H 7.780644 8.868293 8.852747 7.736775 6.467231 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138018 5.136983 5.711884 6.258400 6.254017 33 H 3.394622 4.308565 4.738315 4.449543 3.558701 34 H 3.181729 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938253 4.876729 4.949922 4.039021 36 H 7.234983 8.256507 9.528799 9.938566 9.113648 37 H 8.326342 9.154236 10.513605 11.135865 10.472987 38 H 10.034454 10.646295 12.028685 12.830234 12.335268 39 H 8.100613 8.172248 9.469104 10.584155 10.535687 40 H 5.845242 6.097178 7.445384 8.444295 8.269838 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197839 5.176412 5.237204 4.263609 45 H 3.443739 4.433330 5.668827 6.124739 5.451742 46 H 3.360046 3.611670 4.716550 5.485223 5.324341 47 H 3.995925 4.610998 5.522546 5.912969 5.448130 48 H 2.664143 3.038843 3.795241 4.214885 3.949858 31 32 33 34 35 31 C 0.000000 32 H 5.716705 0.000000 33 H 2.932539 4.152789 0.000000 34 H 4.416178 5.389062 5.246801 0.000000 35 H 2.804369 7.004373 4.399138 3.488492 0.000000 36 H 7.763776 9.349418 8.016262 5.250123 5.199813 37 H 9.098922 9.416156 9.050787 5.696621 6.828911 38 H 10.984141 10.352310 10.832836 7.057466 8.936648 39 H 9.376959 8.350201 9.752556 4.963612 8.038002 40 H 7.066942 7.169703 7.724420 2.690502 5.584988 41 H 3.358331 5.064345 5.007923 3.154418 4.414021 42 H 3.376739 6.941878 5.223322 6.904352 5.947249 43 H 2.129389 6.932662 3.785533 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533781 2.451125 45 H 4.130978 4.682550 3.704984 2.395649 3.255621 46 H 4.353296 7.438525 6.392384 2.552609 3.054035 47 H 4.500946 8.579554 6.691701 3.836885 2.508506 48 H 3.199561 7.594905 5.775298 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465971 0.000000 41 H 8.175728 8.844705 10.138045 7.347797 5.422106 42 H 10.993772 12.213866 13.900900 11.566154 9.465811 43 H 9.610530 11.099374 13.062744 11.485293 9.182107 44 H 5.522499 6.719708 8.685216 7.982751 5.776835 45 H 4.826572 5.503563 7.206806 6.318125 4.271890 46 H 5.799914 6.801976 8.358396 6.287465 3.971032 47 H 5.429641 6.936459 8.818266 7.500075 5.133460 48 H 6.718183 8.072325 9.856949 7.990581 5.625225 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657837 6.246669 4.715722 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371375 6.436878 6.187925 4.651677 4.332074 47 H 4.720076 6.816398 6.074736 4.766617 4.906492 48 H 3.315711 5.103965 4.705258 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633107819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234582957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000024 -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2978 2430. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000127 0.000005767 0.000002286 2 9 0.000002930 0.000004322 0.000002043 3 9 -0.000002828 -0.000002483 -0.000001270 4 8 -0.000001052 -0.000001397 -0.000000710 5 7 0.000004664 -0.000001408 0.000000073 6 7 0.000004603 -0.000003694 -0.000000814 7 7 0.000007671 -0.000003188 -0.000000381 8 7 -0.000001402 0.000001285 0.000000306 9 7 -0.000003633 -0.000007570 -0.000003333 10 6 0.000006300 -0.000004644 -0.000001178 11 6 0.000006562 -0.000000977 0.000000443 12 6 0.000003212 0.000000664 0.000000614 13 6 0.000000169 0.000000823 0.000000389 14 6 -0.000001137 0.000003160 0.000001053 15 6 -0.000004094 0.000003412 0.000000802 16 6 -0.000000920 0.000003304 0.000001133 17 6 -0.000000232 0.000004153 0.000001606 18 6 -0.000001154 0.000001727 0.000000545 19 6 -0.000003304 -0.000005880 -0.000002764 20 6 -0.000001635 -0.000000235 -0.000000305 21 6 -0.000000852 -0.000000001 -0.000000092 22 6 -0.000001346 -0.000001901 -0.000000877 23 6 -0.000002682 -0.000004030 -0.000001855 24 6 -0.000003467 -0.000004267 -0.000002028 25 6 -0.000002981 -0.000002374 -0.000001260 26 6 0.000000123 0.000000817 0.000000362 27 6 -0.000001330 -0.000000871 -0.000000492 28 6 -0.000001382 -0.000000758 -0.000000559 29 6 -0.000000103 0.000000986 0.000000434 30 6 0.000001351 0.000002751 0.000001246 31 6 0.000001480 0.000002624 0.000001173 32 1 0.000006659 -0.000006821 -0.000001827 33 1 0.000006934 0.000000899 0.000001153 34 1 -0.000001377 -0.000001199 -0.000000627 35 1 -0.000000101 0.000004822 0.000001858 36 1 0.000000134 0.000004932 0.000001917 37 1 0.000000182 0.000001619 0.000000642 38 1 -0.000000769 -0.000001690 -0.000000772 39 1 -0.000004498 -0.000005918 -0.000002826 40 1 -0.000003566 -0.000002552 -0.000001432 41 1 -0.000002321 -0.000002335 -0.000001153 42 1 -0.000000212 0.000001030 0.000000377 43 1 0.000002439 0.000004191 0.000001912 44 1 0.000004208 0.000002399 0.000001444 45 1 0.000003168 0.000000054 0.000000406 46 1 -0.000005139 0.000001788 0.000000081 47 1 -0.000005087 0.000005122 0.000001390 48 1 -0.000004315 0.000003542 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007671 RMS 0.000002834 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 0.000000036 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= -1.25D-10 DEPred=-1.53D-11 R= 8.13D+00 Trust test= 8.13D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.95160450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -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 0.000159 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.460481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902625 8.103303 6.707143 2 9 0 -1.697555 11.031063 3.033306 3 9 0 2.321382 9.169071 -0.073989 4 8 0 1.177220 8.315221 4.492736 5 7 0 1.079577 11.286799 4.980644 6 7 0 2.365579 11.070346 5.324601 7 7 0 2.158128 13.025401 4.211687 8 7 0 -0.480595 7.326327 6.511786 9 7 0 3.577259 4.015122 12.028394 10 6 0 2.968205 12.140253 4.843209 11 6 0 0.976822 12.448666 4.315866 12 6 0 0.046915 10.313864 5.240959 13 6 0 0.063459 9.133617 4.239666 14 6 0 -1.258227 8.319405 4.395992 15 6 0 -1.262750 7.089751 3.487173 16 6 0 -1.428023 7.895501 5.824431 17 6 0 -2.170545 7.374881 8.072383 18 6 0 -0.877246 7.027820 7.795493 19 6 0 2.820837 4.525203 11.312920 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209540 6.270305 10.078508 22 6 0 0.686235 5.659426 10.933960 23 6 0 1.889849 5.153182 10.432454 24 6 0 2.181543 5.265135 9.070324 25 6 0 1.275833 5.875757 8.223197 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221438 9.171286 1.995203 28 6 0 1.317943 9.627569 0.693817 29 6 0 0.424517 10.533171 0.153484 30 6 0 -0.603802 11.000349 0.960228 31 6 0 -0.697589 10.542467 2.259106 32 1 0 4.028969 12.289560 4.958852 33 1 0 0.036858 12.824712 3.947753 34 1 0 0.991239 7.853629 5.328412 35 1 0 -2.085159 8.975308 4.125427 36 1 0 -2.727358 7.232295 8.982130 37 1 0 -1.127891 6.671751 10.482419 38 1 0 0.464225 5.577262 11.987849 39 1 0 3.110961 4.872872 8.683915 40 1 0 1.495134 5.957192 7.169197 41 1 0 1.937585 8.464207 2.381897 42 1 0 0.535073 10.864555 -0.868060 43 1 0 -1.328209 11.713664 0.596303 44 1 0 -0.907552 10.831576 5.209647 45 1 0 0.199242 9.921165 6.243409 46 1 0 -0.412447 6.452174 3.721744 47 1 0 -2.178374 6.518445 3.627683 48 1 0 -1.197889 7.387580 2.442203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382692 3.401469 5.619267 3.012949 0.000000 6 N 6.202317 4.664830 5.723772 3.113665 1.348688 7 N 7.487694 4.498029 5.767577 4.819436 2.185705 8 N 2.551095 5.225503 7.390481 2.793354 4.523701 9 N 9.328335 12.568163 13.213936 9.002066 10.430076 10 C 7.364635 5.125951 5.781448 4.238080 2.077062 11 C 6.296863 3.287378 5.642199 4.142077 1.342544 12 C 3.966870 2.903667 5.893422 2.414954 1.442483 13 C 3.993450 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752956 3.991114 5.463648 2.909706 5.033106 16 C 1.731130 4.206516 7.104321 2.955820 4.301272 17 C 1.711847 6.243691 9.474170 4.990556 5.951911 18 C 2.538372 6.275132 8.760418 4.097125 5.467305 19 C 8.171536 11.458364 12.307586 7.973746 9.425968 20 C 3.975418 7.547006 9.488106 4.770620 6.242817 21 C 4.688144 8.632142 10.857330 6.107834 7.267410 22 C 6.059574 9.846689 11.669030 6.984532 8.201464 23 C 6.748997 10.107737 11.256062 6.766578 8.246213 24 C 6.283995 9.205374 9.943778 5.591601 7.362082 25 C 4.971911 7.896404 8.987903 4.458369 6.311263 26 C 5.204201 2.363694 3.615463 2.349699 2.869741 27 C 6.352232 3.613441 2.343382 2.640544 3.661745 28 C 7.503110 4.066477 1.344111 4.021672 4.602907 29 C 7.741096 3.611711 2.347469 4.931021 4.929354 30 C 6.834068 2.344118 3.602760 4.781272 4.368016 31 C 5.531431 1.355745 4.055088 3.669419 3.334534 32 H 8.284217 6.171274 6.163018 4.913767 3.115271 33 H 6.208582 2.657364 5.895521 4.683261 2.125866 34 H 4.138286 4.753232 5.717132 0.972631 3.451869 35 H 2.844977 2.359893 6.090176 3.348693 4.011227 36 H 2.442323 7.132997 10.547709 6.047571 6.851543 37 H 4.410412 8.649705 11.382963 6.625016 7.512730 38 H 6.752957 10.705190 12.721559 8.011336 9.059712 39 H 7.106795 9.642330 9.786810 5.758047 7.679791 40 H 4.915238 7.283065 7.966342 3.581175 5.776432 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765043 4.498112 2.587686 5.970728 5.889153 43 H 7.270203 2.557605 4.499306 5.745326 5.020168 44 H 3.696793 2.323868 6.411454 3.345486 2.051427 45 H 3.625086 3.890306 6.706612 2.569115 2.057795 46 H 4.223721 4.805380 5.409523 2.567570 5.213882 47 H 3.538274 4.576919 6.401250 3.903426 5.931437 48 H 4.648451 3.724787 4.678697 3.272056 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850546 6.688255 0.000000 9 N 9.807406 12.012492 7.606788 0.000000 10 C 1.318938 1.355924 6.152418 10.863498 0.000000 11 C 2.201354 1.318696 5.760598 11.720496 2.082982 12 C 2.440382 3.587347 3.289171 9.909933 3.468117 13 C 3.198087 4.419774 2.953781 9.960426 4.223941 14 C 4.643486 5.818234 2.463229 10.008114 5.715034 15 C 5.690874 6.889068 3.133052 10.287443 6.726617 16 C 4.972011 6.463536 1.301552 8.865628 6.189308 17 C 6.463992 8.097577 2.300816 7.744370 7.716416 18 C 5.741362 7.617620 1.376351 6.843714 7.045597 19 C 8.882912 11.095948 6.465032 1.159422 9.993391 20 C 6.221068 8.289316 2.455748 5.377765 7.516394 21 C 7.229887 9.255094 3.729633 4.819519 8.483084 22 C 7.972651 10.080328 4.867821 3.501363 9.181817 23 C 7.831303 10.037019 5.070819 2.586418 9.012307 24 C 6.911208 9.155798 4.228665 3.501533 8.108920 25 C 6.047575 8.245488 2.849232 4.820586 7.316581 26 C 3.620669 4.165661 4.409836 11.310036 4.258096 27 C 4.000047 4.543610 5.167234 11.523924 4.469574 28 C 4.962188 4.962518 6.509932 12.848218 5.123905 29 C 5.549480 5.068099 7.178515 13.908208 5.571946 30 C 5.279192 4.722401 6.658334 13.739686 5.397791 31 C 4.365652 4.258246 5.336284 12.502782 4.761150 32 H 2.094545 2.144705 6.883419 10.892603 1.077444 33 H 3.224353 2.147027 6.088864 12.467561 3.140560 34 H 3.498013 5.418112 1.960795 8.143181 4.745415 35 H 5.063228 5.866531 3.314886 10.914363 6.005712 36 H 7.351610 8.954618 3.340567 7.705720 8.582433 37 H 7.625946 9.512564 4.075953 5.620156 8.859074 38 H 8.842398 10.900127 5.825734 3.483232 10.019413 39 H 7.088672 9.347323 4.861775 3.484065 8.221085 40 H 5.504958 7.690644 2.492032 5.631934 6.768339 41 H 3.954067 4.919478 4.919182 10.748851 4.542417 42 H 6.460817 5.753903 8.246986 14.916038 6.337676 43 H 6.034461 5.190973 7.413509 14.629555 6.056183 44 H 3.283841 3.899639 3.763593 10.633574 4.107116 45 H 2.618748 4.195403 2.695810 8.930756 3.814717 46 H 5.622641 7.074971 2.924572 9.531916 6.711239 47 H 6.651830 7.841351 3.442844 10.486463 7.718128 48 H 5.879566 6.795510 4.132768 11.228116 6.760848 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439417 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866888 3.896907 2.549992 1.529058 0.000000 16 C 5.365665 2.892121 2.503783 1.499654 2.477765 17 C 7.054122 4.644535 4.772174 3.903883 4.682899 18 C 6.703055 4.263543 4.238303 3.656494 4.325976 19 C 10.730351 8.835834 8.880965 8.881364 9.192111 20 C 7.544474 5.242692 5.249705 4.912689 5.438161 21 C 8.531568 6.310152 6.508853 6.131031 6.725060 22 C 9.485642 7.381246 7.567789 7.321301 7.829368 23 C 9.564013 7.548554 7.584866 7.508277 7.869314 24 C 8.698238 6.686579 6.541154 6.558198 6.809108 25 C 7.652436 5.486418 5.286968 5.200036 5.508912 26 C 3.289879 2.527691 1.516852 2.516199 3.004238 27 C 4.023249 3.635921 2.525856 3.555028 3.567905 28 C 4.603715 4.771060 3.793516 4.696174 4.572016 29 C 4.615147 5.106180 4.334281 5.072599 5.081091 30 C 3.981996 4.383988 3.832053 4.406836 4.702386 31 C 3.266115 3.081881 2.546893 3.134103 3.707937 32 H 3.123194 4.454179 5.118835 6.635766 7.563474 33 H 1.077242 2.824330 3.702716 4.709135 5.898380 34 H 4.705297 2.636694 1.919509 2.479204 3.009008 35 H 4.634243 2.753522 2.157468 1.089601 2.153845 36 H 7.918680 5.584713 5.821911 4.936883 5.688580 37 H 8.707981 6.489843 6.815575 6.306849 7.009021 38 H 10.312045 8.254094 8.534789 8.253634 8.805200 39 H 9.001503 7.130689 6.869685 7.025288 7.144930 40 H 7.109809 4.979562 4.552090 4.566367 4.737711 41 H 4.532021 3.894882 2.722456 3.780313 3.654163 42 H 5.438533 6.153184 5.413634 6.115878 6.037331 43 H 4.437177 5.042145 4.676266 5.095442 5.453621 44 H 2.639070 1.086283 2.183298 2.663834 4.134529 45 H 3.272356 1.087347 2.157234 2.846543 4.213213 46 H 6.183928 4.175126 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818468 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496361 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722687 10.257944 6.734673 27 C 4.828070 7.187818 6.530106 10.533945 7.362840 28 C 6.071539 8.466841 7.874729 11.876792 8.739043 29 C 6.522948 8.911683 8.507783 12.898490 9.517750 30 C 5.829227 8.135198 7.910537 12.682030 9.047039 31 C 4.500167 6.782137 6.560228 11.426212 7.714657 32 H 7.059444 8.501889 7.733265 10.105395 8.039359 33 H 5.474022 7.182329 7.017453 11.440196 8.010627 34 H 2.469943 4.213722 3.203074 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718417 2.721981 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847864 7.102464 6.268453 9.800973 6.920215 42 H 7.580136 9.971445 9.579788 13.920790 10.586199 43 H 6.474693 8.684833 8.601676 13.554867 9.808991 44 H 3.044567 4.662526 4.599573 9.535259 5.743980 45 H 2.631892 3.929962 3.455320 7.854242 4.314611 46 H 2.745156 4.782297 4.140392 8.473093 5.014329 47 H 2.699076 4.526467 4.395798 9.382324 5.560900 48 H 3.427887 5.713594 5.374938 10.150517 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999349 7.884731 6.674159 27 C 8.706503 9.618783 9.369052 8.138621 7.046373 28 C 10.083494 11.000261 10.732580 9.483802 8.412457 29 C 10.820358 11.833873 11.693960 10.504731 9.356095 30 C 10.279678 11.387053 11.407485 10.316224 9.085438 31 C 8.923710 10.050480 10.126344 9.084730 7.825788 32 H 8.967010 9.530712 9.244677 8.346241 7.705361 33 H 8.978147 10.028465 10.214563 9.380171 8.252421 34 H 5.149000 6.027415 5.843899 4.703087 3.517493 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086829 8.704978 7.418129 6.423300 42 H 11.894913 12.899764 12.734082 11.525444 10.396528 43 H 10.990622 12.148207 12.253395 11.212088 9.951467 44 H 6.708071 7.877757 8.206541 7.445307 6.197483 45 H 5.310731 6.356167 6.568098 5.796515 4.630760 46 H 6.362602 7.338367 7.212599 6.061778 4.842069 47 H 6.749150 7.894656 8.044831 7.085337 5.784752 48 H 7.780636 8.868280 8.852727 7.736752 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138056 5.137030 5.711951 6.258477 6.254088 33 H 3.394576 4.308504 4.738249 4.449485 3.558658 34 H 3.181728 3.591586 4.973235 5.854998 5.614894 35 H 2.709740 3.938254 4.876730 4.949923 4.039022 36 H 7.234981 8.256502 9.528795 9.938566 9.113651 37 H 8.326339 9.154226 10.513596 11.135862 10.472991 38 H 10.034452 10.646283 12.028673 12.830230 12.335273 39 H 8.100618 8.172241 9.469093 10.584150 10.535690 40 H 5.845247 6.097173 7.445375 8.444290 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899031 4.197834 5.176406 5.237197 4.263603 45 H 3.443742 4.433335 5.668833 6.124744 5.451744 46 H 3.360039 3.611661 4.716537 5.485209 5.324329 47 H 3.995923 4.610995 5.522541 5.912962 5.448124 48 H 2.664140 3.038842 3.795236 4.214876 3.949847 31 32 33 34 35 31 C 0.000000 32 H 5.716757 0.000000 33 H 2.932505 4.152789 0.000000 34 H 4.416178 5.389051 5.246783 0.000000 35 H 2.804370 7.004386 4.399141 3.488490 0.000000 36 H 7.763778 9.349366 8.016294 5.250112 5.199815 37 H 9.098927 9.416091 9.050825 5.696607 6.828915 38 H 10.984148 10.352253 10.832881 7.057456 8.936652 39 H 9.376968 8.350216 9.752595 4.963621 8.038001 40 H 7.066949 7.169717 7.724448 2.690515 5.584985 41 H 3.358331 5.064377 5.007861 3.154414 4.414022 42 H 3.376739 6.941963 5.223264 6.904349 5.947250 43 H 2.129389 6.932737 3.785505 6.532424 4.530594 44 H 2.972097 5.153431 2.541039 3.533791 2.451127 45 H 4.130979 4.682541 3.704995 2.395660 3.255608 46 H 4.353287 7.438527 6.392355 2.552605 3.054035 47 H 4.500942 8.579562 6.691689 3.836879 2.508508 48 H 3.199552 7.594931 5.775265 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263486 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175719 8.844688 10.138025 7.347784 5.422097 42 H 10.993772 12.213863 13.900896 11.566145 9.465804 43 H 9.610535 11.099383 13.062755 11.485300 9.182111 44 H 5.522513 6.719733 8.685252 7.982802 5.776881 45 H 4.826552 5.503561 7.206823 6.318184 4.271944 46 H 5.799919 6.801971 8.358380 6.287427 3.970996 47 H 5.429647 6.936456 8.818250 7.500031 5.133419 48 H 6.718187 8.072322 9.856939 7.990552 5.625198 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371368 6.436863 6.187913 4.651682 4.332074 47 H 4.720074 6.816390 6.074729 4.766623 4.906484 48 H 3.315715 5.103955 4.705245 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628264733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229739969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000025 0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000116 0.000005790 0.000002223 2 9 0.000002939 0.000004360 0.000002014 3 9 -0.000002781 -0.000002494 -0.000001338 4 8 -0.000001142 -0.000001319 -0.000000589 5 7 0.000005021 -0.000001096 0.000000045 6 7 0.000004717 -0.000003878 -0.000000986 7 7 0.000007323 -0.000003087 -0.000000266 8 7 -0.000001559 0.000001305 0.000000322 9 7 -0.000003693 -0.000007486 -0.000003375 10 6 0.000006341 -0.000004941 -0.000001042 11 6 0.000006424 -0.000000930 0.000000381 12 6 0.000003179 0.000000513 0.000000594 13 6 0.000000342 0.000000740 0.000000250 14 6 -0.000001179 0.000003271 0.000001177 15 6 -0.000004134 0.000003443 0.000000881 16 6 -0.000000903 0.000003124 0.000001142 17 6 -0.000000285 0.000004061 0.000001522 18 6 -0.000001047 0.000001767 0.000000553 19 6 -0.000003199 -0.000005998 -0.000002667 20 6 -0.000001645 -0.000000217 -0.000000254 21 6 -0.000000872 -0.000000021 -0.000000102 22 6 -0.000001390 -0.000001863 -0.000000924 23 6 -0.000002695 -0.000004008 -0.000001895 24 6 -0.000003488 -0.000004255 -0.000002063 25 6 -0.000002892 -0.000002389 -0.000001280 26 6 0.000000177 0.000000899 0.000000310 27 6 -0.000001297 -0.000000900 -0.000000485 28 6 -0.000001396 -0.000000823 -0.000000354 29 6 -0.000000095 0.000001053 0.000000316 30 6 0.000001360 0.000002771 0.000001234 31 6 0.000001434 0.000002644 0.000001239 32 1 0.000006722 -0.000006780 -0.000001858 33 1 0.000006981 0.000000880 0.000001200 34 1 -0.000001313 -0.000001202 -0.000000621 35 1 -0.000000143 0.000004820 0.000001859 36 1 0.000000145 0.000004958 0.000001963 37 1 0.000000179 0.000001621 0.000000657 38 1 -0.000000780 -0.000001694 -0.000000730 39 1 -0.000004488 -0.000005899 -0.000002831 40 1 -0.000003555 -0.000002548 -0.000001400 41 1 -0.000002377 -0.000002286 -0.000001208 42 1 -0.000000217 0.000001039 0.000000361 43 1 0.000002435 0.000004194 0.000001920 44 1 0.000004069 0.000002350 0.000001387 45 1 0.000003198 0.000000104 0.000000416 46 1 -0.000005138 0.000001781 0.000000082 47 1 -0.000005079 0.000005095 0.000001367 48 1 -0.000004319 0.000003534 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007486 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000040 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= 8.96D-11 DEPred=-1.46D-11 R=-6.13D+00 Trust test=-6.13D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.44121259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 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D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000030 0.000004 NO Predicted change in Energy=-1.656103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103276 6.707128 2 9 0 -1.697538 11.031074 3.033331 3 9 0 2.321369 9.169082 -0.074003 4 8 0 1.177219 8.315191 4.492719 5 7 0 1.079592 11.286779 4.980640 6 7 0 2.365607 11.070312 5.324538 7 7 0 2.158116 13.025404 4.211697 8 7 0 -0.480597 7.326320 6.511783 9 7 0 3.577261 4.015170 12.028423 10 6 0 2.968215 12.140233 4.843157 11 6 0 0.976813 12.448668 4.315903 12 6 0 0.046936 10.313839 5.240965 13 6 0 0.063465 9.133601 4.239661 14 6 0 -1.258228 8.319399 4.395987 15 6 0 -1.262763 7.089750 3.487162 16 6 0 -1.428026 7.895489 5.824424 17 6 0 -2.170556 7.374857 8.072371 18 6 0 -0.877252 7.027809 7.795488 19 6 0 2.820837 4.525240 11.312943 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209556 6.270297 10.078506 22 6 0 0.686221 5.659430 10.933965 23 6 0 1.889847 5.153206 10.432469 24 6 0 2.181552 5.265165 9.070342 25 6 0 1.275840 5.875775 8.223208 26 6 0 0.192925 9.629564 2.812041 27 6 0 1.221434 9.171282 1.995194 28 6 0 1.317938 9.627580 0.693813 29 6 0 0.424518 10.533197 0.153494 30 6 0 -0.603793 11.000375 0.960248 31 6 0 -0.697579 10.542479 2.259121 32 1 0 4.028985 12.289534 4.958762 33 1 0 0.036835 12.824729 3.947839 34 1 0 0.991241 7.853602 5.328397 35 1 0 -2.085155 8.975310 4.125428 36 1 0 -2.727372 7.232266 8.982115 37 1 0 -1.127916 6.671728 10.482409 38 1 0 0.464203 5.577261 11.987852 39 1 0 3.110980 4.872917 8.683940 40 1 0 1.495150 5.957215 7.169210 41 1 0 1.937577 8.464193 2.381876 42 1 0 0.535072 10.864592 -0.868047 43 1 0 -1.328195 11.713701 0.596335 44 1 0 -0.907531 10.831550 5.209673 45 1 0 0.199281 9.921132 6.243410 46 1 0 -0.412467 6.452163 3.721729 47 1 0 -2.178394 6.518453 3.627668 48 1 0 -1.197900 7.387584 2.442193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646904 4.215455 4.784680 0.000000 5 N 5.382711 3.401448 5.619259 3.012961 0.000000 6 N 6.202356 4.664795 5.723712 3.113660 1.348688 7 N 7.487704 4.497995 5.767590 4.819464 2.185704 8 N 2.551095 5.225493 7.390491 2.793356 4.523695 9 N 9.328335 12.568139 13.213962 9.002068 10.430048 10 C 7.364664 5.125911 5.781402 4.238091 2.077062 11 C 6.296864 3.287357 5.642233 4.142108 1.342544 12 C 3.966886 2.903664 5.893420 2.414954 1.442483 13 C 3.993457 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822639 15 C 3.752945 3.991119 5.463655 2.909702 5.033106 16 C 1.731130 4.206511 7.104326 2.955823 4.301275 17 C 1.711847 6.243684 9.474178 4.990564 5.951923 18 C 2.538372 6.275121 8.760429 4.097131 5.467306 19 C 8.171536 11.458341 12.307611 7.973749 9.425944 20 C 3.975418 7.546990 9.488121 4.770625 6.242809 21 C 4.688142 8.632125 10.857347 6.107844 7.267409 22 C 6.059573 9.846669 11.669050 6.984540 8.201456 23 C 6.748997 10.107716 11.256084 6.766582 8.246192 24 C 6.283996 9.205354 9.943800 5.591599 7.362052 25 C 4.971912 7.896386 8.987921 4.458366 6.311238 26 C 5.204204 2.363694 3.615463 2.349700 2.869731 27 C 6.352236 3.613441 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602895 29 C 7.741096 3.611712 2.347469 4.931023 4.929335 30 C 6.834068 2.344119 3.602760 4.781272 4.367993 31 C 5.531432 1.355745 4.055088 3.669419 3.334514 32 H 8.284255 6.171229 6.162945 4.913773 3.115271 33 H 6.208564 2.657362 5.895597 4.683300 2.125866 34 H 4.138297 4.753230 5.717137 0.972631 3.451876 35 H 2.844976 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132989 10.547716 6.047581 6.851558 37 H 4.410409 8.649690 11.382978 6.625029 7.512740 38 H 6.752954 10.705169 12.721580 8.011346 9.059709 39 H 7.106797 9.642309 9.786833 5.758039 7.679753 40 H 4.915242 7.283049 7.966358 3.581164 5.776399 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765042 4.498112 2.587686 5.970730 5.889133 43 H 7.270201 2.557605 4.499306 5.745327 5.020142 44 H 3.696793 2.323873 6.411461 3.345484 2.051426 45 H 3.625122 3.890308 6.706604 2.569110 2.057796 46 H 4.223709 4.805386 5.409537 2.567568 5.213887 47 H 3.538257 4.576922 6.401256 3.903424 5.931437 48 H 4.648441 3.724796 4.678700 3.272049 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850556 6.688254 0.000000 9 N 9.807406 12.012473 7.606790 0.000000 10 C 1.318938 1.355924 6.152428 10.863500 0.000000 11 C 2.201354 1.318696 5.760588 11.720460 2.082982 12 C 2.440383 3.587346 3.289154 9.909895 3.468117 13 C 3.198072 4.419783 2.953777 9.960417 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690860 6.889075 3.133063 10.287469 6.726610 16 C 4.972025 6.463539 1.301552 8.865629 6.189320 17 C 6.464034 8.097585 2.300816 7.744369 7.716450 18 C 5.741390 7.617622 1.376351 6.843714 7.045620 19 C 8.882916 11.095931 6.465034 1.159422 9.993396 20 C 6.221090 8.289312 2.455748 5.377766 7.516412 21 C 7.229925 9.255095 3.729633 4.819518 8.483116 22 C 7.972682 10.080324 4.867822 3.501363 9.181843 23 C 7.831312 10.037005 5.070820 2.586418 9.012316 24 C 6.911198 9.155779 4.228667 3.501534 8.108914 25 C 6.047569 8.245473 2.849233 4.820586 7.316578 26 C 3.620627 4.165661 4.409836 11.310033 4.258066 27 C 3.999997 4.543623 5.167240 11.523936 4.469542 28 C 4.962127 4.962521 6.509938 12.848233 5.123856 29 C 5.549416 5.068083 7.178518 13.908214 5.571885 30 C 5.279134 4.722372 6.658332 13.739680 5.397731 31 C 4.365604 4.258223 5.336280 12.502771 4.761104 32 H 2.094546 2.144705 6.883436 10.892625 1.077444 33 H 3.224353 2.147026 6.088845 12.467509 3.140560 34 H 3.498016 5.418131 1.960799 8.143182 4.745428 35 H 5.063218 5.866520 3.314885 10.914361 6.005700 36 H 7.351659 8.954626 3.340567 7.705718 8.582472 37 H 7.626000 9.512572 4.075953 5.620156 8.859120 38 H 8.842437 10.900127 5.825735 3.483232 10.019448 39 H 7.088643 9.347296 4.861777 3.484066 8.221063 40 H 5.504931 7.690624 2.492034 5.631934 6.768320 41 H 3.954027 4.919505 4.919191 10.748872 4.542400 42 H 6.460750 5.753884 8.246990 14.916047 6.337610 43 H 6.034404 5.190932 7.413505 14.629543 6.056119 44 H 3.283844 3.899634 3.763561 10.633520 4.107116 45 H 2.618761 4.195401 2.695794 8.930707 3.814723 46 H 5.622633 7.074989 2.924585 9.531949 6.711242 47 H 6.651822 7.841353 3.442860 10.486500 7.718123 48 H 5.879539 6.795513 4.132776 11.228141 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439432 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866900 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503785 1.499654 2.477765 17 C 7.054115 4.644539 4.772178 3.903883 4.682896 18 C 6.703043 4.263532 4.238302 3.656495 4.325983 19 C 10.730317 8.835798 8.880957 8.881368 9.192136 20 C 7.544454 5.242670 5.249701 4.912691 5.438175 21 C 8.531549 6.310137 6.508852 6.131032 6.725070 22 C 9.485618 7.381224 7.567787 7.321303 7.829383 23 C 9.563984 7.548522 7.584859 7.508280 7.869336 24 C 8.698207 6.686541 6.541144 6.558203 6.809135 25 C 7.652410 5.486383 5.286958 5.200040 5.508936 26 C 3.289897 2.527690 1.516852 2.516200 3.004242 27 C 4.023280 3.635920 2.525856 3.555030 3.567910 28 C 4.603742 4.771058 3.793516 4.696175 4.572024 29 C 4.615161 5.106177 4.334281 5.072601 5.081101 30 C 3.981995 4.383984 3.832053 4.406838 4.702395 31 C 3.266114 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118825 6.635760 7.563462 33 H 1.077242 2.824330 3.702742 4.709143 5.898403 34 H 4.705314 2.636688 1.919508 2.479207 3.009012 35 H 4.634236 2.753525 2.157469 1.089601 2.153844 36 H 7.918672 5.584719 5.821916 4.936883 5.688576 37 H 8.707969 6.489838 6.815578 6.306849 7.009024 38 H 10.312022 8.254076 8.534788 8.253635 8.805212 39 H 9.001468 7.130643 6.869672 7.025294 7.144962 40 H 7.109782 4.979521 4.552077 4.566374 4.737742 41 H 4.532060 3.894882 2.722456 3.780314 3.654165 42 H 5.438545 6.153181 5.413634 6.115880 6.037341 43 H 4.437164 5.042141 4.676266 5.095443 5.453630 44 H 2.639062 1.086283 2.183297 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183949 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257942 6.734673 27 C 4.828073 7.187824 6.530112 10.533957 7.362848 28 C 6.071543 8.466845 7.874735 11.876806 8.739052 29 C 6.522949 8.911685 8.507786 12.898496 9.517754 30 C 5.829227 8.135196 7.910535 12.682025 9.047036 31 C 4.500166 6.782135 6.560224 11.426203 7.714651 32 H 7.059459 8.501936 7.733299 10.105419 8.039393 33 H 5.474011 7.182300 7.017424 11.440146 8.010591 34 H 2.469949 4.213733 3.203082 7.088032 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032717 2.677066 4.580232 2.144418 41 H 4.847869 7.102474 6.268464 9.800992 6.920229 42 H 7.580138 9.971446 9.579791 13.920798 10.586204 43 H 6.474691 8.684829 8.601671 13.554857 9.808984 44 H 3.044550 4.662509 4.599543 9.535207 5.743940 45 H 2.631902 3.929980 3.455313 7.854195 4.314586 46 H 2.745155 4.782293 4.140399 8.473124 5.014346 47 H 2.699077 4.526463 4.395809 9.382359 5.560920 48 H 3.427887 5.713591 5.374944 10.150540 6.475031 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053781 8.999347 7.884728 6.674157 27 C 8.706514 9.618794 9.369062 8.138630 7.046381 28 C 10.083504 11.000273 10.732592 9.483814 8.412468 29 C 10.820362 11.833877 11.693966 10.504737 9.356101 30 C 10.279673 11.387048 11.407480 10.316220 9.085435 31 C 8.923703 10.050472 10.126335 9.084721 7.825781 32 H 8.967063 9.530761 9.244705 8.346248 7.705369 33 H 8.978104 10.028418 10.214516 9.380130 8.252386 34 H 5.149010 6.027422 5.843902 4.703083 3.517489 35 H 6.802507 8.064228 8.377822 7.511467 6.139643 36 H 2.909786 4.235109 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286221 9.086848 8.704996 7.418145 6.423314 42 H 11.894917 12.899770 12.734089 11.525452 10.396536 43 H 10.990613 12.148196 12.253385 11.212080 9.951461 44 H 6.708035 7.877715 8.206492 7.445256 6.197436 45 H 5.310717 6.356141 6.568056 5.796463 4.630713 46 H 6.362615 7.338385 7.212627 6.061812 4.842099 47 H 6.749164 7.894677 8.044862 7.085376 5.784787 48 H 7.780645 8.868293 8.852748 7.736777 6.467232 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138015 5.136980 5.711880 6.258395 6.254012 33 H 3.394625 4.308569 4.738320 4.449547 3.558704 34 H 3.181729 3.591589 4.973239 5.855000 5.614895 35 H 2.709738 3.938253 4.876728 4.949922 4.039020 36 H 7.234983 8.256508 9.528799 9.938566 9.113648 37 H 8.326342 9.154236 10.513605 11.135865 10.472986 38 H 10.034453 10.646295 12.028685 12.830234 12.335268 39 H 8.100613 8.172249 9.469106 10.584156 10.535687 40 H 5.845242 6.097179 7.445385 8.444296 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197840 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668827 6.124739 5.451742 46 H 3.360047 3.611671 4.716551 5.485224 5.324342 47 H 3.995925 4.610999 5.522546 5.912969 5.448130 48 H 2.664143 3.038843 3.795241 4.214886 3.949859 31 32 33 34 35 31 C 0.000000 32 H 5.716701 0.000000 33 H 2.932541 4.152789 0.000000 34 H 4.416178 5.389064 5.246802 0.000000 35 H 2.804369 7.004372 4.399137 3.488492 0.000000 36 H 7.763775 9.349421 8.016259 5.250123 5.199813 37 H 9.098921 9.416159 9.050783 5.696621 6.828910 38 H 10.984140 10.352313 10.832831 7.057466 8.936648 39 H 9.376958 8.350203 9.752555 4.963612 8.038002 40 H 7.066942 7.169704 7.724419 2.690502 5.584988 41 H 3.358331 5.064343 5.007927 3.154419 4.414021 42 H 3.376739 6.941872 5.223326 6.904352 5.947249 43 H 2.129389 6.932657 3.785535 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533781 2.451125 45 H 4.130978 4.682550 3.704984 2.395648 3.255622 46 H 4.353297 7.438525 6.392386 2.552609 3.054035 47 H 4.500946 8.579554 6.691701 3.836886 2.508506 48 H 3.199562 7.594903 5.775300 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465971 0.000000 41 H 8.175729 8.844705 10.138046 7.347799 5.422107 42 H 10.993772 12.213865 13.900900 11.566155 9.465812 43 H 9.610529 11.099373 13.062743 11.485293 9.182107 44 H 5.522498 6.719705 8.685212 7.982748 5.776833 45 H 4.826573 5.503562 7.206804 6.318121 4.271888 46 H 5.799914 6.801976 8.358397 6.287467 3.971033 47 H 5.429641 6.936460 8.818267 7.500077 5.133462 48 H 6.718183 8.072325 9.856950 7.990582 5.625226 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657838 6.246669 4.715723 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371376 6.436879 6.187926 4.651677 4.332074 47 H 4.720076 6.816398 6.074736 4.766617 4.906493 48 H 3.315710 5.103966 4.705259 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633554518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235029645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000027 -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2539. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2539. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3142 1761. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000132 0.000005765 0.000002289 2 9 0.000002925 0.000004317 0.000002048 3 9 -0.000002833 -0.000002482 -0.000001265 4 8 -0.000001044 -0.000001409 -0.000000731 5 7 0.000004617 -0.000001511 0.000000119 6 7 0.000004532 -0.000003640 -0.000000851 7 7 0.000007771 -0.000003143 -0.000000396 8 7 -0.000001395 0.000001291 0.000000304 9 7 -0.000003627 -0.000007577 -0.000003329 10 6 0.000006318 -0.000004616 -0.000001176 11 6 0.000006583 -0.000001047 0.000000469 12 6 0.000003226 0.000000693 0.000000619 13 6 0.000000154 0.000000839 0.000000408 14 6 -0.000001130 0.000003162 0.000001047 15 6 -0.000004095 0.000003411 0.000000796 16 6 -0.000000913 0.000003313 0.000001136 17 6 -0.000000227 0.000004156 0.000001613 18 6 -0.000001165 0.000001722 0.000000552 19 6 -0.000003302 -0.000005879 -0.000002760 20 6 -0.000001630 -0.000000238 -0.000000319 21 6 -0.000000852 -0.000000001 -0.000000088 22 6 -0.000001354 -0.000001899 -0.000000866 23 6 -0.000002683 -0.000004033 -0.000001840 24 6 -0.000003464 -0.000004264 -0.000002044 25 6 -0.000002995 -0.000002364 -0.000001272 26 6 0.000000103 0.000000810 0.000000386 27 6 -0.000001338 -0.000000867 -0.000000491 28 6 -0.000001395 -0.000000732 -0.000000592 29 6 -0.000000093 0.000000971 0.000000443 30 6 0.000001361 0.000002741 0.000001250 31 6 0.000001498 0.000002617 0.000001170 32 1 0.000006639 -0.000006818 -0.000001833 33 1 0.000006913 0.000000918 0.000001138 34 1 -0.000001384 -0.000001194 -0.000000637 35 1 -0.000000098 0.000004821 0.000001857 36 1 0.000000137 0.000004931 0.000001910 37 1 0.000000181 0.000001619 0.000000641 38 1 -0.000000768 -0.000001691 -0.000000778 39 1 -0.000004494 -0.000005921 -0.000002828 40 1 -0.000003568 -0.000002553 -0.000001430 41 1 -0.000002307 -0.000002347 -0.000001146 42 1 -0.000000212 0.000001025 0.000000388 43 1 0.000002438 0.000004192 0.000001909 44 1 0.000004212 0.000002407 0.000001449 45 1 0.000003163 0.000000055 0.000000390 46 1 -0.000005138 0.000001788 0.000000081 47 1 -0.000005084 0.000005122 0.000001390 48 1 -0.000004315 0.000003539 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007771 RMS 0.000002834 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 0.000000046 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= -1.02D-10 DEPred=-1.66D-11 R= 6.18D+00 Trust test= 6.18D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-4.13377519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 -0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 D12 -3.07198 0.00000 0.00000 0.00000 0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 0.00000 0.00000 0.08215 D14 -1.34686 -0.00000 0.00000 -0.00004 -0.00004 -1.34690 D15 2.79772 -0.00000 0.00000 -0.00004 -0.00004 2.79768 D16 0.75078 -0.00000 0.00000 -0.00004 -0.00004 0.75074 D17 1.70849 -0.00000 0.00000 -0.00004 -0.00004 1.70845 D18 -0.43011 -0.00000 0.00000 -0.00004 -0.00004 -0.43015 D19 -2.47705 -0.00000 0.00000 -0.00004 -0.00004 -2.47709 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D26 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13866 0.00000 0.00000 0.00000 0.00000 -3.13866 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.959928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103304 6.707144 2 9 0 -1.697557 11.031062 3.033304 3 9 0 2.321382 9.169070 -0.073988 4 8 0 1.177220 8.315224 4.492737 5 7 0 1.079577 11.286800 4.980645 6 7 0 2.365577 11.070348 5.324607 7 7 0 2.158131 13.025399 4.211687 8 7 0 -0.480595 7.326327 6.511786 9 7 0 3.577260 4.015119 12.028392 10 6 0 2.968205 12.140253 4.843215 11 6 0 0.976825 12.448665 4.315863 12 6 0 0.046913 10.313866 5.240958 13 6 0 0.063458 9.133618 4.239666 14 6 0 -1.258227 8.319405 4.395992 15 6 0 -1.262749 7.089752 3.487174 16 6 0 -1.428023 7.895502 5.824431 17 6 0 -2.170545 7.374882 8.072384 18 6 0 -0.877245 7.027821 7.795494 19 6 0 2.820838 4.525201 11.312918 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209540 6.270304 10.078508 22 6 0 0.686236 5.659425 10.933960 23 6 0 1.889850 5.153181 10.432453 24 6 0 2.181543 5.265134 9.070323 25 6 0 1.275833 5.875757 8.223197 26 6 0 0.192921 9.629568 2.812041 27 6 0 1.221438 9.171286 1.995204 28 6 0 1.317943 9.627568 0.693817 29 6 0 0.424516 10.533169 0.153483 30 6 0 -0.603803 11.000347 0.960227 31 6 0 -0.697590 10.542466 2.259105 32 1 0 4.028968 12.289561 4.958861 33 1 0 0.036862 12.824710 3.947745 34 1 0 0.991239 7.853631 5.328413 35 1 0 -2.085159 8.975308 4.125427 36 1 0 -2.727357 7.232296 8.982131 37 1 0 -1.127890 6.671750 10.482419 38 1 0 0.464226 5.577260 11.987848 39 1 0 3.110961 4.872872 8.683913 40 1 0 1.495134 5.957193 7.169196 41 1 0 1.937586 8.464208 2.381898 42 1 0 0.535072 10.864552 -0.868062 43 1 0 -1.328210 11.713661 0.596301 44 1 0 -0.907553 10.831578 5.209645 45 1 0 0.199239 9.921168 6.243409 46 1 0 -0.412446 6.452175 3.721744 47 1 0 -2.178373 6.518445 3.627684 48 1 0 -1.197889 7.387580 2.442203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646895 4.215456 4.784678 0.000000 5 N 5.382691 3.401472 5.619268 3.012947 0.000000 6 N 6.202314 4.664834 5.723779 3.113665 1.348688 7 N 7.487695 4.498033 5.767576 4.819433 2.185705 8 N 2.551095 5.225504 7.390480 2.793354 4.523701 9 N 9.328335 12.568164 13.213933 9.002065 10.430077 10 C 7.364633 5.125955 5.781452 4.238079 2.077062 11 C 6.296865 3.287381 5.642195 4.142074 1.342544 12 C 3.966869 2.903667 5.893422 2.414954 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752957 3.991113 5.463647 2.909706 5.033106 16 C 1.731130 4.206516 7.104320 2.955819 4.301271 17 C 1.711847 6.243692 9.474170 4.990555 5.951910 18 C 2.538372 6.275134 8.760417 4.097125 5.467305 19 C 8.171536 11.458365 12.307583 7.973746 9.425969 20 C 3.975418 7.547007 9.488104 4.770620 6.242817 21 C 4.688144 8.632144 10.857329 6.107834 7.267411 22 C 6.059574 9.846691 11.669029 6.984532 8.201465 23 C 6.748997 10.107739 11.256060 6.766578 8.246213 24 C 6.283995 9.205375 9.943776 5.591601 7.362082 25 C 4.971910 7.896405 8.987901 4.458369 6.311263 26 C 5.204201 2.363694 3.615463 2.349699 2.869742 27 C 6.352232 3.613441 2.343382 2.640543 3.661746 28 C 7.503110 4.066477 1.344111 4.021672 4.602908 29 C 7.741096 3.611711 2.347469 4.931021 4.929356 30 C 6.834068 2.344118 3.602760 4.781272 4.368018 31 C 5.531431 1.355745 4.055088 3.669419 3.334536 32 H 8.284215 6.171279 6.163026 4.913766 3.115271 33 H 6.208585 2.657364 5.895513 4.683257 2.125865 34 H 4.138285 4.753232 5.717132 0.972631 3.451868 35 H 2.844978 2.359893 6.090176 3.348693 4.011228 36 H 2.442323 7.132998 10.547708 6.047571 6.851543 37 H 4.410412 8.649708 11.382962 6.625015 7.512730 38 H 6.752957 10.705192 12.721557 8.011335 9.059713 39 H 7.106795 9.642331 9.786807 5.758047 7.679791 40 H 4.915238 7.283065 7.966339 3.581175 5.776431 41 H 6.501202 4.497481 2.583701 2.248554 3.931499 42 H 8.765043 4.498112 2.587686 5.970728 5.889155 43 H 7.270203 2.557605 4.499306 5.745326 5.020171 44 H 3.696795 2.323867 6.411453 3.345486 2.051427 45 H 3.625084 3.890305 6.706613 2.569116 2.057795 46 H 4.223722 4.805379 5.409521 2.567571 5.213881 47 H 3.538275 4.576919 6.401249 3.903426 5.931437 48 H 4.648451 3.724786 4.678696 3.272057 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850544 6.688255 0.000000 9 N 9.807403 12.012492 7.606788 0.000000 10 C 1.318938 1.355924 6.152417 10.863495 0.000000 11 C 2.201353 1.318697 5.760598 11.720498 2.082982 12 C 2.440382 3.587347 3.289173 9.909935 3.468117 13 C 3.198089 4.419774 2.953781 9.960426 4.223941 14 C 4.643487 5.818235 2.463229 10.008114 5.715034 15 C 5.690875 6.889068 3.133051 10.287441 6.726617 16 C 4.972009 6.463536 1.301552 8.865628 6.189307 17 C 6.463988 8.097577 2.300816 7.744370 7.716414 18 C 5.741359 7.617620 1.376351 6.843714 7.045595 19 C 8.882909 11.095947 6.465032 1.159422 9.993388 20 C 6.221065 8.289315 2.455748 5.377765 7.516391 21 C 7.229884 9.255094 3.729633 4.819519 8.483081 22 C 7.972648 10.080328 4.867821 3.501363 9.181813 23 C 7.831301 10.037018 5.070819 2.586418 9.012303 24 C 6.911205 9.155796 4.228665 3.501533 8.108917 25 C 6.047573 8.245487 2.849232 4.820586 7.316578 26 C 3.620673 4.165661 4.409836 11.310036 4.258099 27 C 4.000052 4.543609 5.167233 11.523923 4.469578 28 C 4.962194 4.962518 6.509931 12.848217 5.123910 29 C 5.549487 5.068102 7.178515 13.908207 5.571953 30 C 5.279198 4.722405 6.658334 13.739686 5.397798 31 C 4.365657 4.258249 5.336284 12.502782 4.761155 32 H 2.094545 2.144705 6.883416 10.892598 1.077444 33 H 3.224353 2.147027 6.088865 12.467564 3.140560 34 H 3.498012 5.418109 1.960794 8.143181 4.745413 35 H 5.063228 5.866532 3.314886 10.914363 6.005713 36 H 7.351605 8.954618 3.340567 7.705720 8.582430 37 H 7.625943 9.512565 4.075953 5.620156 8.859072 38 H 8.842394 10.900128 5.825734 3.483232 10.019410 39 H 7.088671 9.347321 4.861775 3.484065 8.221082 40 H 5.504956 7.690642 2.492032 5.631934 6.768336 41 H 3.954071 4.919475 4.919181 10.748849 4.542418 42 H 6.460824 5.753905 8.246985 14.916037 6.337683 43 H 6.034468 5.190978 7.413509 14.629555 6.056190 44 H 3.283840 3.899640 3.763595 10.633578 4.107116 45 H 2.618747 4.195403 2.695811 8.930760 3.814716 46 H 5.622642 7.074969 2.924572 9.531914 6.711239 47 H 6.651831 7.841351 3.442843 10.486460 7.718129 48 H 5.879568 6.795510 4.132767 11.228114 6.760850 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439415 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866887 3.896907 2.549992 1.529058 0.000000 16 C 5.365666 2.892121 2.503783 1.499654 2.477765 17 C 7.054123 4.644536 4.772174 3.903883 4.682899 18 C 6.703056 4.263545 4.238304 3.656494 4.325976 19 C 10.730352 8.835836 8.880966 8.881364 9.192109 20 C 7.544475 5.242694 5.249706 4.912689 5.438160 21 C 8.531570 6.310154 6.508853 6.131031 6.725059 22 C 9.485644 7.381248 7.567790 7.321301 7.829367 23 C 9.564015 7.548557 7.584867 7.508277 7.869313 24 C 8.698238 6.686582 6.541154 6.558198 6.809106 25 C 7.652436 5.486420 5.286968 5.200036 5.508910 26 C 3.289877 2.527691 1.516852 2.516199 3.004238 27 C 4.023246 3.635921 2.525855 3.555028 3.567905 28 C 4.603712 4.771060 3.793516 4.696173 4.572015 29 C 4.615146 5.106181 4.334281 5.072599 5.081090 30 C 3.981997 4.383988 3.832053 4.406836 4.702385 31 C 3.266116 3.081881 2.546893 3.134102 3.707936 32 H 3.123194 4.454179 5.118836 6.635766 7.563475 33 H 1.077242 2.824330 3.702713 4.709135 5.898378 34 H 4.705295 2.636694 1.919509 2.479204 3.009008 35 H 4.634245 2.753521 2.157468 1.089601 2.153845 36 H 7.918682 5.584713 5.821911 4.936883 5.688580 37 H 8.707984 6.489845 6.815576 6.306849 7.009020 38 H 10.312048 8.254097 8.534789 8.253635 8.805199 39 H 9.001503 7.130691 6.869685 7.025288 7.144928 40 H 7.109808 4.979563 4.552090 4.566367 4.737710 41 H 4.532017 3.894882 2.722456 3.780312 3.654163 42 H 5.438532 6.153185 5.413634 6.115877 6.037330 43 H 4.437179 5.042146 4.676266 5.095441 5.453620 44 H 2.639071 1.086283 2.183298 2.663835 4.134530 45 H 3.272356 1.087347 2.157234 2.846542 4.213212 46 H 6.183926 4.175126 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818467 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496361 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722687 10.257944 6.734673 27 C 4.828069 7.187818 6.530105 10.533944 7.362839 28 C 6.071539 8.466840 7.874728 11.876790 8.739042 29 C 6.522947 8.911683 8.507783 12.898489 9.517750 30 C 5.829227 8.135198 7.910538 12.682030 9.047039 31 C 4.500167 6.782137 6.560229 11.426213 7.714658 32 H 7.059442 8.501885 7.733261 10.105390 8.039354 33 H 5.474024 7.182333 7.017456 11.440199 8.010631 34 H 2.469942 4.213722 3.203074 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718417 2.721981 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847864 7.102464 6.268452 9.800971 6.920213 42 H 7.580136 9.971445 9.579788 13.920789 10.586198 43 H 6.474693 8.684834 8.601677 13.554868 9.808992 44 H 3.044569 4.662528 4.599577 9.535263 5.743983 45 H 2.631891 3.929961 3.455321 7.854245 4.314613 46 H 2.745156 4.782297 4.140391 8.473091 5.014328 47 H 2.699075 4.526467 4.395797 9.382322 5.560898 48 H 3.427887 5.713594 5.374938 10.150515 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999349 7.884731 6.674159 27 C 8.706503 9.618782 9.369051 8.138619 7.046372 28 C 10.083494 11.000261 10.732579 9.483801 8.412456 29 C 10.820358 11.833873 11.693960 10.504730 9.356094 30 C 10.279679 11.387054 11.407485 10.316224 9.085438 31 C 8.923711 10.050481 10.126344 9.084730 7.825788 32 H 8.967005 9.530707 9.244671 8.346236 7.705356 33 H 8.978152 10.028469 10.214566 9.380173 8.252423 34 H 5.148999 6.027414 5.843899 4.703087 3.517492 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286203 9.086828 8.704976 7.418127 6.423298 42 H 11.894913 12.899764 12.734081 11.525443 10.396527 43 H 10.990623 12.148208 12.253395 11.212088 9.951467 44 H 6.708075 7.877761 8.206545 7.445311 6.197486 45 H 5.310734 6.356169 6.568101 5.796518 4.630763 46 H 6.362601 7.338365 7.212597 6.061777 4.842068 47 H 6.749148 7.894654 8.044828 7.085335 5.784749 48 H 7.780635 8.868279 8.852726 7.736750 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138060 5.137035 5.711958 6.258486 6.254096 33 H 3.394571 4.308497 4.738242 4.449479 3.558654 34 H 3.181727 3.591586 4.973235 5.854997 5.614893 35 H 2.709740 3.938254 4.876730 4.949923 4.039022 36 H 7.234981 8.256501 9.528795 9.938566 9.113651 37 H 8.326339 9.154225 10.513595 11.135863 10.472992 38 H 10.034453 10.646282 12.028673 12.830230 12.335274 39 H 8.100617 8.172239 9.469091 10.584148 10.535690 40 H 5.845246 6.097172 7.445374 8.444289 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197833 5.176405 5.237196 4.263602 45 H 3.443742 4.433335 5.668834 6.124744 5.451745 46 H 3.360038 3.611659 4.716535 5.485207 5.324327 47 H 3.995922 4.610995 5.522540 5.912961 5.448123 48 H 2.664140 3.038842 3.795235 4.214874 3.949845 31 32 33 34 35 31 C 0.000000 32 H 5.716763 0.000000 33 H 2.932501 4.152789 0.000000 34 H 4.416178 5.389048 5.246781 0.000000 35 H 2.804370 7.004388 4.399142 3.488489 0.000000 36 H 7.763778 9.349362 8.016299 5.250111 5.199815 37 H 9.098928 9.416086 9.050831 5.696607 6.828916 38 H 10.984149 10.352248 10.832887 7.057456 8.936652 39 H 9.376968 8.350211 9.752595 4.963621 8.038000 40 H 7.066949 7.169713 7.724448 2.690515 5.584984 41 H 3.358331 5.064380 5.007855 3.154414 4.414022 42 H 3.376739 6.941973 5.223258 6.904349 5.947251 43 H 2.129389 6.932745 3.785503 6.532424 4.530594 44 H 2.972096 5.153431 2.541040 3.533792 2.451127 45 H 4.130979 4.682540 3.704996 2.395661 3.255606 46 H 4.353286 7.438527 6.392351 2.552605 3.054035 47 H 4.500941 8.579563 6.691688 3.836879 2.508508 48 H 3.199551 7.594934 5.775262 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263486 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175718 8.844687 10.138024 7.347782 5.422095 42 H 10.993772 12.213863 13.900896 11.566143 9.465802 43 H 9.610535 11.099384 13.062756 11.485300 9.182111 44 H 5.522515 6.719738 8.685257 7.982806 5.776884 45 H 4.826551 5.503562 7.206826 6.318187 4.271947 46 H 5.799920 6.801970 8.358379 6.287425 3.970994 47 H 5.429647 6.936455 8.818248 7.500028 5.133417 48 H 6.718187 8.072322 9.856938 7.990550 5.625197 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478376 7.181628 6.118494 1.767061 0.000000 46 H 3.371366 6.436861 6.187912 4.651683 4.332074 47 H 4.720073 6.816389 6.074729 4.766624 4.906483 48 H 3.315715 5.103954 4.705243 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6627782172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229257425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000029 0.000011 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2750 392. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000105 0.000005794 0.000002220 2 9 0.000002930 0.000004372 0.000002017 3 9 -0.000002789 -0.000002490 -0.000001335 4 8 -0.000001143 -0.000001312 -0.000000574 5 7 0.000005078 -0.000001025 0.000000008 6 7 0.000004821 -0.000003918 -0.000000960 7 7 0.000007219 -0.000003124 -0.000000246 8 7 -0.000001559 0.000001286 0.000000351 9 7 -0.000003703 -0.000007477 -0.000003383 10 6 0.000006318 -0.000004999 -0.000001028 11 6 0.000006408 -0.000000826 0.000000338 12 6 0.000003143 0.000000469 0.000000593 13 6 0.000000373 0.000000710 0.000000253 14 6 -0.000001187 0.000003273 0.000001184 15 6 -0.000004136 0.000003445 0.000000890 16 6 -0.000000913 0.000003114 0.000001147 17 6 -0.000000280 0.000004053 0.000001507 18 6 -0.000001036 0.000001776 0.000000546 19 6 -0.000003175 -0.000006017 -0.000002646 20 6 -0.000001650 -0.000000213 -0.000000245 21 6 -0.000000876 -0.000000017 -0.000000118 22 6 -0.000001401 -0.000001855 -0.000000930 23 6 -0.000002697 -0.000004003 -0.000001914 24 6 -0.000003493 -0.000004253 -0.000002072 25 6 -0.000002887 -0.000002393 -0.000001273 26 6 0.000000203 0.000000897 0.000000306 27 6 -0.000001262 -0.000000914 -0.000000517 28 6 -0.000001395 -0.000000836 -0.000000325 29 6 -0.000000093 0.000001057 0.000000313 30 6 0.000001371 0.000002776 0.000001208 31 6 0.000001396 0.000002679 0.000001230 32 1 0.000006730 -0.000006780 -0.000001858 33 1 0.000006992 0.000000866 0.000001210 34 1 -0.000001312 -0.000001201 -0.000000617 35 1 -0.000000154 0.000004828 0.000001857 36 1 0.000000146 0.000004960 0.000001965 37 1 0.000000183 0.000001621 0.000000659 38 1 -0.000000781 -0.000001695 -0.000000719 39 1 -0.000004487 -0.000005899 -0.000002830 40 1 -0.000003553 -0.000002549 -0.000001397 41 1 -0.000002390 -0.000002276 -0.000001213 42 1 -0.000000219 0.000001040 0.000000361 43 1 0.000002435 0.000004193 0.000001925 44 1 0.000004050 0.000002348 0.000001378 45 1 0.000003206 0.000000103 0.000000434 46 1 -0.000005137 0.000001780 0.000000083 47 1 -0.000005079 0.000005095 0.000001367 48 1 -0.000004318 0.000003537 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007477 RMS 0.000002833 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 0.000000052 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= 1.37D-10 DEPred=-1.96D-11 R=-6.98D+00 Trust test=-6.98D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.16544946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 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1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 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D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.425420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103274 6.707126 2 9 0 -1.697536 11.031075 3.033333 3 9 0 2.321369 9.169084 -0.074004 4 8 0 1.177219 8.315188 4.492717 5 7 0 1.079593 11.286777 4.980639 6 7 0 2.365610 11.070309 5.324530 7 7 0 2.158113 13.025405 4.211698 8 7 0 -0.480597 7.326319 6.511782 9 7 0 3.577260 4.015174 12.028427 10 6 0 2.968216 12.140232 4.843150 11 6 0 0.976810 12.448669 4.315908 12 6 0 0.046939 10.313836 5.240966 13 6 0 0.063466 9.133599 4.239661 14 6 0 -1.258227 8.319398 4.395986 15 6 0 -1.262764 7.089750 3.487161 16 6 0 -1.428026 7.895487 5.824423 17 6 0 -2.170557 7.374855 8.072369 18 6 0 -0.877252 7.027808 7.795487 19 6 0 2.820837 4.525243 11.312945 20 6 0 0.069062 6.385241 8.712452 21 6 0 -0.209557 6.270297 10.078506 22 6 0 0.686220 5.659431 10.933966 23 6 0 1.889847 5.153208 10.432471 24 6 0 2.181552 5.265166 9.070343 25 6 0 1.275841 5.875775 8.223209 26 6 0 0.192926 9.629564 2.812041 27 6 0 1.221434 9.171282 1.995193 28 6 0 1.317938 9.627581 0.693812 29 6 0 0.424518 10.533200 0.153495 30 6 0 -0.603791 11.000378 0.960250 31 6 0 -0.697578 10.542480 2.259123 32 1 0 4.028986 12.289533 4.958750 33 1 0 0.036831 12.824731 3.947850 34 1 0 0.991242 7.853599 5.328396 35 1 0 -2.085154 8.975310 4.125427 36 1 0 -2.727373 7.232264 8.982113 37 1 0 -1.127918 6.671728 10.482409 38 1 0 0.464201 5.577262 11.987852 39 1 0 3.110980 4.872919 8.683943 40 1 0 1.495151 5.957215 7.169211 41 1 0 1.937576 8.464191 2.381874 42 1 0 0.535073 10.864597 -0.868045 43 1 0 -1.328193 11.713705 0.596338 44 1 0 -0.907529 10.831546 5.209676 45 1 0 0.199286 9.921129 6.243410 46 1 0 -0.412469 6.452161 3.721727 47 1 0 -2.178396 6.518453 3.627666 48 1 0 -1.197900 7.387584 2.442192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646905 4.215455 4.784680 0.000000 5 N 5.382712 3.401445 5.619258 3.012962 0.000000 6 N 6.202360 4.664790 5.723704 3.113659 1.348688 7 N 7.487704 4.497991 5.767591 4.819468 2.185704 8 N 2.551095 5.225492 7.390492 2.793356 4.523695 9 N 9.328335 12.568136 13.213966 9.002068 10.430046 10 C 7.364667 5.125905 5.781396 4.238093 2.077062 11 C 6.296862 3.287354 5.642237 4.142112 1.342544 12 C 3.966888 2.903664 5.893420 2.414955 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789326 2.437371 3.822638 15 C 3.752944 3.991119 5.463656 2.909701 5.033106 16 C 1.731130 4.206510 7.104326 2.955823 4.301276 17 C 1.711847 6.243683 9.474178 4.990565 5.951924 18 C 2.538372 6.275120 8.760430 4.097132 5.467306 19 C 8.171536 11.458338 12.307614 7.973749 9.425942 20 C 3.975418 7.546988 9.488123 4.770625 6.242808 21 C 4.688142 8.632123 10.857348 6.107844 7.267409 22 C 6.059572 9.846667 11.669053 6.984541 8.201455 23 C 6.748997 10.107714 11.256087 6.766582 8.246191 24 C 6.283996 9.205353 9.943803 5.591599 7.362051 25 C 4.971912 7.896385 8.987923 4.458366 6.311237 26 C 5.204204 2.363694 3.615463 2.349700 2.869730 27 C 6.352236 3.613441 2.343382 2.640545 3.661738 28 C 7.503112 4.066477 1.344111 4.021673 4.602893 29 C 7.741096 3.611712 2.347469 4.931023 4.929333 30 C 6.834067 2.344119 3.602760 4.781273 4.367989 31 C 5.531432 1.355745 4.055088 3.669419 3.334511 32 H 8.284259 6.171223 6.162935 4.913774 3.115271 33 H 6.208560 2.657361 5.895607 4.683305 2.125866 34 H 4.138298 4.753230 5.717138 0.972631 3.451877 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132988 10.547717 6.047582 6.851559 37 H 4.410408 8.649688 11.382980 6.625030 7.512739 38 H 6.752954 10.705167 12.721582 8.011347 9.059708 39 H 7.106797 9.642308 9.786836 5.758039 7.679751 40 H 4.915242 7.283048 7.966361 3.581164 5.776397 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765042 4.498112 2.587686 5.970730 5.889130 43 H 7.270200 2.557605 4.499306 5.745327 5.020139 44 H 3.696792 2.323874 6.411462 3.345484 2.051426 45 H 3.625126 3.890309 6.706603 2.569109 2.057797 46 H 4.223708 4.805387 5.409540 2.567568 5.213888 47 H 3.538256 4.576922 6.401257 3.903424 5.931436 48 H 4.648441 3.724798 4.678700 3.272048 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850558 6.688255 0.000000 9 N 9.807408 12.012472 7.606790 0.000000 10 C 1.318938 1.355924 6.152430 10.863503 0.000000 11 C 2.201354 1.318696 5.760587 11.720457 2.082982 12 C 2.440383 3.587346 3.289153 9.909891 3.468117 13 C 3.198070 4.419784 2.953777 9.960416 4.223934 14 C 4.643479 5.818234 2.463231 10.008118 5.715029 15 C 5.690859 6.889075 3.133063 10.287472 6.726609 16 C 4.972027 6.463539 1.301551 8.865629 6.189321 17 C 6.464039 8.097585 2.300816 7.744369 7.716453 18 C 5.741393 7.617622 1.376351 6.843714 7.045623 19 C 8.882918 11.095931 6.465034 1.159422 9.993399 20 C 6.221093 8.289312 2.455748 5.377765 7.516416 21 C 7.229930 9.255095 3.729633 4.819518 8.483120 22 C 7.972686 10.080324 4.867822 3.501363 9.181847 23 C 7.831315 10.037005 5.070820 2.586418 9.012319 24 C 6.911199 9.155779 4.228667 3.501534 8.108917 25 C 6.047571 8.245473 2.849234 4.820586 7.316580 26 C 3.620621 4.165661 4.409836 11.310033 4.258062 27 C 3.999990 4.543624 5.167241 11.523938 4.469538 28 C 4.962119 4.962521 6.509939 12.848235 5.123850 29 C 5.549407 5.068081 7.178519 13.908215 5.571877 30 C 5.279126 4.722368 6.658332 13.739680 5.397723 31 C 4.365597 4.258220 5.336280 12.502770 4.761098 32 H 2.094546 2.144705 6.883438 10.892630 1.077444 33 H 3.224353 2.147026 6.088843 12.467504 3.140560 34 H 3.498017 5.418134 1.960800 8.143182 4.745431 35 H 5.063217 5.866518 3.314885 10.914361 6.005698 36 H 7.351665 8.954626 3.340567 7.705718 8.582476 37 H 7.626006 9.512572 4.075953 5.620156 8.859124 38 H 8.842442 10.900126 5.825735 3.483232 10.019452 39 H 7.088644 9.347297 4.861777 3.484066 8.221065 40 H 5.504931 7.690625 2.492035 5.631934 6.768321 41 H 3.954021 4.919508 4.919193 10.748874 4.542397 42 H 6.460741 5.753881 8.246990 14.916048 6.337601 43 H 6.034396 5.190926 7.413505 14.629542 6.056110 44 H 3.283845 3.899633 3.763557 10.633514 4.107116 45 H 2.618762 4.195401 2.695793 8.930702 3.814724 46 H 5.622632 7.074991 2.924586 9.531952 6.711242 47 H 6.651821 7.841353 3.442861 10.486504 7.718122 48 H 5.879535 6.795514 4.132777 11.228143 6.760827 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439433 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866901 3.896908 2.549992 1.529058 0.000000 16 C 5.365661 2.892120 2.503785 1.499654 2.477765 17 C 7.054113 4.644539 4.772179 3.903882 4.682896 18 C 6.703041 4.263531 4.238302 3.656495 4.325983 19 C 10.730314 8.835794 8.880957 8.881368 9.192138 20 C 7.544452 5.242668 5.249701 4.912691 5.438176 21 C 8.531546 6.310134 6.508852 6.131032 6.725071 22 C 9.485615 7.381221 7.567786 7.321303 7.829384 23 C 9.563981 7.548518 7.584858 7.508281 7.869338 24 C 8.698205 6.686537 6.541143 6.558203 6.809137 25 C 7.652408 5.486380 5.286958 5.200041 5.508938 26 C 3.289900 2.527690 1.516852 2.516200 3.004243 27 C 4.023285 3.635919 2.525856 3.555030 3.567911 28 C 4.603746 4.771058 3.793516 4.696176 4.572025 29 C 4.615162 5.106177 4.334281 5.072601 5.081102 30 C 3.981995 4.383984 3.832053 4.406838 4.702397 31 C 3.266113 3.081878 2.546893 3.134104 3.707945 32 H 3.123195 4.454180 5.118824 6.635759 7.563460 33 H 1.077242 2.824330 3.702745 4.709143 5.898406 34 H 4.705317 2.636687 1.919508 2.479207 3.009012 35 H 4.634235 2.753525 2.157469 1.089601 2.153844 36 H 7.918670 5.584718 5.821916 4.936883 5.688576 37 H 8.707965 6.489836 6.815578 6.306848 7.009024 38 H 10.312019 8.254073 8.534787 8.253635 8.805214 39 H 9.001466 7.130640 6.869671 7.025294 7.144965 40 H 7.109781 4.979518 4.552076 4.566374 4.737745 41 H 4.532066 3.894882 2.722456 3.780314 3.654166 42 H 5.438546 6.153180 5.413634 6.115881 6.037343 43 H 4.437162 5.042141 4.676266 5.095443 5.453632 44 H 2.639061 1.086283 2.183297 2.663826 4.134524 45 H 3.272349 1.087347 2.157234 2.846552 4.213218 46 H 6.183951 4.175126 2.772161 2.157894 1.088367 47 H 6.752515 4.686126 3.498495 2.163429 1.088348 48 H 5.818484 4.236238 2.805442 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257942 6.734673 27 C 4.828074 7.187825 6.530113 10.533958 7.362849 28 C 6.071543 8.466846 7.874736 11.876807 8.739053 29 C 6.522950 8.911685 8.507786 12.898497 9.517755 30 C 5.829227 8.135195 7.910535 12.682025 9.047035 31 C 4.500166 6.782134 6.560223 11.426202 7.714650 32 H 7.059462 8.501941 7.733304 10.105425 8.039398 33 H 5.474009 7.182295 7.017420 11.440141 8.010586 34 H 2.469950 4.213735 3.203083 7.088033 3.802411 35 H 2.117645 4.259941 4.326792 9.774060 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756370 4.032718 2.677066 4.580232 2.144418 41 H 4.847870 7.102475 6.268466 9.800995 6.920231 42 H 7.580139 9.971446 9.579792 13.920800 10.586204 43 H 6.474691 8.684828 8.601670 13.554855 9.808983 44 H 3.044548 4.662506 4.599539 9.535201 5.743935 45 H 2.631903 3.929981 3.455312 7.854190 4.314583 46 H 2.745155 4.782293 4.140400 8.473126 5.014348 47 H 2.699077 4.526464 4.395810 9.382363 5.560922 48 H 3.427888 5.713591 5.374944 10.150542 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053781 8.999347 7.884729 6.674157 27 C 8.706515 9.618795 9.369064 8.138631 7.046383 28 C 10.083505 11.000274 10.732594 9.483816 8.412469 29 C 10.820362 11.833878 11.693966 10.504738 9.356102 30 C 10.279673 11.387047 11.407480 10.316220 9.085435 31 C 8.923702 10.050471 10.126334 9.084721 7.825780 32 H 8.967070 9.530768 9.244710 8.346253 7.705374 33 H 8.978098 10.028412 10.214511 9.380127 8.252383 34 H 5.149011 6.027423 5.843902 4.703083 3.517489 35 H 6.802507 8.064227 8.377822 7.511467 6.139643 36 H 2.909786 4.235109 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286223 9.086851 8.704999 7.418147 6.423316 42 H 11.894917 12.899770 12.734090 11.525454 10.396537 43 H 10.990612 12.148195 12.253384 11.212079 9.951461 44 H 6.708029 7.877709 8.206487 7.445251 6.197431 45 H 5.310714 6.356138 6.568052 5.796457 4.630708 46 H 6.362616 7.338387 7.212629 6.061815 4.842102 47 H 6.749166 7.894679 8.044865 7.085380 5.784790 48 H 7.780645 8.868295 8.852750 7.736779 6.467234 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138010 5.136974 5.711870 6.258383 6.254002 33 H 3.394631 4.308578 4.738329 4.449556 3.558709 34 H 3.181729 3.591590 4.973239 5.855001 5.614895 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234983 8.256508 9.528800 9.938566 9.113647 37 H 8.326341 9.154237 10.513606 11.135865 10.472985 38 H 10.034453 10.646296 12.028686 12.830234 12.335266 39 H 8.100613 8.172251 9.469108 10.584158 10.535687 40 H 5.845243 6.097181 7.445387 8.444298 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899037 4.197840 5.176414 5.237206 4.263611 45 H 3.443739 4.433329 5.668826 6.124738 5.451741 46 H 3.360048 3.611673 4.716553 5.485227 5.324344 47 H 3.995925 4.610999 5.522547 5.912970 5.448131 48 H 2.664144 3.038843 3.795242 4.214887 3.949861 31 32 33 34 35 31 C 0.000000 32 H 5.716693 0.000000 33 H 2.932546 4.152789 0.000000 34 H 4.416178 5.389066 5.246805 0.000000 35 H 2.804369 7.004371 4.399136 3.488493 0.000000 36 H 7.763775 9.349428 8.016253 5.250124 5.199813 37 H 9.098920 9.416166 9.050776 5.696623 6.828909 38 H 10.984138 10.352321 10.832824 7.057467 8.936647 39 H 9.376958 8.350207 9.752552 4.963612 8.038002 40 H 7.066943 7.169707 7.724418 2.690501 5.584989 41 H 3.358331 5.064338 5.007936 3.154419 4.414021 42 H 3.376739 6.941859 5.223334 6.904352 5.947249 43 H 2.129389 6.932646 3.785538 6.532424 4.530593 44 H 2.972104 5.153433 2.541025 3.533779 2.451124 45 H 4.130978 4.682552 3.704982 2.395647 3.255624 46 H 4.353299 7.438525 6.392390 2.552610 3.054035 47 H 4.500947 8.579552 6.691703 3.836886 2.508506 48 H 3.199564 7.594900 5.775304 3.652353 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465971 0.000000 41 H 8.175730 8.844707 10.138048 7.347802 5.422109 42 H 10.993772 12.213865 13.900901 11.566157 9.465814 43 H 9.610528 11.099371 13.062741 11.485293 9.182108 44 H 5.522494 6.719700 8.685207 7.982743 5.776828 45 H 4.826574 5.503561 7.206801 6.318116 4.271883 46 H 5.799914 6.801977 8.358398 6.287470 3.971036 47 H 5.429642 6.936461 8.818269 7.500081 5.133466 48 H 6.718183 8.072325 9.856951 7.990585 5.625228 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246671 4.715724 0.000000 45 H 4.478368 7.181621 6.118491 1.767061 0.000000 46 H 3.371378 6.436881 6.187928 4.651676 4.332074 47 H 4.720076 6.816399 6.074737 4.766616 4.906494 48 H 3.315710 5.103968 4.705261 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6634301301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235776408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000033 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3091 1659. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000137 0.000005761 0.000002299 2 9 0.000002927 0.000004307 0.000002053 3 9 -0.000002837 -0.000002482 -0.000001258 4 8 -0.000001033 -0.000001417 -0.000000754 5 7 0.000004530 -0.000001588 0.000000158 6 7 0.000004489 -0.000003603 -0.000000858 7 7 0.000007857 -0.000003143 -0.000000407 8 7 -0.000001379 0.000001300 0.000000294 9 7 -0.000003615 -0.000007588 -0.000003321 10 6 0.000006313 -0.000004546 -0.000001200 11 6 0.000006638 -0.000001086 0.000000480 12 6 0.000003243 0.000000720 0.000000624 13 6 0.000000118 0.000000851 0.000000421 14 6 -0.000001117 0.000003156 0.000001029 15 6 -0.000004093 0.000003407 0.000000785 16 6 -0.000000911 0.000003330 0.000001133 17 6 -0.000000225 0.000004166 0.000001624 18 6 -0.000001182 0.000001716 0.000000551 19 6 -0.000003326 -0.000005860 -0.000002779 20 6 -0.000001627 -0.000000241 -0.000000326 21 6 -0.000000847 -0.000000002 -0.000000082 22 6 -0.000001348 -0.000001906 -0.000000857 23 6 -0.000002678 -0.000004039 -0.000001827 24 6 -0.000003458 -0.000004266 -0.000002037 25 6 -0.000003007 -0.000002359 -0.000001274 26 6 0.000000085 0.000000804 0.000000398 27 6 -0.000001350 -0.000000861 -0.000000482 28 6 -0.000001395 -0.000000715 -0.000000631 29 6 -0.000000094 0.000000961 0.000000461 30 6 0.000001362 0.000002734 0.000001258 31 6 0.000001513 0.000002605 0.000001160 32 1 0.000006625 -0.000006822 -0.000001830 33 1 0.000006898 0.000000925 0.000001131 34 1 -0.000001391 -0.000001198 -0.000000634 35 1 -0.000000090 0.000004820 0.000001857 36 1 0.000000136 0.000004929 0.000001903 37 1 0.000000180 0.000001618 0.000000639 38 1 -0.000000766 -0.000001691 -0.000000786 39 1 -0.000004495 -0.000005922 -0.000002828 40 1 -0.000003569 -0.000002552 -0.000001433 41 1 -0.000002297 -0.000002358 -0.000001136 42 1 -0.000000211 0.000001023 0.000000391 43 1 0.000002438 0.000004192 0.000001908 44 1 0.000004229 0.000002417 0.000001456 45 1 0.000003157 0.000000051 0.000000382 46 1 -0.000005137 0.000001788 0.000000081 47 1 -0.000005085 0.000005125 0.000001392 48 1 -0.000004315 0.000003541 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007857 RMS 0.000002835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000059 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= -8.59D-11 DEPred=-2.43D-11 R= 3.54D+00 Trust test= 3.54D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.46406321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221178D-03 Quartic linear search produced a step of -0.09163. Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 0.00000 0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 -0.00000 -0.00000 -0.00000 2.56232 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 0.00000 0.00537 D101 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 -0.00000 0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02860 -0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 -0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 -0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 -0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 -0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.633972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103278 6.707132 2 9 0 -1.697537 11.031071 3.033328 3 9 0 2.321378 9.169078 -0.073996 4 8 0 1.177220 8.315193 4.492725 5 7 0 1.079588 11.286788 4.980634 6 7 0 2.365606 11.070323 5.324523 7 7 0 2.158104 13.025415 4.211684 8 7 0 -0.480595 7.326326 6.511787 9 7 0 3.577256 4.015150 12.028416 10 6 0 2.968209 12.140246 4.843139 11 6 0 0.976802 12.448677 4.315899 12 6 0 0.046937 10.313845 5.240965 13 6 0 0.063466 9.133603 4.239665 14 6 0 -1.258226 8.319402 4.395991 15 6 0 -1.262763 7.089753 3.487167 16 6 0 -1.428024 7.895494 5.824428 17 6 0 -2.170556 7.374859 8.072374 18 6 0 -0.877251 7.027811 7.795491 19 6 0 2.820834 4.525225 11.312938 20 6 0 0.069063 6.385241 8.712454 21 6 0 -0.209555 6.270293 10.078508 22 6 0 0.686221 5.659422 10.933965 23 6 0 1.889845 5.153196 10.432467 24 6 0 2.181549 5.265158 9.070340 25 6 0 1.275839 5.875772 8.223208 26 6 0 0.192929 9.629563 2.812044 27 6 0 1.221440 9.171281 1.995200 28 6 0 1.317945 9.627576 0.693817 29 6 0 0.424524 10.533190 0.153495 30 6 0 -0.603788 11.000368 0.960246 31 6 0 -0.697576 10.542475 2.259120 32 1 0 4.028979 12.289549 4.958737 33 1 0 0.036822 12.824736 3.947841 34 1 0 0.991242 7.853607 5.328405 35 1 0 -2.085153 8.975314 4.125431 36 1 0 -2.727372 7.232264 8.982117 37 1 0 -1.127914 6.671726 10.482413 38 1 0 0.464203 5.577251 11.987851 39 1 0 3.110975 4.872908 8.683937 40 1 0 1.495148 5.957214 7.169210 41 1 0 1.937583 8.464193 2.381885 42 1 0 0.535080 10.864583 -0.868047 43 1 0 -1.328191 11.713692 0.596330 44 1 0 -0.907533 10.831552 5.209673 45 1 0 0.199284 9.921142 6.243411 46 1 0 -0.412469 6.452164 3.721736 47 1 0 -2.178395 6.518457 3.627673 48 1 0 -1.197897 7.387585 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626118 5.410559 0.000000 4 O 4.646903 4.215455 4.784679 0.000000 5 N 5.382715 3.401443 5.619254 3.012965 0.000000 6 N 6.202363 4.664788 5.723696 3.113662 1.348688 7 N 7.487707 4.497988 5.767586 4.819472 2.185705 8 N 2.551095 5.225492 7.390489 2.793353 4.523700 9 N 9.328335 12.568143 13.213954 9.002066 10.430067 10 C 7.364671 5.125902 5.781388 4.238096 2.077062 11 C 6.296865 3.287352 5.642236 4.142116 1.342544 12 C 3.966890 2.903664 5.893419 2.414956 1.442483 13 C 3.993459 2.856005 4.868993 1.405091 2.493540 14 C 2.844671 3.066430 5.789326 2.437370 3.822638 15 C 3.752943 3.991114 5.463656 2.909702 5.033106 16 C 1.731130 4.206510 7.104326 2.955821 4.301277 17 C 1.711847 6.243687 9.474177 4.990563 5.951931 18 C 2.538372 6.275122 8.760427 4.097130 5.467314 19 C 8.171536 11.458345 12.307603 7.973747 9.425962 20 C 3.975418 7.546992 9.488117 4.770623 6.242820 21 C 4.688143 8.632129 10.857343 6.107842 7.267422 22 C 6.059573 9.846674 11.669046 6.984539 8.201472 23 C 6.748997 10.107719 11.256078 6.766580 8.246208 24 C 6.283995 9.205356 9.943792 5.591596 7.362068 25 C 4.971911 7.896387 8.987914 4.458364 6.311251 26 C 5.204206 2.363694 3.615463 2.349699 2.869728 27 C 6.352237 3.613440 2.343382 2.640544 3.661736 28 C 7.503114 4.066477 1.344111 4.021672 4.602890 29 C 7.741098 3.611712 2.347469 4.931022 4.929329 30 C 6.834070 2.344119 3.602761 4.781272 4.367986 31 C 5.531434 1.355745 4.055088 3.669418 3.334509 32 H 8.284262 6.171219 6.162924 4.913776 3.115272 33 H 6.208562 2.657361 5.895609 4.683309 2.125866 34 H 4.138296 4.753229 5.717137 0.972631 3.451880 35 H 2.844978 2.359889 6.090176 3.348693 4.011218 36 H 2.442323 7.132993 10.547716 6.047580 6.851568 37 H 4.410410 8.649696 11.382976 6.625028 7.512752 38 H 6.752955 10.705175 12.721575 8.011345 9.059725 39 H 7.106796 9.642310 9.786824 5.758037 7.679768 40 H 4.915240 7.283047 7.966351 3.581161 5.776410 41 H 6.501209 4.497480 2.583701 2.248555 3.931500 42 H 8.765044 4.498112 2.587686 5.970729 5.889126 43 H 7.270203 2.557605 4.499306 5.745326 5.020136 44 H 3.696794 2.323874 6.411461 3.345485 2.051425 45 H 3.625129 3.890309 6.706602 2.569111 2.057797 46 H 4.223705 4.805382 5.409540 2.567570 5.213890 47 H 3.538255 4.576915 6.401257 3.903425 5.931436 48 H 4.648441 3.724791 4.678701 3.272048 5.180191 6 7 8 9 10 6 N 0.000000 7 N 2.259170 0.000000 8 N 4.850564 6.688260 0.000000 9 N 9.807434 12.012501 7.606789 0.000000 10 C 1.318938 1.355924 6.152436 10.863533 0.000000 11 C 2.201353 1.318697 5.760591 11.720481 2.082982 12 C 2.440383 3.587347 3.289156 9.909905 3.468118 13 C 3.198069 4.419784 2.953776 9.960418 4.223934 14 C 4.643479 5.818233 2.463231 10.008117 5.715028 15 C 5.690859 6.889074 3.133063 10.287463 6.726609 16 C 4.972029 6.463540 1.301552 8.865628 6.189323 17 C 6.464047 8.097593 2.300816 7.744369 7.716462 18 C 5.741403 7.617631 1.376351 6.843714 7.045633 19 C 8.882942 11.095957 6.465033 1.159422 9.993427 20 C 6.221108 8.289327 2.455748 5.377765 7.516431 21 C 7.229946 9.255112 3.729633 4.819518 8.483138 22 C 7.972705 10.080345 4.867821 3.501363 9.181869 23 C 7.831337 10.037028 5.070820 2.586418 9.012343 24 C 6.911220 9.155800 4.228666 3.501533 8.108940 25 C 6.047589 8.245490 2.849233 4.820586 7.316599 26 C 3.620617 4.165660 4.409834 11.310032 4.258058 27 C 3.999984 4.543621 5.167238 11.523931 4.469532 28 C 4.962111 4.962517 6.509936 12.848227 5.123842 29 C 5.549400 5.068075 7.178516 13.908211 5.571869 30 C 5.279120 4.722363 6.658331 13.739680 5.397716 31 C 4.365593 4.258216 5.336279 12.502772 4.761093 32 H 2.094546 2.144705 6.883444 10.892663 1.077444 33 H 3.224353 2.147026 6.088847 12.467525 3.140560 34 H 3.498021 5.418139 1.960797 8.143180 4.745435 35 H 5.063215 5.866515 3.314885 10.914361 6.005695 36 H 7.351675 8.954636 3.340567 7.705719 8.582487 37 H 7.626019 9.512587 4.075953 5.620156 8.859140 38 H 8.842462 10.900148 5.825735 3.483232 10.019475 39 H 7.088666 9.347319 4.861776 3.484065 8.221089 40 H 5.504948 7.690639 2.492033 5.631934 6.768338 41 H 3.954015 4.919506 4.919189 10.748865 4.542392 42 H 6.460733 5.753875 8.246988 14.916043 6.337592 43 H 6.034390 5.190921 7.413504 14.629544 6.056103 44 H 3.283845 3.899634 3.763560 10.633529 4.107116 45 H 2.618763 4.195402 2.695799 8.930719 3.814725 46 H 5.622635 7.074993 2.924583 9.531940 6.711245 47 H 6.651821 7.841351 3.442862 10.486495 7.718122 48 H 5.879533 6.795510 4.132775 11.228134 6.760824 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439435 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866900 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892121 2.503784 1.499654 2.477765 17 C 7.054120 4.644544 4.772179 3.903883 4.682894 18 C 6.703049 4.263537 4.238303 3.656495 4.325981 19 C 10.730336 8.835807 8.880958 8.881367 9.192130 20 C 7.544465 5.242677 5.249702 4.912691 5.438172 21 C 8.531561 6.310144 6.508853 6.131032 6.725067 22 C 9.485632 7.381232 7.567788 7.321303 7.829379 23 C 9.564000 7.548530 7.584860 7.508280 7.869332 24 C 8.698222 6.686548 6.541144 6.558201 6.809130 25 C 7.652422 5.486389 5.286958 5.200039 5.508932 26 C 3.289900 2.527689 1.516851 2.516200 3.004241 27 C 4.023285 3.635918 2.525856 3.555030 3.567911 28 C 4.603745 4.771057 3.793516 4.696176 4.572024 29 C 4.615161 5.106176 4.334281 5.072600 5.081099 30 C 3.981993 4.383983 3.832053 4.406837 4.702392 31 C 3.266112 3.081877 2.546893 3.134102 3.707941 32 H 3.123194 4.454180 5.118823 6.635758 7.563460 33 H 1.077242 2.824331 3.702747 4.709142 5.898404 34 H 4.705321 2.636689 1.919508 2.479207 3.009014 35 H 4.634232 2.753523 2.157469 1.089601 2.153845 36 H 7.918678 5.584725 5.821918 4.936883 5.688573 37 H 8.707979 6.489845 6.815580 6.306850 7.009022 38 H 10.312038 8.254085 8.534789 8.253636 8.805209 39 H 9.001484 7.130651 6.869671 7.025292 7.144956 40 H 7.109793 4.979526 4.552076 4.566371 4.737737 41 H 4.532066 3.894880 2.722456 3.780315 3.654169 42 H 5.438544 6.153179 5.413633 6.115880 6.037339 43 H 4.437160 5.042141 4.676265 5.095441 5.453626 44 H 2.639061 1.086283 2.183297 2.663825 4.134522 45 H 3.272349 1.087347 2.157235 2.846554 4.213220 46 H 6.183953 4.175128 2.772162 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088348 48 H 5.818481 4.236237 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191997 5.722687 10.257941 6.734672 27 C 4.828073 7.187824 6.530111 10.533952 7.362846 28 C 6.071542 8.466846 7.874734 11.876801 8.739049 29 C 6.522949 8.911686 8.507785 12.898493 9.517752 30 C 5.829226 8.135198 7.910535 12.682025 9.047035 31 C 4.500165 6.782137 6.560225 11.426203 7.714651 32 H 7.059464 8.501950 7.733315 10.105455 8.039415 33 H 5.474010 7.182301 7.017427 11.440160 8.010598 34 H 2.469948 4.213732 3.203080 7.088031 3.802408 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580231 2.144417 41 H 4.847869 7.102473 6.268462 9.800986 6.920225 42 H 7.580138 9.971447 9.579790 13.920795 10.586202 43 H 6.474691 8.684831 8.601671 13.554858 9.808985 44 H 3.044548 4.662512 4.599546 9.535215 5.743945 45 H 2.631906 3.929988 3.455322 7.854206 4.314595 46 H 2.745154 4.782289 4.140395 8.473116 5.014341 47 H 2.699078 4.526462 4.395808 9.382354 5.560918 48 H 3.427888 5.713590 5.374942 10.150534 6.475028 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999347 7.884726 6.674154 27 C 8.706512 9.618791 9.369058 8.138625 7.046377 28 C 10.083502 11.000270 10.732588 9.483809 8.412463 29 C 10.820361 11.833877 11.693963 10.504733 9.356097 30 C 10.279675 11.387049 11.407480 10.316218 9.085433 31 C 8.923705 10.050474 10.126336 9.084720 7.825779 32 H 8.967088 9.530791 9.244737 8.346278 7.705393 33 H 8.978112 10.028428 10.214529 9.380142 8.252395 34 H 5.149007 6.027420 5.843900 4.703082 3.517487 35 H 6.802509 8.064229 8.377822 7.511466 6.139642 36 H 2.909787 4.235110 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286218 9.086844 8.704991 7.418138 6.423308 42 H 11.894916 12.899768 12.734086 11.525448 10.396532 43 H 10.990616 12.148199 12.253386 11.212079 9.951460 44 H 6.708041 7.877722 8.206499 7.445262 6.197440 45 H 5.310727 6.356152 6.568067 5.796473 4.630722 46 H 6.362609 7.338379 7.212619 6.061804 4.842092 47 H 6.749162 7.894674 8.044858 7.085372 5.784784 48 H 7.780642 8.868289 8.852742 7.736770 6.467227 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138005 5.136966 5.711860 6.258374 6.253994 33 H 3.394633 4.308580 4.738331 4.449557 3.558711 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938254 4.876730 4.949922 4.039020 36 H 7.234985 8.256508 9.528800 9.938568 9.113651 37 H 8.326343 9.154236 10.513605 11.135866 10.472989 38 H 10.034454 10.646293 12.028683 12.830234 12.335270 39 H 8.100610 8.172243 9.469099 10.584151 10.535684 40 H 5.845239 6.097174 7.445379 8.444291 8.269835 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899037 4.197840 5.176414 5.237206 4.263611 45 H 3.443739 4.433328 5.668825 6.124737 5.451741 46 H 3.360047 3.611673 4.716552 5.485223 5.324340 47 H 3.995923 4.611000 5.522546 5.912966 5.448126 48 H 2.664141 3.038843 3.795241 4.214883 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716688 0.000000 33 H 2.932548 4.152788 0.000000 34 H 4.416177 5.389070 5.246808 0.000000 35 H 2.804368 7.004368 4.399133 3.488492 0.000000 36 H 7.763778 9.349439 8.016261 5.250121 5.199814 37 H 9.098925 9.416182 9.050789 5.696619 6.828912 38 H 10.984143 10.352344 10.832842 7.057464 8.936649 39 H 9.376957 8.350234 9.752568 4.963611 8.038001 40 H 7.066939 7.169725 7.724428 2.690500 5.584986 41 H 3.358331 5.064331 5.007938 3.154419 4.414023 42 H 3.376739 6.941849 5.223336 6.904351 5.947250 43 H 2.129389 6.932638 3.785539 6.532423 4.530592 44 H 2.972105 5.153433 2.541025 3.533780 2.451120 45 H 4.130978 4.682553 3.704982 2.395649 3.255623 46 H 4.353295 7.438528 6.392391 2.552613 3.054035 47 H 4.500942 8.579553 6.691700 3.836889 2.508506 48 H 3.199558 7.594896 5.775301 3.652355 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175728 8.844703 10.138041 7.347791 5.422101 42 H 10.993774 12.213866 13.900900 11.566148 9.465807 43 H 9.610532 11.099377 13.062747 11.485291 9.182104 44 H 5.522502 6.719711 8.685220 7.982754 5.776835 45 H 4.826582 5.503572 7.206815 6.318131 4.271896 46 H 5.799909 6.801972 8.358390 6.287459 3.971027 47 H 5.429639 6.936459 8.818264 7.500072 5.133459 48 H 6.718182 8.072324 9.856946 7.990575 5.625219 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246671 4.715724 0.000000 45 H 4.478366 7.181620 6.118491 1.767061 0.000000 46 H 3.371381 6.436878 6.187923 4.651676 4.332078 47 H 4.720079 6.816395 6.074730 4.766613 4.906497 48 H 3.315713 5.103963 4.705253 4.427656 4.777054 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633173573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234648658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3073. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3073. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3327 2859. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000135 0.000005830 0.000002274 2 9 0.000002919 0.000004372 0.000002028 3 9 -0.000002834 -0.000002480 -0.000001291 4 8 -0.000001045 -0.000001239 -0.000000591 5 7 0.000004960 -0.000001073 0.000000074 6 7 0.000004763 -0.000003834 -0.000000745 7 7 0.000007323 -0.000003125 -0.000000280 8 7 -0.000001476 0.000001200 0.000000325 9 7 -0.000003690 -0.000007495 -0.000003370 10 6 0.000006271 -0.000004930 -0.000001085 11 6 0.000006479 -0.000000955 0.000000202 12 6 0.000003236 0.000000588 0.000000590 13 6 0.000000174 0.000000732 0.000000248 14 6 -0.000001079 0.000003240 0.000001171 15 6 -0.000004091 0.000003412 0.000000851 16 6 -0.000001016 0.000003202 0.000001158 17 6 -0.000000237 0.000004068 0.000001515 18 6 -0.000001079 0.000001776 0.000000572 19 6 -0.000003123 -0.000006039 -0.000002608 20 6 -0.000001651 -0.000000215 -0.000000249 21 6 -0.000000868 0.000000009 -0.000000150 22 6 -0.000001474 -0.000001841 -0.000000883 23 6 -0.000002704 -0.000003999 -0.000001914 24 6 -0.000003458 -0.000004249 -0.000002144 25 6 -0.000002955 -0.000002389 -0.000001277 26 6 0.000000194 0.000000841 0.000000295 27 6 -0.000001305 -0.000000899 -0.000000510 28 6 -0.000001356 -0.000000818 -0.000000465 29 6 -0.000000091 0.000001022 0.000000387 30 6 0.000001323 0.000002790 0.000001233 31 6 0.000001408 0.000002667 0.000001155 32 1 0.000006714 -0.000006820 -0.000001849 33 1 0.000006979 0.000000894 0.000001198 34 1 -0.000001379 -0.000001258 -0.000000634 35 1 -0.000000134 0.000004796 0.000001853 36 1 0.000000137 0.000004956 0.000001947 37 1 0.000000188 0.000001617 0.000000652 38 1 -0.000000770 -0.000001696 -0.000000724 39 1 -0.000004481 -0.000005909 -0.000002819 40 1 -0.000003557 -0.000002551 -0.000001402 41 1 -0.000002381 -0.000002298 -0.000001197 42 1 -0.000000211 0.000001037 0.000000356 43 1 0.000002449 0.000004190 0.000001913 44 1 0.000004153 0.000002424 0.000001456 45 1 0.000003179 -0.000000004 0.000000399 46 1 -0.000005131 0.000001791 0.000000076 47 1 -0.000005081 0.000005113 0.000001397 48 1 -0.000004329 0.000003550 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007495 RMS 0.000002834 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 0.000000036 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= 9.09D-12 DEPred=-1.63D-12 R=-5.57D+00 Trust test=-5.57D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.98145607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221179D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56232 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 0.00000 0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24438 0.00000 0.00000 0.00001 0.00001 1.24438 D6 -0.85039 0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 0.00000 0.00000 0.00001 0.00001 -2.93370 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.094090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902632 8.103285 6.707133 2 9 0 -1.697545 11.031071 3.033321 3 9 0 2.321371 9.169077 -0.073999 4 8 0 1.177218 8.315203 4.492725 5 7 0 1.079588 11.286785 4.980643 6 7 0 2.365596 11.070322 5.324571 7 7 0 2.158128 13.025397 4.211695 8 7 0 -0.480597 7.326323 6.511783 9 7 0 3.577264 4.015158 12.028412 10 6 0 2.968215 12.140236 4.843185 11 6 0 0.976822 12.448663 4.315887 12 6 0 0.046927 10.313849 5.240963 13 6 0 0.063461 9.133607 4.239663 14 6 0 -1.258228 8.319401 4.395989 15 6 0 -1.262759 7.089751 3.487166 16 6 0 -1.428026 7.895493 5.824426 17 6 0 -2.170553 7.374865 8.072375 18 6 0 -0.877250 7.027812 7.795489 19 6 0 2.820840 4.525231 11.312934 20 6 0 0.069064 6.385242 8.712451 21 6 0 -0.209552 6.270296 10.078505 22 6 0 0.686226 5.659427 10.933962 23 6 0 1.889850 5.153200 10.432463 24 6 0 2.181552 5.265160 9.070335 25 6 0 1.275840 5.875773 8.223204 26 6 0 0.192922 9.629566 2.812041 27 6 0 1.221434 9.171283 1.995197 28 6 0 1.317938 9.627575 0.693813 29 6 0 0.424515 10.533187 0.153490 30 6 0 -0.603798 11.000366 0.960240 31 6 0 -0.697584 10.542475 2.259115 32 1 0 4.028981 12.289538 4.958808 33 1 0 0.036852 12.824719 3.947799 34 1 0 0.991239 7.853612 5.328402 35 1 0 -2.085157 8.975310 4.125427 36 1 0 -2.727368 7.232275 8.982120 37 1 0 -1.127910 6.671729 10.482411 38 1 0 0.464209 5.577257 11.987849 39 1 0 3.110977 4.872910 8.683931 40 1 0 1.495147 5.957214 7.169206 41 1 0 1.937578 8.464197 2.381883 42 1 0 0.535070 10.864578 -0.868053 43 1 0 -1.328201 11.713688 0.596322 44 1 0 -0.907539 10.831561 5.209662 45 1 0 0.199263 9.921144 6.243410 46 1 0 -0.412461 6.452167 3.721733 47 1 0 -2.178388 6.518451 3.627673 48 1 0 -1.197897 7.387583 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646901 4.215456 4.784679 0.000000 5 N 5.382705 3.401459 5.619264 3.012955 0.000000 6 N 6.202339 4.664813 5.723744 3.113662 1.348688 7 N 7.487702 4.498012 5.767584 4.819449 2.185704 8 N 2.551095 5.225497 7.390487 2.793355 4.523696 9 N 9.328336 12.568147 13.213951 9.002066 10.430052 10 C 7.364653 5.125931 5.781426 4.238085 2.077062 11 C 6.296867 3.287367 5.642216 4.142092 1.342544 12 C 3.966881 2.903666 5.893422 2.414954 1.442483 13 C 3.993455 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752948 3.991117 5.463651 2.909703 5.033106 16 C 1.731130 4.206514 7.104324 2.955822 4.301274 17 C 1.711847 6.243688 9.474175 4.990561 5.951919 18 C 2.538372 6.275126 8.760424 4.097129 5.467304 19 C 8.171536 11.458349 12.307600 7.973746 9.425947 20 C 3.975418 7.546996 9.488115 4.770623 6.242809 21 C 4.688142 8.632133 10.857341 6.107840 7.267409 22 C 6.059573 9.846677 11.669043 6.984537 8.201457 23 C 6.748998 10.107724 11.256075 6.766579 8.246195 24 C 6.283996 9.205361 9.943790 5.591597 7.362056 25 C 4.971912 7.896392 8.987912 4.458365 6.311241 26 C 5.204203 2.363694 3.615463 2.349700 2.869737 27 C 6.352235 3.613441 2.343382 2.640545 3.661743 28 C 7.503112 4.066477 1.344111 4.021673 4.602901 29 C 7.741097 3.611711 2.347469 4.931022 4.929345 30 C 6.834069 2.344118 3.602760 4.781272 4.368005 31 C 5.531432 1.355745 4.055088 3.669419 3.334525 32 H 8.284239 6.171252 6.162983 4.913769 3.115271 33 H 6.208577 2.657363 5.895558 4.683280 2.125866 34 H 4.138292 4.753231 5.717136 0.972631 3.451872 35 H 2.844977 2.359893 6.090174 3.348693 4.011225 36 H 2.442323 7.132993 10.547713 6.047577 6.851553 37 H 4.410410 8.649699 11.382973 6.625025 7.512738 38 H 6.752955 10.705178 12.721572 8.011343 9.059709 39 H 7.106796 9.642315 9.786821 5.758039 7.679758 40 H 4.915241 7.283053 7.966350 3.581165 5.776402 41 H 6.501206 4.497481 2.583701 2.248555 3.931502 42 H 8.765043 4.498112 2.587686 5.970729 5.889143 43 H 7.270203 2.557605 4.499306 5.745327 5.020156 44 H 3.696797 2.323871 6.411458 3.345485 2.051426 45 H 3.625108 3.890307 6.706609 2.569113 2.057796 46 H 4.223713 4.805384 5.409531 2.567569 5.213884 47 H 3.538262 4.576921 6.401252 3.903425 5.931437 48 H 4.648445 3.724793 4.678697 3.272052 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850548 6.688253 0.000000 9 N 9.807394 12.012470 7.606789 0.000000 10 C 1.318938 1.355924 6.152420 10.863486 0.000000 11 C 2.201354 1.318696 5.760591 11.720467 2.082982 12 C 2.440382 3.587346 3.289161 9.909907 3.468117 13 C 3.198080 4.419778 2.953779 9.960419 4.223937 14 C 4.643483 5.818234 2.463230 10.008116 5.715031 15 C 5.690867 6.889071 3.133058 10.287461 6.726613 16 C 4.972018 6.463537 1.301552 8.865629 6.189314 17 C 6.464014 8.097583 2.300816 7.744370 7.716434 18 C 5.741374 7.617619 1.376351 6.843714 7.045607 19 C 8.882903 11.095928 6.465033 1.159422 9.993382 20 C 6.221074 8.289309 2.455748 5.377766 7.516398 21 C 7.229905 9.255094 3.729633 4.819519 8.483099 22 C 7.972663 10.080322 4.867821 3.501363 9.181826 23 C 7.831299 10.037003 5.070820 2.586418 9.012301 24 C 6.911189 9.155775 4.228666 3.501534 8.108903 25 C 6.047561 8.245469 2.849232 4.820586 7.316567 26 C 3.620648 4.165661 4.409836 11.310033 4.258081 27 C 4.000023 4.543617 5.167237 11.523931 4.469559 28 C 4.962159 4.962520 6.509936 12.848226 5.123881 29 C 5.549449 5.068092 7.178517 13.908210 5.571916 30 C 5.279164 4.722387 6.658333 13.739681 5.397762 31 C 4.365628 4.258235 5.336282 12.502774 4.761128 32 H 2.094545 2.144705 6.883424 10.892599 1.077444 33 H 3.224353 2.147027 6.088853 12.467525 3.140560 34 H 3.498013 5.418120 1.960797 8.143181 4.745420 35 H 5.063223 5.866525 3.314886 10.914362 6.005706 36 H 7.351636 8.954624 3.340567 7.705720 8.582454 37 H 7.625977 9.512572 4.075953 5.620156 8.859101 38 H 8.842416 10.900125 5.825735 3.483232 10.019429 39 H 7.088640 9.347292 4.861776 3.484066 8.221054 40 H 5.504929 7.690620 2.492033 5.631934 6.768313 41 H 3.954048 4.919492 4.919187 10.748863 4.542409 42 H 6.460785 5.753893 8.246988 14.916042 6.337644 43 H 6.034433 5.190953 7.413507 14.629546 6.056152 44 H 3.283842 3.899637 3.763575 10.633539 4.107116 45 H 2.618754 4.195402 2.695799 8.930723 3.814720 46 H 5.622637 7.074980 2.924580 9.531938 6.711240 47 H 6.651826 7.841352 3.442854 10.486488 7.718125 48 H 5.879552 6.795511 4.132773 11.228132 6.760839 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866894 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054120 4.644539 4.772177 3.903883 4.682896 18 C 6.703047 4.263537 4.238303 3.656494 4.325980 19 C 10.730324 8.835809 8.880959 8.881366 9.192127 20 C 7.544460 5.242678 5.249703 4.912690 5.438170 21 C 8.531558 6.310144 6.508853 6.131032 6.725066 22 C 9.485626 7.381232 7.567788 7.321302 7.829377 23 C 9.563991 7.548532 7.584861 7.508279 7.869329 24 C 8.698211 6.686552 6.541146 6.558201 6.809126 25 C 7.652413 5.486393 5.286960 5.200039 5.508928 26 C 3.289888 2.527691 1.516852 2.516200 3.004241 27 C 4.023265 3.635921 2.525856 3.555029 3.567907 28 C 4.603728 4.771059 3.793516 4.696174 4.572020 29 C 4.615154 5.106179 4.334281 5.072600 5.081097 30 C 3.981996 4.383986 3.832053 4.406837 4.702392 31 C 3.266114 3.081880 2.546893 3.134103 3.707941 32 H 3.123195 4.454179 5.118830 6.635762 7.563467 33 H 1.077242 2.824330 3.702729 4.709139 5.898392 34 H 4.705305 2.636690 1.919508 2.479205 3.009010 35 H 4.634240 2.753524 2.157468 1.089601 2.153845 36 H 7.918678 5.584717 5.821915 4.936883 5.688577 37 H 8.707978 6.489843 6.815579 6.306849 7.009022 38 H 10.312032 8.254084 8.534789 8.253635 8.805207 39 H 9.001470 7.130656 6.869674 7.025291 7.144952 40 H 7.109783 4.979531 4.552079 4.566371 4.737732 41 H 4.532041 3.894882 2.722456 3.780313 3.654163 42 H 5.438538 6.153183 5.413634 6.115879 6.037337 43 H 4.437171 5.042144 4.676266 5.095443 5.453627 44 H 2.639066 1.086283 2.183298 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846547 4.213215 46 H 6.183938 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257942 6.734673 27 C 4.828072 7.187822 6.530110 10.533952 7.362845 28 C 6.071541 8.466844 7.874733 11.876799 8.739048 29 C 6.522949 8.911684 8.507785 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682026 9.047037 31 C 4.500166 6.782136 6.560226 11.426205 7.714653 32 H 7.059451 8.501914 7.733280 10.105394 8.039371 33 H 5.474017 7.182317 7.017437 11.440162 8.010606 34 H 2.469946 4.213729 3.203079 7.088031 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718415 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032717 2.677066 4.580232 2.144417 41 H 4.847867 7.102470 6.268460 9.800984 6.920223 42 H 7.580138 9.971446 9.579790 13.920794 10.586202 43 H 6.474692 8.684831 8.601673 13.554860 9.808987 44 H 3.044559 4.662518 4.599557 9.535226 5.743957 45 H 2.631897 3.929972 3.455315 7.854211 4.314594 46 H 2.745155 4.782294 4.140396 8.473113 5.014340 47 H 2.699076 4.526464 4.395804 9.382347 5.560913 48 H 3.427887 5.713592 5.374941 10.150532 6.475027 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999347 7.884728 6.674156 27 C 8.706510 9.618790 9.369058 8.138624 7.046377 28 C 10.083501 11.000269 10.732587 9.483808 8.412462 29 C 10.820361 11.833876 11.693963 10.504733 9.356097 30 C 10.279676 11.387051 11.407481 10.316220 9.085435 31 C 8.923707 10.050476 10.126338 9.084723 7.825782 32 H 8.967036 9.530732 9.244680 8.346229 7.705352 33 H 8.978125 10.028438 10.214532 9.380141 8.252395 34 H 5.149006 6.027420 5.843900 4.703083 3.517488 35 H 6.802509 8.064229 8.377822 7.511467 6.139642 36 H 2.909787 4.235110 5.267328 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286215 9.086841 8.704989 7.418137 6.423307 42 H 11.894916 12.899768 12.734085 11.525448 10.396532 43 H 10.990618 12.148201 12.253388 11.212081 9.951462 44 H 6.708052 7.877733 8.206511 7.445274 6.197452 45 H 5.310723 6.356151 6.568070 5.796479 4.630727 46 H 6.362609 7.338378 7.212617 6.061801 4.842089 47 H 6.749158 7.894669 8.044851 7.085364 5.784775 48 H 7.780641 8.868288 8.852741 7.736768 6.467225 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138036 5.137006 5.711916 6.258437 6.254051 33 H 3.394600 4.308536 4.738284 4.449515 3.558680 34 H 3.181728 3.591588 4.973238 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234983 8.256505 9.528798 9.938566 9.113650 37 H 8.326342 9.154234 10.513603 11.135866 10.472990 38 H 10.034454 10.646291 12.028681 12.830233 12.335271 39 H 8.100612 8.172243 9.469098 10.584151 10.535686 40 H 5.845241 6.097174 7.445379 8.444292 8.269837 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899034 4.197837 5.176410 5.237201 4.263606 45 H 3.443741 4.433333 5.668830 6.124742 5.451743 46 H 3.360043 3.611666 4.716545 5.485218 5.324337 47 H 3.995924 4.610997 5.522543 5.912966 5.448128 48 H 2.664142 3.038842 3.795238 4.214881 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716729 0.000000 33 H 2.932523 4.152789 0.000000 34 H 4.416178 5.389055 5.246792 0.000000 35 H 2.804369 7.004379 4.399140 3.488491 0.000000 36 H 7.763777 9.349396 8.016279 5.250119 5.199814 37 H 9.098926 9.416129 9.050807 5.696617 6.828913 38 H 10.984144 10.352282 10.832855 7.057463 8.936650 39 H 9.376959 8.350188 9.752562 4.963613 8.038001 40 H 7.066943 7.169693 7.724423 2.690503 5.584986 41 H 3.358331 5.064360 5.007894 3.154417 4.414021 42 H 3.376739 6.941919 5.223294 6.904351 5.947249 43 H 2.129389 6.932697 3.785520 6.532424 4.530594 44 H 2.972100 5.153431 2.541033 3.533785 2.451127 45 H 4.130979 4.682545 3.704990 2.395653 3.255615 46 H 4.353293 7.438525 6.392371 2.552607 3.054035 47 H 4.500944 8.579557 6.691695 3.836883 2.508507 48 H 3.199558 7.594917 5.775283 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263482 0.000000 38 H 4.686113 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175725 8.844700 10.138039 7.347791 5.422100 42 H 10.993772 12.213866 13.900899 11.566148 9.465807 43 H 9.610532 11.099379 13.062749 11.485293 9.182107 44 H 5.522506 6.719721 8.685230 7.982765 5.776848 45 H 4.826564 5.503564 7.206812 6.318140 4.271904 46 H 5.799916 6.801973 8.358390 6.287454 3.971022 47 H 5.429642 6.936457 8.818260 7.500063 5.133449 48 H 6.718184 8.072323 9.856945 7.990572 5.625217 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246666 4.715719 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371372 6.436872 6.187921 4.651680 4.332073 47 H 4.720074 6.816395 6.074734 4.766620 4.906488 48 H 3.315711 5.103961 4.705253 4.427659 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631456032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232931215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000010 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 542 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2362. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2177 1088. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000112 0.000005769 0.000002264 2 9 0.000002893 0.000004352 0.000002079 3 9 -0.000002830 -0.000002480 -0.000001277 4 8 -0.000001063 -0.000001367 -0.000000712 5 7 0.000004663 -0.000001320 0.000000053 6 7 0.000004854 -0.000003823 -0.000000947 7 7 0.000007438 -0.000003272 -0.000000282 8 7 -0.000001434 0.000001311 0.000000414 9 7 -0.000003700 -0.000007518 -0.000003393 10 6 0.000006322 -0.000004670 -0.000001163 11 6 0.000006688 -0.000000732 0.000000403 12 6 0.000003050 0.000000485 0.000000563 13 6 0.000000338 0.000000734 0.000000409 14 6 -0.000001201 0.000003190 0.000001094 15 6 -0.000004108 0.000003452 0.000000845 16 6 -0.000000897 0.000003222 0.000001116 17 6 -0.000000247 0.000004138 0.000001578 18 6 -0.000001121 0.000001731 0.000000508 19 6 -0.000003152 -0.000005996 -0.000002610 20 6 -0.000001636 -0.000000239 -0.000000300 21 6 -0.000000855 -0.000000008 -0.000000114 22 6 -0.000001381 -0.000001867 -0.000000888 23 6 -0.000002763 -0.000003983 -0.000001905 24 6 -0.000003480 -0.000004252 -0.000002087 25 6 -0.000002968 -0.000002356 -0.000001268 26 6 0.000000093 0.000000863 0.000000443 27 6 -0.000001219 -0.000000916 -0.000000573 28 6 -0.000001444 -0.000000734 -0.000000484 29 6 -0.000000090 0.000000983 0.000000407 30 6 0.000001461 0.000002727 0.000001153 31 6 0.000001424 0.000002691 0.000001165 32 1 0.000006660 -0.000006795 -0.000001847 33 1 0.000006956 0.000000858 0.000001213 34 1 -0.000001351 -0.000001182 -0.000000633 35 1 -0.000000166 0.000004851 0.000001851 36 1 0.000000148 0.000004934 0.000001920 37 1 0.000000185 0.000001618 0.000000652 38 1 -0.000000766 -0.000001704 -0.000000748 39 1 -0.000004479 -0.000005922 -0.000002828 40 1 -0.000003559 -0.000002556 -0.000001411 41 1 -0.000002332 -0.000002329 -0.000001152 42 1 -0.000000223 0.000001025 0.000000411 43 1 0.000002431 0.000004189 0.000001938 44 1 0.000004076 0.000002406 0.000001405 45 1 0.000003207 0.000000075 0.000000433 46 1 -0.000005135 0.000001782 0.000000085 47 1 -0.000005084 0.000005102 0.000001373 48 1 -0.000004317 0.000003536 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007518 RMS 0.000002834 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 0.000000034 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= -9.55D-12 DEPred=-8.09D-12 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.33576153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -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 0.000136 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.778485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902632 8.103280 6.707129 2 9 0 -1.697536 11.031073 3.033332 3 9 0 2.321372 9.169082 -0.074001 4 8 0 1.177221 8.315191 4.492720 5 7 0 1.079590 11.286783 4.980636 6 7 0 2.365608 11.070317 5.324522 7 7 0 2.158105 13.025412 4.211690 8 7 0 -0.480595 7.326322 6.511785 9 7 0 3.577255 4.015159 12.028424 10 6 0 2.968211 12.140241 4.843140 11 6 0 0.976804 12.448674 4.315904 12 6 0 0.046938 10.313840 5.240965 13 6 0 0.063467 9.133601 4.239662 14 6 0 -1.258225 8.319399 4.395988 15 6 0 -1.262760 7.089749 3.487164 16 6 0 -1.428024 7.895490 5.824426 17 6 0 -2.170555 7.374860 8.072372 18 6 0 -0.877251 7.027810 7.795489 19 6 0 2.820833 4.525231 11.312944 20 6 0 0.069062 6.385241 8.712453 21 6 0 -0.209557 6.270296 10.078507 22 6 0 0.686219 5.659427 10.933967 23 6 0 1.889844 5.153200 10.432470 24 6 0 2.181549 5.265159 9.070343 25 6 0 1.275839 5.875772 8.223209 26 6 0 0.192927 9.629564 2.812042 27 6 0 1.221437 9.171282 1.995195 28 6 0 1.317941 9.627580 0.693814 29 6 0 0.424520 10.533197 0.153495 30 6 0 -0.603791 11.000375 0.960249 31 6 0 -0.697577 10.542478 2.259122 32 1 0 4.028981 12.289543 4.958736 33 1 0 0.036823 12.824735 3.947850 34 1 0 0.991243 7.853602 5.328398 35 1 0 -2.085153 8.975310 4.125428 36 1 0 -2.727371 7.232269 8.982116 37 1 0 -1.127916 6.671729 10.482411 38 1 0 0.464201 5.577257 11.987853 39 1 0 3.110976 4.872909 8.683941 40 1 0 1.495149 5.957212 7.169211 41 1 0 1.937579 8.464193 2.381878 42 1 0 0.535075 10.864592 -0.868046 43 1 0 -1.328193 11.713700 0.596335 44 1 0 -0.907531 10.831548 5.209676 45 1 0 0.199287 9.921134 6.243410 46 1 0 -0.412465 6.452161 3.721733 47 1 0 -2.178392 6.518453 3.627670 48 1 0 -1.197895 7.387582 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849848 0.000000 3 F 8.626117 5.410560 0.000000 4 O 4.646904 4.215455 4.784679 0.000000 5 N 5.382710 3.401442 5.619256 3.012964 0.000000 6 N 6.202360 4.664787 5.723697 3.113660 1.348688 7 N 7.487701 4.497987 5.767589 4.819470 2.185704 8 N 2.551095 5.225492 7.390492 2.793356 4.523698 9 N 9.328335 12.568141 13.213965 9.002070 10.430061 10 C 7.364667 5.125901 5.781389 4.238094 2.077062 11 C 6.296859 3.287351 5.642239 4.142115 1.342544 12 C 3.966886 2.903664 5.893419 2.414955 1.442483 13 C 3.993457 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066432 5.789325 2.437371 3.822638 15 C 3.752945 3.991119 5.463656 2.909701 5.033106 16 C 1.731130 4.206510 7.104326 2.955823 4.301276 17 C 1.711847 6.243683 9.474178 4.990565 5.951925 18 C 2.538372 6.275120 8.760429 4.097132 5.467310 19 C 8.171536 11.458343 12.307613 7.973751 9.425955 20 C 3.975418 7.546990 9.488122 4.770626 6.242816 21 C 4.688142 8.632125 10.857348 6.107845 7.267416 22 C 6.059573 9.846670 11.669052 6.984542 8.201465 23 C 6.748997 10.107717 11.256086 6.766584 8.246202 24 C 6.283996 9.205356 9.943802 5.591601 7.362063 25 C 4.971912 7.896387 8.987922 4.458368 6.311247 26 C 5.204204 2.363694 3.615463 2.349699 2.869729 27 C 6.352236 3.613441 2.343382 2.640545 3.661737 28 C 7.503112 4.066477 1.344111 4.021673 4.602891 29 C 7.741096 3.611712 2.347469 4.931022 4.929330 30 C 6.834067 2.344119 3.602760 4.781272 4.367987 31 C 5.531431 1.355745 4.055088 3.669419 3.334509 32 H 8.284259 6.171218 6.162926 4.913774 3.115271 33 H 6.208555 2.657361 5.895613 4.683308 2.125866 34 H 4.138297 4.753229 5.717137 0.972631 3.451880 35 H 2.844977 2.359891 6.090174 3.348693 4.011220 36 H 2.442323 7.132988 10.547716 6.047581 6.851561 37 H 4.410409 8.649690 11.382979 6.625030 7.512745 38 H 6.752954 10.705170 12.721581 8.011348 9.059717 39 H 7.106796 9.642311 9.786835 5.758042 7.679764 40 H 4.915242 7.283050 7.966360 3.581166 5.776407 41 H 6.501208 4.497481 2.583701 2.248555 3.931501 42 H 8.765042 4.498112 2.587686 5.970729 5.889127 43 H 7.270200 2.557605 4.499306 5.745326 5.020136 44 H 3.696788 2.323875 6.411463 3.345485 2.051426 45 H 3.625125 3.890309 6.706602 2.569109 2.057797 46 H 4.223708 4.805386 5.409540 2.567568 5.213888 47 H 3.538258 4.576921 6.401256 3.903424 5.931436 48 H 4.648442 3.724797 4.678700 3.272046 5.180192 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850563 6.688259 0.000000 9 N 9.807427 12.012493 7.606790 0.000000 10 C 1.318938 1.355924 6.152435 10.863526 0.000000 11 C 2.201354 1.318696 5.760590 11.720473 2.082982 12 C 2.440383 3.587347 3.289155 9.909900 3.468118 13 C 3.198069 4.419784 2.953777 9.960419 4.223933 14 C 4.643479 5.818234 2.463231 10.008118 5.715028 15 C 5.690857 6.889075 3.133062 10.287466 6.726608 16 C 4.972029 6.463539 1.301552 8.865629 6.189322 17 C 6.464043 8.097586 2.300816 7.744369 7.716457 18 C 5.741400 7.617627 1.376351 6.843714 7.045629 19 C 8.882937 11.095949 6.465034 1.159422 9.993420 20 C 6.221104 8.289321 2.455748 5.377766 7.516427 21 C 7.229941 9.255105 3.729633 4.819519 8.483132 22 C 7.972700 10.080337 4.867822 3.501363 9.181863 23 C 7.831332 10.037021 5.070820 2.586418 9.012337 24 C 6.911216 9.155795 4.228667 3.501534 8.108935 25 C 6.047585 8.245486 2.849233 4.820586 7.316595 26 C 3.620617 4.165660 4.409836 11.310036 4.258058 27 C 3.999985 4.543623 5.167240 11.523939 4.469533 28 C 4.962112 4.962519 6.509939 12.848235 5.123843 29 C 5.549400 5.068076 7.178518 13.908216 5.571869 30 C 5.279120 4.722363 6.658332 13.739682 5.397716 31 C 4.365593 4.258216 5.336280 12.502773 4.761092 32 H 2.094545 2.144705 6.883444 10.892657 1.077444 33 H 3.224353 2.147026 6.088845 12.467517 3.140560 34 H 3.498021 5.418138 1.960800 8.143184 4.745434 35 H 5.063216 5.866516 3.314885 10.914362 6.005696 36 H 7.351669 8.954628 3.340567 7.705718 8.582480 37 H 7.626015 9.512579 4.075953 5.620156 8.859134 38 H 8.842456 10.900139 5.825735 3.483232 10.019468 39 H 7.088662 9.347315 4.861777 3.484066 8.221085 40 H 5.504945 7.690637 2.492034 5.631934 6.768336 41 H 3.954016 4.919508 4.919192 10.748874 4.542394 42 H 6.460733 5.753876 8.246990 14.916049 6.337592 43 H 6.034390 5.190920 7.413505 14.629545 6.056102 44 H 3.283845 3.899634 3.763558 10.633521 4.107116 45 H 2.618764 4.195402 2.695796 8.930711 3.814726 46 H 5.622631 7.074992 2.924583 9.531944 6.711242 47 H 6.651820 7.841352 3.442860 10.486497 7.718121 48 H 5.879532 6.795512 4.132775 11.228137 6.760824 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439435 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866901 3.896908 2.549992 1.529058 0.000000 16 C 5.365661 2.892119 2.503784 1.499654 2.477765 17 C 7.054113 4.644539 4.772178 3.903882 4.682896 18 C 6.703044 4.263533 4.238303 3.656494 4.325982 19 C 10.730329 8.835802 8.880960 8.881368 9.192133 20 C 7.544459 5.242672 5.249702 4.912691 5.438173 21 C 8.531554 6.310139 6.508853 6.131032 6.725068 22 C 9.485624 7.381226 7.567788 7.321303 7.829381 23 C 9.563993 7.548525 7.584861 7.508280 7.869334 24 C 8.698217 6.686544 6.541145 6.558202 6.809132 25 C 7.652418 5.486386 5.286960 5.200040 5.508934 26 C 3.289900 2.527689 1.516852 2.516200 3.004243 27 C 4.023286 3.635919 2.525856 3.555030 3.567911 28 C 4.603747 4.771057 3.793516 4.696175 4.572024 29 C 4.615162 5.106177 4.334281 5.072601 5.081102 30 C 3.981993 4.383983 3.832053 4.406838 4.702396 31 C 3.266112 3.081877 2.546893 3.134103 3.707945 32 H 3.123194 4.454180 5.118822 6.635758 7.563458 33 H 1.077242 2.824331 3.702747 4.709143 5.898407 34 H 4.705320 2.636689 1.919508 2.479206 3.009010 35 H 4.634234 2.753525 2.157469 1.089601 2.153845 36 H 7.918670 5.584719 5.821916 4.936883 5.688575 37 H 8.707970 6.489839 6.815579 6.306849 7.009023 38 H 10.312028 8.254079 8.534789 8.253636 8.805210 39 H 9.001481 7.130648 6.869674 7.025294 7.144959 40 H 7.109791 4.979524 4.552078 4.566373 4.737739 41 H 4.532068 3.894881 2.722456 3.780314 3.654166 42 H 5.438546 6.153180 5.413634 6.115880 6.037342 43 H 4.437160 5.042141 4.676266 5.095443 5.453631 44 H 2.639061 1.086283 2.183298 2.663826 4.134524 45 H 3.272349 1.087347 2.157234 2.846553 4.213218 46 H 6.183953 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818484 4.236238 2.805442 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257944 6.734673 27 C 4.828073 7.187824 6.530113 10.533959 7.362849 28 C 6.071543 8.466845 7.874736 11.876808 8.739052 29 C 6.522949 8.911684 8.507786 12.898498 9.517755 30 C 5.829226 8.135195 7.910535 12.682027 9.047036 31 C 4.500165 6.782134 6.560224 11.426205 7.714651 32 H 7.059463 8.501946 7.733312 10.105449 8.039411 33 H 5.474008 7.182293 7.017421 11.440152 8.010591 34 H 2.469949 4.213734 3.203083 7.088035 3.802411 35 H 2.117645 4.259942 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032717 2.677066 4.580232 2.144417 41 H 4.847870 7.102474 6.268465 9.800994 6.920230 42 H 7.580138 9.971446 9.579791 13.920800 10.586204 43 H 6.474691 8.684828 8.601670 13.554859 9.808984 44 H 3.044546 4.662504 4.599540 9.535208 5.743938 45 H 2.631904 3.929983 3.455316 7.854199 4.314589 46 H 2.745154 4.782292 4.140397 8.473119 5.014343 47 H 2.699078 4.526464 4.395808 9.382356 5.560919 48 H 3.427888 5.713591 5.374943 10.150537 6.475029 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053782 8.999349 7.884730 6.674158 27 C 8.706515 9.618795 9.369064 8.138631 7.046383 28 C 10.083505 11.000274 10.732594 9.483816 8.412469 29 C 10.820362 11.833879 11.693967 10.504739 9.356102 30 C 10.279674 11.387049 11.407482 10.316222 9.085436 31 C 8.923704 10.050473 10.126336 9.084723 7.825782 32 H 8.967084 9.530785 9.244731 8.346273 7.705390 33 H 8.978103 10.028419 10.214521 9.380137 8.252391 34 H 5.149011 6.027424 5.843903 4.703085 3.517491 35 H 6.802508 8.064228 8.377822 7.511467 6.139643 36 H 2.909786 4.235109 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286222 9.086850 8.704998 7.418147 6.423315 42 H 11.894917 12.899771 12.734090 11.525454 10.396537 43 H 10.990613 12.148197 12.253386 11.212081 9.951462 44 H 6.708033 7.877714 8.206492 7.445256 6.197435 45 H 5.310720 6.356144 6.568059 5.796466 4.630716 46 H 6.362611 7.338382 7.212622 6.061807 4.842095 47 H 6.749163 7.894675 8.044860 7.085373 5.784785 48 H 7.780643 8.868291 8.852745 7.736773 6.467229 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138005 5.136967 5.711861 6.258373 6.253993 33 H 3.394635 4.308583 4.738334 4.449560 3.558712 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949921 4.039020 36 H 7.234983 8.256508 9.528799 9.938566 9.113647 37 H 8.326342 9.154237 10.513606 11.135865 10.472987 38 H 10.034454 10.646296 12.028687 12.830235 12.335269 39 H 8.100615 8.172251 9.469108 10.584158 10.535689 40 H 5.845244 6.097180 7.445386 8.444297 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079625 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899038 4.197841 5.176415 5.237207 4.263613 45 H 3.443739 4.433328 5.668825 6.124738 5.451741 46 H 3.360048 3.611674 4.716554 5.485227 5.324344 47 H 3.995925 4.610999 5.522547 5.912969 5.448130 48 H 2.664143 3.038842 3.795241 4.214887 3.949860 31 32 33 34 35 31 C 0.000000 32 H 5.716687 0.000000 33 H 2.932548 4.152788 0.000000 34 H 4.416178 5.389070 5.246808 0.000000 35 H 2.804368 7.004369 4.399135 3.488492 0.000000 36 H 7.763775 9.349433 8.016251 5.250124 5.199813 37 H 9.098921 9.416178 9.050778 5.696622 6.828911 38 H 10.984141 10.352339 10.832831 7.057468 8.936649 39 H 9.376960 8.350230 9.752564 4.963614 8.038002 40 H 7.066944 7.169723 7.724426 2.690504 5.584988 41 H 3.358331 5.064332 5.007941 3.154418 4.414021 42 H 3.376739 6.941848 5.223338 6.904351 5.947248 43 H 2.129389 6.932637 3.785540 6.532424 4.530592 44 H 2.972106 5.153433 2.541024 3.533780 2.451124 45 H 4.130978 4.682553 3.704982 2.395648 3.255625 46 H 4.353299 7.438524 6.392392 2.552608 3.054035 47 H 4.500946 8.579551 6.691703 3.836885 2.508506 48 H 3.199563 7.594895 5.775306 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686112 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175729 8.844706 10.138047 7.347801 5.422109 42 H 10.993772 12.213865 13.900901 11.566157 9.465813 43 H 9.610528 11.099373 13.062744 11.485295 9.182108 44 H 5.522493 6.719702 8.685211 7.982749 5.776833 45 H 4.826576 5.503565 7.206807 6.318124 4.271890 46 H 5.799913 6.801974 8.358393 6.287462 3.971029 47 H 5.429642 6.936460 8.818265 7.500074 5.133460 48 H 6.718183 8.072324 9.856948 7.990578 5.625222 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657839 6.246672 4.715725 0.000000 45 H 4.478366 7.181620 6.118492 1.767061 0.000000 46 H 3.371378 6.436882 6.187928 4.651676 4.332074 47 H 4.720076 6.816398 6.074736 4.766615 4.906495 48 H 3.315709 5.103967 4.705260 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389046 0.0704148 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633514745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234989828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2727. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1268 224. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000140 0.000005781 0.000002260 2 9 0.000002982 0.000004308 0.000001997 3 9 -0.000002799 -0.000002492 -0.000001314 4 8 -0.000001103 -0.000001372 -0.000000617 5 7 0.000004815 -0.000001402 0.000000188 6 7 0.000004491 -0.000003668 -0.000000881 7 7 0.000007715 -0.000003062 -0.000000377 8 7 -0.000001510 0.000001277 0.000000239 9 7 -0.000003638 -0.000007541 -0.000003339 10 6 0.000006287 -0.000004772 -0.000001102 11 6 0.000006474 -0.000001130 0.000000401 12 6 0.000003313 0.000000698 0.000000636 13 6 0.000000134 0.000000875 0.000000275 14 6 -0.000001124 0.000003223 0.000001117 15 6 -0.000004119 0.000003405 0.000000813 16 6 -0.000000885 0.000003231 0.000001147 17 6 -0.000000256 0.000004098 0.000001592 18 6 -0.000001097 0.000001764 0.000000569 19 6 -0.000003254 -0.000005945 -0.000002713 20 6 -0.000001636 -0.000000227 -0.000000273 21 6 -0.000000868 -0.000000002 -0.000000118 22 6 -0.000001428 -0.000001870 -0.000000864 23 6 -0.000002657 -0.000004028 -0.000001895 24 6 -0.000003457 -0.000004264 -0.000002088 25 6 -0.000002975 -0.000002374 -0.000001262 26 6 0.000000162 0.000000841 0.000000269 27 6 -0.000001392 -0.000000860 -0.000000427 28 6 -0.000001337 -0.000000823 -0.000000483 29 6 -0.000000113 0.000001036 0.000000375 30 6 0.000001282 0.000002770 0.000001321 31 6 0.000001488 0.000002585 0.000001229 32 1 0.000006679 -0.000006812 -0.000001833 33 1 0.000006895 0.000000932 0.000001123 34 1 -0.000001342 -0.000001225 -0.000000623 35 1 -0.000000081 0.000004802 0.000001862 36 1 0.000000136 0.000004944 0.000001938 37 1 0.000000190 0.000001618 0.000000650 38 1 -0.000000768 -0.000001692 -0.000000749 39 1 -0.000004495 -0.000005909 -0.000002820 40 1 -0.000003561 -0.000002546 -0.000001421 41 1 -0.000002349 -0.000002310 -0.000001186 42 1 -0.000000209 0.000001040 0.000000339 43 1 0.000002438 0.000004199 0.000001897 44 1 0.000004216 0.000002375 0.000001435 45 1 0.000003161 0.000000082 0.000000373 46 1 -0.000005143 0.000001788 0.000000078 47 1 -0.000005081 0.000005114 0.000001386 48 1 -0.000004321 0.000003541 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007715 RMS 0.000002834 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 0.000000040 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= 7.28D-12 DEPred=-6.78D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.64097514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.712680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902629 8.103294 6.707139 2 9 0 -1.697552 11.031067 3.033311 3 9 0 2.321376 9.169071 -0.073993 4 8 0 1.177218 8.315216 4.492733 5 7 0 1.079582 11.286793 4.980645 6 7 0 2.365585 11.070336 5.324597 7 7 0 2.158135 13.025395 4.211689 8 7 0 -0.480596 7.326327 6.511785 9 7 0 3.577264 4.015139 12.028400 10 6 0 2.968211 12.140243 4.843206 11 6 0 0.976828 12.448662 4.315870 12 6 0 0.046918 10.313860 5.240960 13 6 0 0.063458 9.133615 4.239665 14 6 0 -1.258229 8.319405 4.395991 15 6 0 -1.262755 7.089753 3.487171 16 6 0 -1.428025 7.895499 5.824430 17 6 0 -2.170549 7.374872 8.072380 18 6 0 -0.877248 7.027817 7.795492 19 6 0 2.820841 4.525216 11.312925 20 6 0 0.069066 6.385243 8.712451 21 6 0 -0.209547 6.270297 10.078506 22 6 0 0.686230 5.659422 10.933960 23 6 0 1.889851 5.153190 10.432457 24 6 0 2.181550 5.265151 9.070328 25 6 0 1.275838 5.875769 8.223200 26 6 0 0.192921 9.629567 2.812041 27 6 0 1.221435 9.171284 1.995201 28 6 0 1.317940 9.627569 0.693815 29 6 0 0.424514 10.533175 0.153485 30 6 0 -0.603801 11.000354 0.960232 31 6 0 -0.697589 10.542470 2.259109 32 1 0 4.028976 12.289547 4.958846 33 1 0 0.036864 12.824712 3.947762 34 1 0 0.991238 7.853624 5.328409 35 1 0 -2.085159 8.975310 4.125428 36 1 0 -2.727363 7.232283 8.982125 37 1 0 -1.127902 6.671733 10.482415 38 1 0 0.464216 5.577251 11.987847 39 1 0 3.110973 4.872898 8.683922 40 1 0 1.495143 5.957210 7.169201 41 1 0 1.937581 8.464203 2.381892 42 1 0 0.535070 10.864561 -0.868059 43 1 0 -1.328207 11.713671 0.596309 44 1 0 -0.907547 10.831574 5.209651 45 1 0 0.199247 9.921160 6.243410 46 1 0 -0.412454 6.452174 3.721738 47 1 0 -2.178381 6.518449 3.627680 48 1 0 -1.197896 7.387584 2.442200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849853 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646898 4.215456 4.784678 0.000000 5 N 5.382700 3.401468 5.619267 3.012949 0.000000 6 N 6.202326 4.664828 5.723769 3.113664 1.348688 7 N 7.487702 4.498027 5.767578 4.819437 2.185705 8 N 2.551095 5.225502 7.390482 2.793353 4.523698 9 N 9.328336 12.568157 13.213939 9.002064 10.430064 10 C 7.364644 5.125948 5.781445 4.238080 2.077062 11 C 6.296871 3.287377 5.642201 4.142079 1.342544 12 C 3.966877 2.903667 5.893422 2.414954 1.442483 13 C 3.993453 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789323 2.437371 3.822640 15 C 3.752952 3.991114 5.463647 2.909705 5.033106 16 C 1.731130 4.206516 7.104321 2.955820 4.301273 17 C 1.711847 6.243693 9.474171 4.990558 5.951916 18 C 2.538372 6.275132 8.760419 4.097126 5.467305 19 C 8.171537 11.458358 12.307589 7.973745 9.425957 20 C 3.975418 7.547003 9.488108 4.770620 6.242813 21 C 4.688143 8.632142 10.857333 6.107837 7.267412 22 C 6.059574 9.846687 11.669034 6.984534 8.201463 23 C 6.748998 10.107733 11.256065 6.766578 8.246203 24 C 6.283995 9.205368 9.943779 5.591597 7.362066 25 C 4.971911 7.896398 8.987903 4.458365 6.311249 26 C 5.204203 2.363694 3.615463 2.349699 2.869741 27 C 6.352233 3.613440 2.343382 2.640544 3.661745 28 C 7.503111 4.066477 1.344111 4.021672 4.602907 29 C 7.741097 3.611711 2.347469 4.931022 4.929354 30 C 6.834070 2.344118 3.602760 4.781272 4.368015 31 C 5.531433 1.355745 4.055088 3.669419 3.334534 32 H 8.284226 6.171271 6.163014 4.913766 3.115271 33 H 6.208589 2.657364 5.895526 4.683264 2.125866 34 H 4.138288 4.753232 5.717133 0.972631 3.451868 35 H 2.844978 2.359893 6.090175 3.348693 4.011227 36 H 2.442323 7.132998 10.547710 6.047573 6.851550 37 H 4.410411 8.649708 11.382968 6.625021 7.512738 38 H 6.752956 10.705189 12.721564 8.011339 9.059714 39 H 7.106795 9.642322 9.786809 5.758040 7.679770 40 H 4.915239 7.283057 7.966340 3.581166 5.776411 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765044 4.498112 2.587686 5.970729 5.889152 43 H 7.270205 2.557605 4.499306 5.745326 5.020167 44 H 3.696801 2.323868 6.411455 3.345486 2.051426 45 H 3.625095 3.890306 6.706612 2.569115 2.057795 46 H 4.223717 4.805380 5.409522 2.567570 5.213882 47 H 3.538267 4.576919 6.401249 3.903426 5.931437 48 H 4.648447 3.724787 4.678696 3.272056 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850543 6.688253 0.000000 9 N 9.807393 12.012477 7.606789 0.000000 10 C 1.318938 1.355924 6.152416 10.863484 0.000000 11 C 2.201354 1.318696 5.760595 11.720482 2.082982 12 C 2.440382 3.587346 3.289168 9.909923 3.468117 13 C 3.198086 4.419775 2.953780 9.960423 4.223940 14 C 4.643485 5.818234 2.463230 10.008115 5.715033 15 C 5.690872 6.889068 3.133055 10.287451 6.726616 16 C 4.972012 6.463537 1.301552 8.865628 6.189309 17 C 6.463999 8.097583 2.300816 7.744370 7.716423 18 C 5.741363 7.617620 1.376351 6.843714 7.045598 19 C 8.882901 11.095935 6.465032 1.159422 9.993379 20 C 6.221066 8.289312 2.455748 5.377766 7.516391 21 C 7.229892 9.255096 3.729633 4.819519 8.483088 22 C 7.972652 10.080327 4.867821 3.501363 9.181817 23 C 7.831295 10.037008 5.070819 2.586418 9.012297 24 C 6.911190 9.155780 4.228665 3.501534 8.108902 25 C 6.047560 8.245473 2.849232 4.820586 7.316565 26 C 3.620666 4.165661 4.409835 11.310034 4.258094 27 C 4.000044 4.543611 5.167234 11.523925 4.469573 28 C 4.962185 4.962518 6.509933 12.848219 5.123902 29 C 5.549477 5.068099 7.178515 13.908207 5.571943 30 C 5.279189 4.722400 6.658333 13.739683 5.397788 31 C 4.365649 4.258245 5.336283 12.502778 4.761148 32 H 2.094545 2.144705 6.883416 10.892588 1.077444 33 H 3.224353 2.147027 6.088861 12.467547 3.140560 34 H 3.498011 5.418111 1.960795 8.143180 4.745414 35 H 5.063227 5.866530 3.314886 10.914362 6.005711 36 H 7.351618 8.954625 3.340567 7.705721 8.582441 37 H 7.625959 9.512574 4.075953 5.620156 8.859087 38 H 8.842403 10.900130 5.825735 3.483232 10.019419 39 H 7.088647 9.347298 4.861775 3.484065 8.221058 40 H 5.504934 7.690622 2.492032 5.631934 6.768315 41 H 3.954065 4.919479 4.919183 10.748853 4.542416 42 H 6.460814 5.753902 8.246986 14.916038 6.337672 43 H 6.034458 5.190971 7.413508 14.629551 6.056180 44 H 3.283841 3.899639 3.763588 10.633563 4.107116 45 H 2.618749 4.195403 2.695806 8.930745 3.814717 46 H 5.622640 7.074971 2.924577 9.531926 6.711239 47 H 6.651829 7.841351 3.442848 10.486472 7.718127 48 H 5.879564 6.795510 4.132771 11.228124 6.760847 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439418 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866889 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892122 2.503784 1.499654 2.477765 17 C 7.054126 4.644540 4.772176 3.903883 4.682897 18 C 6.703054 4.263543 4.238304 3.656494 4.325978 19 C 10.730338 8.835825 8.880963 8.881365 9.192118 20 C 7.544469 5.242688 5.249704 4.912690 5.438165 21 C 8.531569 6.310153 6.508854 6.131032 6.725062 22 C 9.485639 7.381244 7.567790 7.321302 7.829372 23 C 9.564003 7.548546 7.584864 7.508278 7.869320 24 C 8.698222 6.686567 6.541149 6.558199 6.809116 25 C 7.652422 5.486406 5.286963 5.200037 5.508919 26 C 3.289880 2.527691 1.516852 2.516199 3.004238 27 C 4.023251 3.635921 2.525856 3.555028 3.567905 28 C 4.603717 4.771060 3.793516 4.696173 4.572016 29 C 4.615148 5.106181 4.334281 5.072599 5.081091 30 C 3.981997 4.383988 3.832053 4.406836 4.702386 31 C 3.266115 3.081881 2.546893 3.134103 3.707937 32 H 3.123194 4.454179 5.118834 6.635765 7.563472 33 H 1.077242 2.824330 3.702717 4.709137 5.898382 34 H 4.705297 2.636693 1.919509 2.479204 3.009010 35 H 4.634243 2.753522 2.157468 1.089601 2.153845 36 H 7.918686 5.584718 5.821914 4.936883 5.688578 37 H 8.707989 6.489849 6.815580 6.306850 7.009020 38 H 10.312046 8.254095 8.534791 8.253635 8.805203 39 H 9.001481 7.130672 6.869678 7.025289 7.144940 40 H 7.109789 4.979545 4.552082 4.566368 4.737722 41 H 4.532023 3.894882 2.722456 3.780312 3.654162 42 H 5.438534 6.153184 5.413634 6.115878 6.037331 43 H 4.437177 5.042145 4.676266 5.095442 5.453621 44 H 2.639070 1.086283 2.183298 2.663834 4.134529 45 H 3.272356 1.087347 2.157234 2.846543 4.213213 46 H 6.183929 4.175127 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818469 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753458 2.446515 2.417699 25 C 4.140566 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257943 6.734673 27 C 4.828070 7.187820 6.530107 10.533946 7.362841 28 C 6.071540 8.466842 7.874730 11.876793 8.739044 29 C 6.522948 8.911684 8.507784 12.898490 9.517751 30 C 5.829227 8.135199 7.910537 12.682028 9.047039 31 C 4.500167 6.782138 6.560228 11.426210 7.714656 32 H 7.059445 8.501896 7.733266 10.105382 8.039357 33 H 5.474023 7.182332 7.017451 11.440183 8.010622 34 H 2.469944 4.213724 3.203075 7.088030 3.802405 35 H 2.117646 4.259943 4.326794 9.774061 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718416 2.721981 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876082 4.619404 2.667717 3.397234 40 H 3.756366 4.032716 2.677065 4.580232 2.144417 41 H 4.847865 7.102466 6.268455 9.800975 6.920216 42 H 7.580137 9.971446 9.579789 13.920790 10.586199 43 H 6.474693 8.684834 8.601676 13.554864 9.808990 44 H 3.044567 4.662529 4.599571 9.535249 5.743974 45 H 2.631893 3.929967 3.455319 7.854231 4.314606 46 H 2.745156 4.782296 4.140394 8.473102 5.014335 47 H 2.699075 4.526464 4.395799 9.382333 5.560904 48 H 3.427887 5.713592 5.374939 10.150524 6.475023 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053782 8.999348 7.884728 6.674156 27 C 8.706506 9.618785 9.369052 8.138619 7.046372 28 C 10.083497 11.000264 10.732581 9.483801 8.412456 29 C 10.820360 11.833875 11.693960 10.504729 9.356093 30 C 10.279679 11.387054 11.407483 10.316220 9.085435 31 C 8.923711 10.050480 10.126341 9.084725 7.825784 32 H 8.967016 9.530714 9.244667 8.346222 7.705344 33 H 8.978146 10.028461 10.214552 9.380156 8.252408 34 H 5.149003 6.027417 5.843899 4.703083 3.517488 35 H 6.802511 8.064231 8.377823 7.511466 6.139641 36 H 2.909788 4.235111 5.267329 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286208 9.086833 8.704980 7.418128 6.423299 42 H 11.894915 12.899766 12.734082 11.525442 10.396527 43 H 10.990623 12.148207 12.253392 11.212083 9.951464 44 H 6.708070 7.877753 8.206532 7.445295 6.197471 45 H 5.310732 6.356164 6.568089 5.796500 4.630746 46 H 6.362605 7.338372 7.212607 6.061789 4.842079 47 H 6.749151 7.894659 8.044838 7.085349 5.784762 48 H 7.780638 8.868283 8.852734 7.736760 6.467218 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138053 5.137027 5.711946 6.258473 6.254084 33 H 3.394579 4.308508 4.738254 4.449489 3.558661 34 H 3.181728 3.591587 4.973236 5.854998 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234982 8.256503 9.528796 9.938567 9.113652 37 H 8.326343 9.154230 10.513600 11.135866 10.472994 38 H 10.034455 10.646287 12.028677 12.830233 12.335275 39 H 8.100612 8.172237 9.469090 10.584146 10.535685 40 H 5.845241 6.097169 7.445372 8.444286 8.269835 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899031 4.197834 5.176407 5.237198 4.263603 45 H 3.443742 4.433335 5.668833 6.124744 5.451744 46 H 3.360038 3.611660 4.716537 5.485209 5.324329 47 H 3.995922 4.610995 5.522540 5.912962 5.448124 48 H 2.664140 3.038842 3.795236 4.214876 3.949847 31 32 33 34 35 31 C 0.000000 32 H 5.716754 0.000000 33 H 2.932508 4.152789 0.000000 34 H 4.416178 5.389049 5.246783 0.000000 35 H 2.804370 7.004385 4.399141 3.488490 0.000000 36 H 7.763779 9.349376 8.016298 5.250114 5.199815 37 H 9.098930 9.416106 9.050830 5.696612 6.828915 38 H 10.984149 10.352260 10.832880 7.057460 8.936652 39 H 9.376962 8.350186 9.752575 4.963615 8.038000 40 H 7.066943 7.169692 7.724431 2.690506 5.584984 41 H 3.358331 5.064374 5.007865 3.154415 4.414022 42 H 3.376739 6.941958 5.223268 6.904350 5.947250 43 H 2.129389 6.932732 3.785508 6.532424 4.530594 44 H 2.972097 5.153431 2.541038 3.533790 2.451127 45 H 4.130980 4.682541 3.704995 2.395658 3.255609 46 H 4.353287 7.438526 6.392356 2.552607 3.054035 47 H 4.500942 8.579561 6.691690 3.836881 2.508508 48 H 3.199552 7.594929 5.775267 3.652355 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175720 8.844693 10.138030 7.347782 5.422093 42 H 10.993773 12.213866 13.900898 11.566142 9.465801 43 H 9.610536 11.099385 13.062755 11.485294 9.182106 44 H 5.522517 6.719737 8.685251 7.982786 5.776866 45 H 4.826559 5.503568 7.206824 6.318164 4.271924 46 H 5.799918 6.801971 8.358384 6.287441 3.971009 47 H 5.429643 6.936453 8.818251 7.500045 5.133434 48 H 6.718185 8.072322 9.856941 7.990562 5.625208 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657834 6.246662 4.715716 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371366 6.436863 6.187913 4.651682 4.332074 47 H 4.720073 6.816390 6.074730 4.766623 4.906485 48 H 3.315714 5.103955 4.705245 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628767908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6230243149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000021 0.000006 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3077. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3077. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2000 89. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000090 0.000005804 0.000002212 2 9 0.000002926 0.000004368 0.000002020 3 9 -0.000002772 -0.000002497 -0.000001343 4 8 -0.000001146 -0.000001322 -0.000000631 5 7 0.000005043 -0.000001119 -0.000000040 6 7 0.000004654 -0.000003824 -0.000000978 7 7 0.000007303 -0.000003067 -0.000000317 8 7 -0.000001570 0.000001337 0.000000369 9 7 -0.000003729 -0.000007481 -0.000003407 10 6 0.000006426 -0.000004988 -0.000001017 11 6 0.000006375 -0.000000949 0.000000466 12 6 0.000003134 0.000000505 0.000000560 13 6 0.000000414 0.000000756 0.000000291 14 6 -0.000001222 0.000003233 0.000001166 15 6 -0.000004120 0.000003464 0.000000888 16 6 -0.000000857 0.000003127 0.000001138 17 6 -0.000000270 0.000004091 0.000001544 18 6 -0.000001036 0.000001728 0.000000507 19 6 -0.000003104 -0.000006045 -0.000002578 20 6 -0.000001639 -0.000000223 -0.000000265 21 6 -0.000000860 -0.000000017 -0.000000120 22 6 -0.000001396 -0.000001849 -0.000000913 23 6 -0.000002767 -0.000003973 -0.000001914 24 6 -0.000003494 -0.000004247 -0.000002108 25 6 -0.000002911 -0.000002382 -0.000001280 26 6 0.000000138 0.000000904 0.000000354 27 6 -0.000001299 -0.000000891 -0.000000478 28 6 -0.000001432 -0.000000798 -0.000000347 29 6 -0.000000089 0.000001042 0.000000301 30 6 0.000001392 0.000002758 0.000001216 31 6 0.000001470 0.000002618 0.000001270 32 1 0.000006732 -0.000006758 -0.000001862 33 1 0.000007012 0.000000864 0.000001208 34 1 -0.000001324 -0.000001173 -0.000000647 35 1 -0.000000161 0.000004822 0.000001864 36 1 0.000000144 0.000004952 0.000001964 37 1 0.000000176 0.000001625 0.000000660 38 1 -0.000000771 -0.000001699 -0.000000729 39 1 -0.000004475 -0.000005917 -0.000002830 40 1 -0.000003557 -0.000002560 -0.000001390 41 1 -0.000002357 -0.000002298 -0.000001201 42 1 -0.000000220 0.000001033 0.000000381 43 1 0.000002428 0.000004196 0.000001923 44 1 0.000004061 0.000002352 0.000001389 45 1 0.000003201 0.000000102 0.000000410 46 1 -0.000005143 0.000001780 0.000000079 47 1 -0.000005079 0.000005091 0.000001363 48 1 -0.000004318 0.000003524 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007481 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000042 Search for a local minimum. Step number 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= 9.64D-11 DEPred=-1.71D-11 R=-5.63D+00 Trust test=-5.63D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.83141930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34689 0.00000 0.00000 0.00003 0.00003 -1.34686 D15 2.79769 0.00000 0.00000 0.00003 0.00003 2.79772 D16 0.75075 0.00000 0.00000 0.00003 0.00003 0.75078 D17 1.70846 0.00000 0.00000 0.00003 0.00003 1.70849 D18 -0.43015 0.00000 0.00000 0.00004 0.00004 -0.43011 D19 -2.47709 0.00000 0.00000 0.00004 0.00004 -2.47705 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13499 -0.00000 0.00000 -0.00000 -0.00000 -3.13499 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D26 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 -0.00000 -0.00000 -3.13866 D28 0.01064 0.00000 0.00000 0.00000 0.00000 0.01064 D29 -3.13833 0.00000 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-0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.408453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902632 8.103279 6.707129 2 9 0 -1.697538 11.031073 3.033330 3 9 0 2.321372 9.169084 -0.074002 4 8 0 1.177220 8.315192 4.492719 5 7 0 1.079590 11.286781 4.980639 6 7 0 2.365606 11.070315 5.324534 7 7 0 2.158110 13.025408 4.211696 8 7 0 -0.480596 7.326320 6.511783 9 7 0 3.577258 4.015164 12.028423 10 6 0 2.968212 12.140237 4.843153 11 6 0 0.976808 12.448671 4.315904 12 6 0 0.046936 10.313839 5.240965 13 6 0 0.063466 9.133601 4.239661 14 6 0 -1.258226 8.319398 4.395987 15 6 0 -1.262761 7.089749 3.487163 16 6 0 -1.428025 7.895489 5.824424 17 6 0 -2.170554 7.374861 8.072372 18 6 0 -0.877251 7.027809 7.795488 19 6 0 2.820835 4.525235 11.312943 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209554 6.270300 10.078507 22 6 0 0.686222 5.659432 10.933966 23 6 0 1.889846 5.153203 10.432469 24 6 0 2.181549 5.265158 9.070341 25 6 0 1.275838 5.875769 8.223207 26 6 0 0.192926 9.629564 2.812042 27 6 0 1.221436 9.171283 1.995195 28 6 0 1.317940 9.627581 0.693813 29 6 0 0.424519 10.533197 0.153494 30 6 0 -0.603792 11.000375 0.960248 31 6 0 -0.697579 10.542478 2.259121 32 1 0 4.028982 12.289539 4.958755 33 1 0 0.036829 12.824731 3.947843 34 1 0 0.991242 7.853602 5.328397 35 1 0 -2.085154 8.975308 4.125427 36 1 0 -2.727370 7.232270 8.982116 37 1 0 -1.127912 6.671736 10.482411 38 1 0 0.464205 5.577266 11.987853 39 1 0 3.110975 4.872906 8.683939 40 1 0 1.495146 5.957207 7.169209 41 1 0 1.937578 8.464194 2.381877 42 1 0 0.535074 10.864593 -0.868047 43 1 0 -1.328194 11.713700 0.596334 44 1 0 -0.907532 10.831548 5.209674 45 1 0 0.199282 9.921133 6.243409 46 1 0 -0.412465 6.452161 3.721731 47 1 0 -2.178392 6.518452 3.627668 48 1 0 -1.197896 7.387582 2.442193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849848 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646904 4.215455 4.784680 0.000000 5 N 5.382708 3.401446 5.619258 3.012962 0.000000 6 N 6.202354 4.664792 5.723707 3.113660 1.348688 7 N 7.487700 4.497993 5.767590 4.819466 2.185704 8 N 2.551095 5.225493 7.390491 2.793356 4.523697 9 N 9.328335 12.568140 13.213964 9.002069 10.430054 10 C 7.364662 5.125907 5.781399 4.238092 2.077062 11 C 6.296859 3.287355 5.642235 4.142110 1.342544 12 C 3.966884 2.903664 5.893420 2.414955 1.442483 13 C 3.993456 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822638 15 C 3.752946 3.991119 5.463655 2.909701 5.033106 16 C 1.731130 4.206510 7.104326 2.955823 4.301275 17 C 1.711847 6.243682 9.474178 4.990564 5.951922 18 C 2.538372 6.275120 8.760429 4.097131 5.467306 19 C 8.171536 11.458342 12.307612 7.973750 9.425949 20 C 3.975418 7.546990 9.488121 4.770625 6.242811 21 C 4.688142 8.632124 10.857346 6.107843 7.267409 22 C 6.059573 9.846668 11.669050 6.984540 8.201457 23 C 6.748997 10.107717 11.256085 6.766583 8.246196 24 C 6.283996 9.205356 9.943802 5.591601 7.362059 25 C 4.971912 7.896388 8.987922 4.458368 6.311245 26 C 5.204203 2.363694 3.615463 2.349700 2.869731 27 C 6.352235 3.613440 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602894 29 C 7.741095 3.611712 2.347469 4.931022 4.929334 30 C 6.834066 2.344119 3.602760 4.781272 4.367991 31 C 5.531430 1.355745 4.055088 3.669419 3.334512 32 H 8.284253 6.171225 6.162939 4.913773 3.115271 33 H 6.208558 2.657362 5.895603 4.683302 2.125866 34 H 4.138297 4.753230 5.717137 0.972631 3.451877 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132987 10.547716 6.047580 6.851556 37 H 4.410409 8.649687 11.382977 6.625027 7.512736 38 H 6.752954 10.705168 12.721579 8.011346 9.059708 39 H 7.106797 9.642312 9.786835 5.758043 7.679762 40 H 4.915242 7.283052 7.966361 3.581168 5.776408 41 H 6.501208 4.497480 2.583701 2.248556 3.931502 42 H 8.765042 4.498112 2.587686 5.970729 5.889131 43 H 7.270199 2.557605 4.499306 5.745326 5.020140 44 H 3.696788 2.323874 6.411462 3.345484 2.051426 45 H 3.625120 3.890308 6.706604 2.569110 2.057796 46 H 4.223710 4.805387 5.409540 2.567568 5.213888 47 H 3.538260 4.576922 6.401256 3.903424 5.931436 48 H 4.648443 3.724797 4.678700 3.272047 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850559 6.688256 0.000000 9 N 9.807415 12.012481 7.606790 0.000000 10 C 1.318938 1.355924 6.152431 10.863511 0.000000 11 C 2.201354 1.318696 5.760589 11.720466 2.082982 12 C 2.440383 3.587346 3.289155 9.909898 3.468117 13 C 3.198071 4.419783 2.953777 9.960419 4.223934 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690859 6.889075 3.133061 10.287467 6.726609 16 C 4.972026 6.463538 1.301552 8.865629 6.189320 17 C 6.464035 8.097582 2.300816 7.744369 7.716449 18 C 5.741392 7.617622 1.376351 6.843714 7.045622 19 C 8.882924 11.095938 6.465034 1.159422 9.993406 20 C 6.221094 8.289315 2.455748 5.377766 7.516417 21 C 7.229927 9.255095 3.729633 4.819519 8.483118 22 C 7.972685 10.080326 4.867821 3.501363 9.181847 23 C 7.831320 10.037012 5.070820 2.586418 9.012324 24 C 6.911208 9.155788 4.228667 3.501534 8.108925 25 C 6.047578 8.245481 2.849234 4.820586 7.316588 26 C 3.620624 4.165661 4.409836 11.310035 4.258063 27 C 3.999993 4.543623 5.167240 11.523938 4.469539 28 C 4.962122 4.962521 6.509939 12.848234 5.123852 29 C 5.549411 5.068082 7.178518 13.908216 5.571880 30 C 5.279129 4.722369 6.658332 13.739681 5.397726 31 C 4.365600 4.258221 5.336280 12.502772 4.761100 32 H 2.094546 2.144705 6.883439 10.892637 1.077444 33 H 3.224353 2.147026 6.088845 12.467513 3.140560 34 H 3.498018 5.418134 1.960800 8.143183 4.745431 35 H 5.063218 5.866519 3.314885 10.914362 6.005699 36 H 7.351659 8.954623 3.340567 7.705718 8.582471 37 H 7.625999 9.512568 4.075952 5.620156 8.859118 38 H 8.842439 10.900126 5.825735 3.483232 10.019450 39 H 7.088657 9.347309 4.861778 3.484066 8.221078 40 H 5.504943 7.690635 2.492035 5.631934 6.768333 41 H 3.954024 4.919506 4.919192 10.748873 4.542398 42 H 6.460745 5.753881 8.246990 14.916048 6.337605 43 H 6.034399 5.190928 7.413505 14.629545 6.056114 44 H 3.283845 3.899634 3.763560 10.633522 4.107116 45 H 2.618761 4.195401 2.695795 8.930710 3.814724 46 H 5.622632 7.074990 2.924583 9.531945 6.711242 47 H 6.651821 7.841353 3.442859 10.486498 7.718122 48 H 5.879537 6.795513 4.132775 11.228139 6.760828 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439433 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866900 3.896908 2.549992 1.529058 0.000000 16 C 5.365661 2.892119 2.503784 1.499654 2.477765 17 C 7.054111 4.644537 4.772178 3.903882 4.682897 18 C 6.703042 4.263532 4.238302 3.656494 4.325982 19 C 10.730322 8.835801 8.880959 8.881368 9.192134 20 C 7.544456 5.242671 5.249702 4.912691 5.438174 21 C 8.531548 6.310135 6.508851 6.131031 6.725069 22 C 9.485618 7.381223 7.567786 7.321303 7.829382 23 C 9.563988 7.548523 7.584860 7.508280 7.869334 24 C 8.698214 6.686544 6.541146 6.558203 6.809132 25 C 7.652416 5.486386 5.286960 5.200040 5.508934 26 C 3.289899 2.527690 1.516851 2.516200 3.004243 27 C 4.023283 3.635919 2.525856 3.555030 3.567910 28 C 4.603744 4.771058 3.793516 4.696175 4.572024 29 C 4.615162 5.106177 4.334281 5.072601 5.081102 30 C 3.981995 4.383984 3.832053 4.406838 4.702396 31 C 3.266113 3.081878 2.546893 3.134104 3.707945 32 H 3.123195 4.454180 5.118824 6.635759 7.563461 33 H 1.077242 2.824330 3.702743 4.709143 5.898405 34 H 4.705317 2.636688 1.919508 2.479207 3.009011 35 H 4.634236 2.753525 2.157469 1.089601 2.153844 36 H 7.918668 5.584716 5.821915 4.936883 5.688577 37 H 8.707963 6.489834 6.815576 6.306848 7.009024 38 H 10.312020 8.254074 8.534787 8.253635 8.805212 39 H 9.001478 7.130649 6.869675 7.025294 7.144959 40 H 7.109791 4.979527 4.552080 4.566374 4.737739 41 H 4.532063 3.894881 2.722456 3.780314 3.654166 42 H 5.438546 6.153181 5.413634 6.115880 6.037342 43 H 4.437163 5.042141 4.676266 5.095443 5.453631 44 H 2.639062 1.086283 2.183297 2.663827 4.134525 45 H 3.272349 1.087347 2.157234 2.846552 4.213217 46 H 6.183950 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818483 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191995 5.722687 10.257944 6.734673 27 C 4.828073 7.187824 6.530112 10.533958 7.362849 28 C 6.071543 8.466845 7.874735 11.876807 8.739052 29 C 6.522949 8.911684 8.507786 12.898497 9.517754 30 C 5.829227 8.135195 7.910535 12.682026 9.047036 31 C 4.500165 6.782134 6.560224 11.426204 7.714651 32 H 7.059460 8.501936 7.733303 10.105431 8.039399 33 H 5.474009 7.182295 7.017422 11.440149 8.010591 34 H 2.469949 4.213733 3.203082 7.088034 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718414 2.721980 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756370 4.032717 2.677066 4.580232 2.144417 41 H 4.847870 7.102474 6.268465 9.800994 6.920229 42 H 7.580138 9.971446 9.579791 13.920800 10.586204 43 H 6.474691 8.684828 8.601670 13.554858 9.808984 44 H 3.044548 4.662505 4.599541 9.535209 5.743939 45 H 2.631902 3.929978 3.455313 7.854198 4.314587 46 H 2.745155 4.782293 4.140398 8.473121 5.014344 47 H 2.699077 4.526465 4.395809 9.382357 5.560919 48 H 3.427888 5.713592 5.374943 10.150538 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999348 7.884730 6.674158 27 C 8.706513 9.618793 9.369063 8.138631 7.046383 28 C 10.083503 11.000273 10.732593 9.483816 8.412469 29 C 10.820361 11.833877 11.693966 10.504739 9.356102 30 C 10.279672 11.387048 11.407481 10.316222 9.085437 31 C 8.923702 10.050471 10.126336 9.084723 7.825782 32 H 8.967066 9.530766 9.244714 8.346261 7.705381 33 H 8.978101 10.028416 10.214519 9.380136 8.252390 34 H 5.149009 6.027422 5.843902 4.703086 3.517491 35 H 6.802507 8.064228 8.377822 7.511467 6.139643 36 H 2.909786 4.235109 5.267326 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286221 9.086848 8.704997 7.418147 6.423316 42 H 11.894916 12.899769 12.734090 11.525454 10.396537 43 H 10.990612 12.148196 12.253386 11.212082 9.951463 44 H 6.708032 7.877713 8.206493 7.445258 6.197438 45 H 5.310715 6.356141 6.568058 5.796466 4.630717 46 H 6.362613 7.338383 7.212624 6.061808 4.842095 47 H 6.749164 7.894677 8.044861 7.085373 5.784784 48 H 7.780644 8.868292 8.852746 7.736773 6.467230 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138012 5.136976 5.711874 6.258388 6.254006 33 H 3.394628 4.308574 4.738325 4.449552 3.558707 34 H 3.181729 3.591589 4.973239 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234982 8.256507 9.528799 9.938566 9.113647 37 H 8.326339 9.154235 10.513603 11.135863 10.472984 38 H 10.034452 10.646294 12.028684 12.830233 12.335266 39 H 8.100616 8.172252 9.469109 10.584159 10.535690 40 H 5.845246 6.097182 7.445388 8.444299 8.269842 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899037 4.197840 5.176414 5.237206 4.263611 45 H 3.443739 4.433329 5.668826 6.124738 5.451741 46 H 3.360048 3.611673 4.716553 5.485226 5.324344 47 H 3.995925 4.610999 5.522546 5.912969 5.448131 48 H 2.664143 3.038842 3.795241 4.214887 3.949860 31 32 33 34 35 31 C 0.000000 32 H 5.716696 0.000000 33 H 2.932544 4.152789 0.000000 34 H 4.416178 5.389066 5.246804 0.000000 35 H 2.804369 7.004371 4.399137 3.488492 0.000000 36 H 7.763774 9.349422 8.016253 5.250123 5.199813 37 H 9.098919 9.416158 9.050776 5.696620 6.828910 38 H 10.984138 10.352317 10.832828 7.057466 8.936648 39 H 9.376962 8.350220 9.752563 4.963615 8.038003 40 H 7.066945 7.169718 7.724427 2.690506 5.584989 41 H 3.358331 5.064340 5.007932 3.154419 4.414021 42 H 3.376739 6.941865 5.223331 6.904352 5.947249 43 H 2.129389 6.932650 3.785537 6.532424 4.530593 44 H 2.972104 5.153433 2.541026 3.533780 2.451125 45 H 4.130978 4.682551 3.704983 2.395648 3.255623 46 H 4.353298 7.438525 6.392389 2.552608 3.054035 47 H 4.500946 8.579553 6.691702 3.836885 2.508506 48 H 3.199563 7.594901 5.775302 3.652352 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686112 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175728 8.844704 10.138045 7.347802 5.422110 42 H 10.993772 12.213863 13.900899 11.566158 9.465815 43 H 9.610528 11.099370 13.062742 11.485296 9.182110 44 H 5.522493 6.719700 8.685209 7.982752 5.776837 45 H 4.826571 5.503559 7.206802 6.318127 4.271894 46 H 5.799914 6.801976 8.358395 6.287462 3.971028 47 H 5.429644 6.936462 8.818268 7.500073 5.133458 48 H 6.718184 8.072325 9.856949 7.990578 5.625222 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246670 4.715724 0.000000 45 H 4.478368 7.181621 6.118491 1.767061 0.000000 46 H 3.371378 6.436881 6.187928 4.651677 4.332073 47 H 4.720076 6.816398 6.074737 4.766616 4.906493 48 H 3.315710 5.103967 4.705260 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633786865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235261975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000023 -0.000006 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1212 314. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000132 0.000005760 0.000002296 2 9 0.000002933 0.000004311 0.000002040 3 9 -0.000002831 -0.000002483 -0.000001267 4 8 -0.000001035 -0.000001415 -0.000000711 5 7 0.000004655 -0.000001535 0.000000186 6 7 0.000004530 -0.000003645 -0.000000883 7 7 0.000007828 -0.000003136 -0.000000368 8 7 -0.000001415 0.000001263 0.000000281 9 7 -0.000003617 -0.000007570 -0.000003324 10 6 0.000006279 -0.000004595 -0.000001170 11 6 0.000006575 -0.000001066 0.000000417 12 6 0.000003238 0.000000710 0.000000642 13 6 0.000000120 0.000000831 0.000000394 14 6 -0.000001117 0.000003194 0.000001057 15 6 -0.000004109 0.000003405 0.000000796 16 6 -0.000000901 0.000003298 0.000001146 17 6 -0.000000242 0.000004124 0.000001600 18 6 -0.000001158 0.000001770 0.000000574 19 6 -0.000003321 -0.000005881 -0.000002772 20 6 -0.000001632 -0.000000237 -0.000000311 21 6 -0.000000859 -0.000000005 -0.000000088 22 6 -0.000001373 -0.000001899 -0.000000864 23 6 -0.000002659 -0.000004040 -0.000001855 24 6 -0.000003454 -0.000004268 -0.000002036 25 6 -0.000002994 -0.000002360 -0.000001267 26 6 0.000000122 0.000000813 0.000000363 27 6 -0.000001320 -0.000000880 -0.000000508 28 6 -0.000001388 -0.000000744 -0.000000575 29 6 -0.000000096 0.000000980 0.000000442 30 6 0.000001352 0.000002745 0.000001254 31 6 0.000001461 0.000002649 0.000001161 32 1 0.000006623 -0.000006825 -0.000001836 33 1 0.000006892 0.000000932 0.000001121 34 1 -0.000001374 -0.000001214 -0.000000617 35 1 -0.000000092 0.000004825 0.000001852 36 1 0.000000139 0.000004938 0.000001904 37 1 0.000000186 0.000001611 0.000000642 38 1 -0.000000768 -0.000001693 -0.000000773 39 1 -0.000004497 -0.000005912 -0.000002825 40 1 -0.000003562 -0.000002546 -0.000001434 41 1 -0.000002318 -0.000002339 -0.000001155 42 1 -0.000000213 0.000001028 0.000000380 43 1 0.000002441 0.000004190 0.000001910 44 1 0.000004212 0.000002404 0.000001444 45 1 0.000003157 0.000000055 0.000000398 46 1 -0.000005131 0.000001787 0.000000084 47 1 -0.000005083 0.000005122 0.000001391 48 1 -0.000004318 0.000003545 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007828 RMS 0.000002834 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 0.000000048 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= -6.91D-11 DEPred=-1.41D-11 R= 4.91D+00 Trust test= 4.91D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.14577094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.077289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902627 8.103299 6.707142 2 9 0 -1.697556 11.031064 3.033305 3 9 0 2.321378 9.169068 -0.073990 4 8 0 1.177219 8.315223 4.492736 5 7 0 1.079580 11.286797 4.980645 6 7 0 2.365580 11.070344 5.324609 7 7 0 2.158139 13.025394 4.211687 8 7 0 -0.480595 7.326329 6.511786 9 7 0 3.577263 4.015127 12.028394 10 6 0 2.968210 12.140247 4.843217 11 6 0 0.976831 12.448662 4.315862 12 6 0 0.046914 10.313866 5.240959 13 6 0 0.063457 9.133618 4.239666 14 6 0 -1.258229 8.319407 4.395993 15 6 0 -1.262753 7.089754 3.487173 16 6 0 -1.428024 7.895502 5.824431 17 6 0 -2.170547 7.374877 8.072382 18 6 0 -0.877247 7.027820 7.795493 19 6 0 2.820840 4.525208 11.312920 20 6 0 0.069067 6.385243 8.712451 21 6 0 -0.209544 6.270297 10.078506 22 6 0 0.686232 5.659419 10.933959 23 6 0 1.889851 5.153185 10.432454 24 6 0 2.181549 5.265146 9.070325 25 6 0 1.275838 5.875767 8.223199 26 6 0 0.192920 9.629568 2.812041 27 6 0 1.221436 9.171285 1.995203 28 6 0 1.317940 9.627567 0.693816 29 6 0 0.424514 10.533169 0.153483 30 6 0 -0.603804 11.000348 0.960227 31 6 0 -0.697591 10.542467 2.259106 32 1 0 4.028974 12.289553 4.958864 33 1 0 0.036869 12.824709 3.947743 34 1 0 0.991238 7.853630 5.328412 35 1 0 -2.085160 8.975310 4.125429 36 1 0 -2.727360 7.232288 8.982128 37 1 0 -1.127898 6.671735 10.482416 38 1 0 0.464219 5.577248 11.987846 39 1 0 3.110970 4.872891 8.683917 40 1 0 1.495141 5.957208 7.169199 41 1 0 1.937583 8.464206 2.381897 42 1 0 0.535069 10.864552 -0.868062 43 1 0 -1.328211 11.713663 0.596302 44 1 0 -0.907551 10.831580 5.209645 45 1 0 0.199239 9.921167 6.243409 46 1 0 -0.412450 6.452177 3.721742 47 1 0 -2.178377 6.518448 3.627684 48 1 0 -1.197894 7.387583 2.442203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849854 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646897 4.215456 4.784678 0.000000 5 N 5.382697 3.401473 5.619269 3.012946 0.000000 6 N 6.202318 4.664835 5.723782 3.113664 1.348688 7 N 7.487701 4.498035 5.767576 4.819431 2.185705 8 N 2.551095 5.225504 7.390480 2.793353 4.523699 9 N 9.328336 12.568163 13.213934 9.002065 10.430070 10 C 7.364638 5.125957 5.781455 4.238077 2.077062 11 C 6.296872 3.287382 5.642193 4.142072 1.342544 12 C 3.966875 2.903667 5.893423 2.414954 1.442483 13 C 3.993451 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789322 2.437372 3.822640 15 C 3.752954 3.991113 5.463646 2.909706 5.033106 16 C 1.731130 4.206517 7.104320 2.955820 4.301272 17 C 1.711847 6.243695 9.474170 4.990556 5.951914 18 C 2.538372 6.275134 8.760417 4.097125 5.467306 19 C 8.171537 11.458364 12.307584 7.973745 9.425964 20 C 3.975418 7.547007 9.488105 4.770620 6.242816 21 C 4.688143 8.632146 10.857330 6.107836 7.267414 22 C 6.059574 9.846692 11.669030 6.984533 8.201466 23 C 6.748998 10.107737 11.256060 6.766578 8.246209 24 C 6.283995 9.205372 9.943775 5.591598 7.362072 25 C 4.971911 7.896402 8.987899 4.458365 6.311254 26 C 5.204202 2.363694 3.615463 2.349699 2.869742 27 C 6.352233 3.613440 2.343382 2.640543 3.661746 28 C 7.503111 4.066477 1.344111 4.021672 4.602909 29 C 7.741097 3.611711 2.347469 4.931021 4.929358 30 C 6.834070 2.344118 3.602760 4.781272 4.368020 31 C 5.531433 1.355745 4.055088 3.669419 3.334538 32 H 8.284219 6.171281 6.163029 4.913764 3.115271 33 H 6.208594 2.657365 5.895510 4.683256 2.125866 34 H 4.138286 4.753232 5.717132 0.972631 3.451867 35 H 2.844978 2.359893 6.090176 3.348693 4.011228 36 H 2.442323 7.133000 10.547709 6.047572 6.851548 37 H 4.410412 8.649712 11.382965 6.625020 7.512739 38 H 6.752957 10.705194 12.721560 8.011338 9.059717 39 H 7.106795 9.642326 9.786804 5.758042 7.679777 40 H 4.915239 7.283060 7.966336 3.581168 5.776416 41 H 6.501202 4.497481 2.583701 2.248554 3.931500 42 H 8.765044 4.498112 2.587686 5.970728 5.889156 43 H 7.270205 2.557605 4.499306 5.745326 5.020173 44 H 3.696802 2.323867 6.411453 3.345486 2.051427 45 H 3.625089 3.890305 6.706613 2.569116 2.057795 46 H 4.223719 4.805378 5.409519 2.567571 5.213881 47 H 3.538270 4.576919 6.401248 3.903426 5.931437 48 H 4.648448 3.724785 4.678696 3.272058 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850541 6.688253 0.000000 9 N 9.807394 12.012483 7.606788 0.000000 10 C 1.318938 1.355924 6.152414 10.863484 0.000000 11 C 2.201353 1.318697 5.760597 11.720491 2.082982 12 C 2.440382 3.587347 3.289171 9.909932 3.468117 13 C 3.198089 4.419773 2.953781 9.960425 4.223941 14 C 4.643487 5.818235 2.463230 10.008114 5.715034 15 C 5.690875 6.889067 3.133053 10.287445 6.726617 16 C 4.972009 6.463537 1.301552 8.865628 6.189307 17 C 6.463991 8.097582 2.300816 7.744370 7.716417 18 C 5.741358 7.617620 1.376351 6.843714 7.045594 19 C 8.882901 11.095939 6.465032 1.159422 9.993378 20 C 6.221062 8.289313 2.455748 5.377766 7.516387 21 C 7.229886 9.255098 3.729633 4.819519 8.483083 22 C 7.972648 10.080329 4.867821 3.501363 9.181813 23 C 7.831293 10.037011 5.070819 2.586418 9.012295 24 C 6.911192 9.155783 4.228665 3.501534 8.108903 25 C 6.047560 8.245475 2.849231 4.820586 7.316565 26 C 3.620675 4.165661 4.409835 11.310035 4.258101 27 C 4.000054 4.543608 5.167233 11.523923 4.469579 28 C 4.962197 4.962518 6.509931 12.848217 5.123913 29 C 5.549490 5.068103 7.178514 13.908207 5.571956 30 C 5.279201 4.722407 6.658334 13.739685 5.397801 31 C 4.365659 4.258250 5.336284 12.502781 4.761158 32 H 2.094545 2.144705 6.883413 10.892585 1.077444 33 H 3.224353 2.147027 6.088865 12.467559 3.140560 34 H 3.498010 5.418106 1.960794 8.143181 4.745410 35 H 5.063229 5.866533 3.314886 10.914363 6.005714 36 H 7.351609 8.954624 3.340567 7.705721 8.582434 37 H 7.625950 9.512575 4.075953 5.620156 8.859080 38 H 8.842397 10.900133 5.825735 3.483232 10.019414 39 H 7.088652 9.347302 4.861775 3.484065 8.221061 40 H 5.504937 7.690625 2.492031 5.631934 6.768316 41 H 3.954073 4.919474 4.919181 10.748849 4.542419 42 H 6.460828 5.753907 8.246985 14.916036 6.337687 43 H 6.034471 5.190981 7.413508 14.629554 6.056194 44 H 3.283840 3.899640 3.763595 10.633575 4.107116 45 H 2.618746 4.195403 2.695809 8.930756 3.814716 46 H 5.622641 7.074967 2.924574 9.531920 6.711238 47 H 6.651831 7.841351 3.442845 10.486464 7.718128 48 H 5.879570 6.795509 4.132769 11.228119 6.760851 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439415 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866886 3.896908 2.549992 1.529058 0.000000 16 C 5.365667 2.892122 2.503784 1.499654 2.477765 17 C 7.054129 4.644540 4.772176 3.903883 4.682897 18 C 6.703057 4.263546 4.238304 3.656494 4.325976 19 C 10.730346 8.835833 8.880965 8.881365 9.192113 20 C 7.544474 5.242693 5.249705 4.912689 5.438162 21 C 8.531574 6.310158 6.508855 6.131032 6.725060 22 C 9.485646 7.381250 7.567791 7.321302 7.829369 23 C 9.564010 7.548554 7.584866 7.508277 7.869316 24 C 8.698228 6.686575 6.541151 6.558198 6.809111 25 C 7.652427 5.486414 5.286965 5.200036 5.508915 26 C 3.289876 2.527691 1.516852 2.516199 3.004237 27 C 4.023244 3.635921 2.525856 3.555028 3.567904 28 C 4.603711 4.771061 3.793516 4.696173 4.572014 29 C 4.615146 5.106181 4.334281 5.072598 5.081089 30 C 3.981997 4.383988 3.832053 4.406836 4.702384 31 C 3.266116 3.081881 2.546894 3.134102 3.707936 32 H 3.123194 4.454179 5.118837 6.635766 7.563475 33 H 1.077242 2.824330 3.702712 4.709135 5.898377 34 H 4.705293 2.636694 1.919509 2.479204 3.009010 35 H 4.634245 2.753521 2.157468 1.089601 2.153845 36 H 7.918689 5.584718 5.821913 4.936883 5.688578 37 H 8.707994 6.489852 6.815580 6.306850 7.009019 38 H 10.312053 8.254101 8.534792 8.253635 8.805200 39 H 9.001487 7.130682 6.869680 7.025288 7.144934 40 H 7.109793 4.979553 4.552084 4.566367 4.737716 41 H 4.532015 3.894882 2.722456 3.780312 3.654162 42 H 5.438532 6.153185 5.413634 6.115877 6.037329 43 H 4.437180 5.042146 4.676266 5.095441 5.453619 44 H 2.639071 1.086283 2.183298 2.663835 4.134530 45 H 3.272357 1.087347 2.157234 2.846541 4.213212 46 H 6.183924 4.175126 2.772159 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818466 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496361 3.708415 1.398908 22 C 5.964681 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257944 6.734673 27 C 4.828069 7.187819 6.530105 10.533944 7.362839 28 C 6.071539 8.466841 7.874728 11.876790 8.739042 29 C 6.522947 8.911684 8.507783 12.898489 9.517750 30 C 5.829227 8.135200 7.910538 12.682030 9.047039 31 C 4.500167 6.782139 6.560229 11.426212 7.714658 32 H 7.059442 8.501887 7.733259 10.105378 8.039350 33 H 5.474026 7.182340 7.017458 11.440195 8.010631 34 H 2.469943 4.213723 3.203074 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598743 2.934317 37 H 4.825402 2.718417 2.721981 4.570542 2.155825 38 H 6.851465 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876082 4.619404 2.667717 3.397234 40 H 3.756365 4.032716 2.677065 4.580232 2.144417 41 H 4.847863 7.102464 6.268452 9.800971 6.920213 42 H 7.580136 9.971446 9.579788 13.920789 10.586198 43 H 6.474693 8.684836 8.601677 13.554867 9.808992 44 H 3.044571 4.662534 4.599579 9.535261 5.743984 45 H 2.631891 3.929965 3.455321 7.854242 4.314612 46 H 2.745156 4.782296 4.140393 8.473096 5.014331 47 H 2.699075 4.526463 4.395797 9.382325 5.560899 48 H 3.427887 5.713592 5.374938 10.150520 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053783 8.999349 7.884728 6.674156 27 C 8.706505 9.618784 9.369051 8.138617 7.046370 28 C 10.083495 11.000262 10.732578 9.483799 8.412454 29 C 10.820360 11.833875 11.693959 10.504728 9.356092 30 C 10.279681 11.387055 11.407485 10.316221 9.085436 31 C 8.923713 10.050482 10.126344 9.084727 7.825785 32 H 8.967007 9.530705 9.244662 8.346219 7.705342 33 H 8.978157 10.028472 10.214563 9.380165 8.252416 34 H 5.149001 6.027416 5.843899 4.703084 3.517489 35 H 6.802512 8.064231 8.377823 7.511466 6.139641 36 H 2.909788 4.235112 5.267329 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286205 9.086830 8.704976 7.418125 6.423296 42 H 11.894914 12.899766 12.734081 11.525441 10.396525 43 H 10.990625 12.148209 12.253394 11.212085 9.951465 44 H 6.708079 7.877764 8.206544 7.445306 6.197481 45 H 5.310737 6.356171 6.568098 5.796511 4.630756 46 H 6.362602 7.338368 7.212602 6.061783 4.842074 47 H 6.749147 7.894654 8.044831 7.085341 5.784755 48 H 7.780636 8.868281 8.852730 7.736755 6.467214 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138062 5.137037 5.711962 6.258491 6.254100 33 H 3.394569 4.308494 4.738239 4.449476 3.558652 34 H 3.181728 3.591586 4.973235 5.854998 5.614893 35 H 2.709740 3.938254 4.876730 4.949924 4.039022 36 H 7.234982 8.256502 9.528795 9.938567 9.113653 37 H 8.326343 9.154229 10.513599 11.135866 10.472996 38 H 10.034456 10.646285 12.028675 12.830233 12.335277 39 H 8.100613 8.172235 9.469088 10.584144 10.535685 40 H 5.845241 6.097167 7.445369 8.444285 8.269835 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197833 5.176405 5.237196 4.263601 45 H 3.443742 4.433336 5.668834 6.124745 5.451745 46 H 3.360036 3.611657 4.716533 5.485205 5.324326 47 H 3.995922 4.610994 5.522539 5.912961 5.448123 48 H 2.664140 3.038842 3.795235 4.214873 3.949844 31 32 33 34 35 31 C 0.000000 32 H 5.716766 0.000000 33 H 2.932500 4.152789 0.000000 34 H 4.416178 5.389046 5.246779 0.000000 35 H 2.804370 7.004388 4.399142 3.488489 0.000000 36 H 7.763780 9.349365 8.016307 5.250112 5.199815 37 H 9.098932 9.416094 9.050841 5.696611 6.828916 38 H 10.984152 10.352250 10.832893 7.057459 8.936653 39 H 9.376963 8.350187 9.752582 4.963617 8.038000 40 H 7.066944 7.169692 7.724436 2.690508 5.584984 41 H 3.358331 5.064381 5.007851 3.154414 4.414022 42 H 3.376739 6.941978 5.223256 6.904349 5.947251 43 H 2.129389 6.932750 3.785502 6.532424 4.530594 44 H 2.972095 5.153431 2.541041 3.533792 2.451128 45 H 4.130980 4.682539 3.704997 2.395661 3.255605 46 H 4.353285 7.438526 6.392350 2.552607 3.054035 47 H 4.500941 8.579563 6.691688 3.836880 2.508508 48 H 3.199550 7.594935 5.775260 3.652356 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175718 8.844690 10.138027 7.347779 5.422090 42 H 10.993773 12.213867 13.900898 11.566140 9.465798 43 H 9.610537 11.099388 13.062759 11.485296 9.182106 44 H 5.522521 6.719746 8.685261 7.982798 5.776875 45 H 4.826556 5.503570 7.206830 6.318177 4.271935 46 H 5.799918 6.801970 8.358381 6.287433 3.971003 47 H 5.429643 6.936451 8.818247 7.500036 5.133425 48 H 6.718185 8.072321 9.856939 7.990556 5.625203 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246660 4.715714 0.000000 45 H 4.478376 7.181628 6.118494 1.767061 0.000000 46 H 3.371364 6.436859 6.187910 4.651683 4.332074 47 H 4.720073 6.816388 6.074728 4.766625 4.906483 48 H 3.315715 5.103952 4.705242 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6627272659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228747931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000030 0.000008 -0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2788 849. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000095 0.000005805 0.000002212 2 9 0.000002929 0.000004379 0.000002016 3 9 -0.000002774 -0.000002494 -0.000001347 4 8 -0.000001168 -0.000001303 -0.000000580 5 7 0.000005088 -0.000001013 -0.000000061 6 7 0.000004791 -0.000003904 -0.000000933 7 7 0.000007184 -0.000003122 -0.000000266 8 7 -0.000001575 0.000001316 0.000000370 9 7 -0.000003728 -0.000007470 -0.000003402 10 6 0.000006367 -0.000005024 -0.000001030 11 6 0.000006384 -0.000000825 0.000000400 12 6 0.000003123 0.000000443 0.000000572 13 6 0.000000426 0.000000735 0.000000257 14 6 -0.000001209 0.000003249 0.000001185 15 6 -0.000004127 0.000003456 0.000000898 16 6 -0.000000894 0.000003101 0.000001137 17 6 -0.000000266 0.000004068 0.000001518 18 6 -0.000001034 0.000001740 0.000000523 19 6 -0.000003104 -0.000006057 -0.000002584 20 6 -0.000001649 -0.000000212 -0.000000245 21 6 -0.000000867 -0.000000014 -0.000000132 22 6 -0.000001414 -0.000001840 -0.000000924 23 6 -0.000002746 -0.000003979 -0.000001921 24 6 -0.000003498 -0.000004249 -0.000002115 25 6 -0.000002892 -0.000002395 -0.000001276 26 6 0.000000172 0.000000913 0.000000320 27 6 -0.000001276 -0.000000905 -0.000000498 28 6 -0.000001419 -0.000000822 -0.000000316 29 6 -0.000000091 0.000001059 0.000000299 30 6 0.000001387 0.000002766 0.000001206 31 6 0.000001434 0.000002638 0.000001250 32 1 0.000006744 -0.000006769 -0.000001859 33 1 0.000007011 0.000000851 0.000001218 34 1 -0.000001312 -0.000001184 -0.000000635 35 1 -0.000000161 0.000004824 0.000001863 36 1 0.000000147 0.000004959 0.000001973 37 1 0.000000180 0.000001630 0.000000662 38 1 -0.000000775 -0.000001695 -0.000000717 39 1 -0.000004479 -0.000005910 -0.000002830 40 1 -0.000003555 -0.000002557 -0.000001389 41 1 -0.000002382 -0.000002279 -0.000001211 42 1 -0.000000220 0.000001038 0.000000368 43 1 0.000002428 0.000004196 0.000001926 44 1 0.000004053 0.000002344 0.000001378 45 1 0.000003213 0.000000110 0.000000426 46 1 -0.000005145 0.000001781 0.000000080 47 1 -0.000005079 0.000005090 0.000001362 48 1 -0.000004317 0.000003529 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007470 RMS 0.000002834 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 0.000000056 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= 1.64D-11 DEPred=-2.08D-11 R=-7.88D-01 Trust test=-7.88D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.41764157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.494369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902633 8.103277 6.707127 2 9 0 -1.697536 11.031074 3.033333 3 9 0 2.321371 9.169086 -0.074003 4 8 0 1.177220 8.315189 4.492718 5 7 0 1.079590 11.286779 4.980639 6 7 0 2.365608 11.070311 5.324529 7 7 0 2.158108 13.025408 4.211698 8 7 0 -0.480596 7.326318 6.511782 9 7 0 3.577258 4.015169 12.028426 10 6 0 2.968212 12.140236 4.843149 11 6 0 0.976806 12.448671 4.315909 12 6 0 0.046938 10.313836 5.240966 13 6 0 0.063466 9.133598 4.239661 14 6 0 -1.258226 8.319397 4.395986 15 6 0 -1.262761 7.089748 3.487161 16 6 0 -1.428025 7.895487 5.824423 17 6 0 -2.170555 7.374859 8.072370 18 6 0 -0.877251 7.027808 7.795487 19 6 0 2.820835 4.525239 11.312945 20 6 0 0.069062 6.385241 8.712452 21 6 0 -0.209554 6.270303 10.078507 22 6 0 0.686223 5.659437 10.933967 23 6 0 1.889846 5.153205 10.432470 24 6 0 2.181548 5.265157 9.070342 25 6 0 1.275837 5.875768 8.223208 26 6 0 0.192927 9.629564 2.812041 27 6 0 1.221436 9.171283 1.995194 28 6 0 1.317940 9.627583 0.693813 29 6 0 0.424519 10.533201 0.153495 30 6 0 -0.603791 11.000378 0.960250 31 6 0 -0.697578 10.542479 2.259123 32 1 0 4.028982 12.289538 4.958748 33 1 0 0.036826 12.824732 3.947852 34 1 0 0.991243 7.853599 5.328396 35 1 0 -2.085154 8.975307 4.125426 36 1 0 -2.727370 7.232269 8.982115 37 1 0 -1.127911 6.671740 10.482411 38 1 0 0.464206 5.577272 11.987854 39 1 0 3.110973 4.872904 8.683940 40 1 0 1.495145 5.957203 7.169209 41 1 0 1.937578 8.464193 2.381875 42 1 0 0.535074 10.864597 -0.868045 43 1 0 -1.328193 11.713704 0.596338 44 1 0 -0.907531 10.831544 5.209676 45 1 0 0.199285 9.921128 6.243410 46 1 0 -0.412467 6.452160 3.721729 47 1 0 -2.178393 6.518451 3.627665 48 1 0 -1.197896 7.387581 2.442192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849847 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646904 4.215455 4.784680 0.000000 5 N 5.382708 3.401444 5.619257 3.012963 0.000000 6 N 6.202357 4.664789 5.723702 3.113659 1.348688 7 N 7.487699 4.497989 5.767592 4.819469 2.185704 8 N 2.551095 5.225492 7.390493 2.793357 4.523696 9 N 9.328335 12.568137 13.213966 9.002069 10.430051 10 C 7.364663 5.125903 5.781395 4.238094 2.077062 11 C 6.296857 3.287353 5.642239 4.142113 1.342544 12 C 3.966884 2.903664 5.893420 2.414955 1.442483 13 C 3.993456 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789326 2.437371 3.822638 15 C 3.752946 3.991120 5.463657 2.909701 5.033106 16 C 1.731130 4.206510 7.104327 2.955823 4.301275 17 C 1.711847 6.243681 9.474178 4.990564 5.951921 18 C 2.538372 6.275119 8.760430 4.097132 5.467305 19 C 8.171536 11.458340 12.307614 7.973750 9.425946 20 C 3.975418 7.546988 9.488123 4.770625 6.242809 21 C 4.688141 8.632121 10.857347 6.107842 7.267405 22 C 6.059572 9.846665 11.669052 6.984539 8.201453 23 C 6.748997 10.107714 11.256087 6.766582 8.246193 24 C 6.283996 9.205355 9.943805 5.591601 7.362058 25 C 4.971912 7.896387 8.987925 4.458369 6.311244 26 C 5.204203 2.363694 3.615463 2.349700 2.869730 27 C 6.352236 3.613441 2.343382 2.640545 3.661738 28 C 7.503112 4.066477 1.344111 4.021674 4.602893 29 C 7.741095 3.611712 2.347469 4.931023 4.929332 30 C 6.834066 2.344119 3.602760 4.781272 4.367989 31 C 5.531430 1.355745 4.055088 3.669419 3.334510 32 H 8.284255 6.171221 6.162933 4.913774 3.115271 33 H 6.208554 2.657361 5.895610 4.683306 2.125866 34 H 4.138298 4.753230 5.717138 0.972631 3.451878 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132986 10.547717 6.047581 6.851555 37 H 4.410408 8.649683 11.382977 6.625027 7.512731 38 H 6.752954 10.705164 12.721580 8.011345 9.059703 39 H 7.106797 9.642312 9.786839 5.758044 7.679762 40 H 4.915242 7.283052 7.966365 3.581170 5.776409 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765042 4.498112 2.587686 5.970730 5.889129 43 H 7.270199 2.557605 4.499306 5.745327 5.020138 44 H 3.696787 2.323874 6.411462 3.345484 2.051426 45 H 3.625122 3.890309 6.706603 2.569109 2.057797 46 H 4.223709 4.805387 5.409542 2.567568 5.213888 47 H 3.538260 4.576922 6.401257 3.903424 5.931436 48 H 4.648443 3.724799 4.678700 3.272047 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850560 6.688256 0.000000 9 N 9.807414 12.012478 7.606790 0.000000 10 C 1.318938 1.355924 6.152432 10.863510 0.000000 11 C 2.201354 1.318696 5.760588 11.720462 2.082982 12 C 2.440383 3.587346 3.289153 9.909893 3.468117 13 C 3.198070 4.419784 2.953777 9.960418 4.223934 14 C 4.643479 5.818234 2.463231 10.008118 5.715029 15 C 5.690858 6.889076 3.133062 10.287470 6.726609 16 C 4.972027 6.463538 1.301551 8.865629 6.189321 17 C 6.464037 8.097581 2.300816 7.744369 7.716451 18 C 5.741394 7.617621 1.376351 6.843714 7.045623 19 C 8.882924 11.095936 6.465034 1.159422 9.993405 20 C 6.221095 8.289313 2.455748 5.377766 7.516418 21 C 7.229927 9.255091 3.729633 4.819519 8.483117 22 C 7.972685 10.080322 4.867821 3.501363 9.181846 23 C 7.831320 10.037009 5.070820 2.586419 9.012324 24 C 6.911209 9.155788 4.228667 3.501534 8.108927 25 C 6.047580 8.245482 2.849234 4.820586 7.316590 26 C 3.620620 4.165661 4.409836 11.310034 4.258061 27 C 3.999989 4.543625 5.167241 11.523939 4.469537 28 C 4.962117 4.962522 6.509939 12.848236 5.123848 29 C 5.549405 5.068080 7.178519 13.908216 5.571875 30 C 5.279123 4.722367 6.658332 13.739681 5.397721 31 C 4.365596 4.258219 5.336280 12.502771 4.761096 32 H 2.094546 2.144705 6.883441 10.892639 1.077444 33 H 3.224353 2.147026 6.088843 12.467507 3.140560 34 H 3.498018 5.418136 1.960800 8.143183 4.745432 35 H 5.063217 5.866517 3.314885 10.914362 6.005698 36 H 7.351662 8.954621 3.340567 7.705718 8.582473 37 H 7.625998 9.512563 4.075952 5.620156 8.859116 38 H 8.842438 10.900121 5.825735 3.483232 10.019448 39 H 7.088658 9.347311 4.861778 3.484066 8.221080 40 H 5.504946 7.690638 2.492035 5.631934 6.768336 41 H 3.954020 4.919510 4.919193 10.748875 4.542397 42 H 6.460738 5.753880 8.246990 14.916049 6.337598 43 H 6.034394 5.190924 7.413505 14.629543 6.056107 44 H 3.283845 3.899633 3.763557 10.633516 4.107116 45 H 2.618762 4.195401 2.695794 8.930704 3.814724 46 H 5.622632 7.074993 2.924584 9.531948 6.711243 47 H 6.651821 7.841353 3.442861 10.486502 7.718122 48 H 5.879534 6.795514 4.132775 11.228141 6.760827 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439434 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866902 3.896907 2.549992 1.529058 0.000000 16 C 5.365660 2.892119 2.503785 1.499654 2.477765 17 C 7.054109 4.644536 4.772177 3.903882 4.682897 18 C 6.703040 4.263530 4.238302 3.656494 4.325983 19 C 10.730318 8.835796 8.880958 8.881368 9.192136 20 C 7.544453 5.242668 5.249701 4.912691 5.438175 21 C 8.531542 6.310131 6.508850 6.131031 6.725071 22 C 9.485612 7.381218 7.567785 7.321302 7.829384 23 C 9.563984 7.548519 7.584859 7.508280 7.869336 24 C 8.698212 6.686541 6.541145 6.558203 6.809134 25 C 7.652415 5.486384 5.286960 5.200041 5.508935 26 C 3.289901 2.527690 1.516852 2.516200 3.004243 27 C 4.023286 3.635919 2.525856 3.555030 3.567911 28 C 4.603747 4.771057 3.793516 4.696176 4.572025 29 C 4.615163 5.106177 4.334281 5.072602 5.081103 30 C 3.981995 4.383984 3.832053 4.406838 4.702398 31 C 3.266113 3.081877 2.546893 3.134104 3.707946 32 H 3.123195 4.454180 5.118824 6.635759 7.563460 33 H 1.077242 2.824330 3.702746 4.709143 5.898407 34 H 4.705318 2.636688 1.919508 2.479207 3.009011 35 H 4.634235 2.753525 2.157469 1.089601 2.153844 36 H 7.918664 5.584715 5.821915 4.936883 5.688577 37 H 8.707956 6.489829 6.815574 6.306847 7.009025 38 H 10.312013 8.254069 8.534785 8.253635 8.805214 39 H 9.001478 7.130647 6.869675 7.025295 7.144961 40 H 7.109792 4.979526 4.552081 4.566375 4.737740 41 H 4.532067 3.894882 2.722456 3.780314 3.654166 42 H 5.438547 6.153180 5.413634 6.115881 6.037344 43 H 4.437162 5.042141 4.676266 5.095443 5.453633 44 H 2.639061 1.086283 2.183297 2.663826 4.134524 45 H 3.272349 1.087347 2.157234 2.846552 4.213218 46 H 6.183953 4.175126 2.772162 2.157894 1.088367 47 H 6.752515 4.686126 3.498495 2.163429 1.088348 48 H 5.818485 4.236238 2.805442 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195447 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191995 5.722687 10.257943 6.734673 27 C 4.828074 7.187824 6.530113 10.533959 7.362849 28 C 6.071543 8.466845 7.874736 11.876808 8.739053 29 C 6.522950 8.911684 8.507786 12.898498 9.517755 30 C 5.829227 8.135194 7.910534 12.682026 9.047035 31 C 4.500165 6.782133 6.560223 11.426203 7.714650 32 H 7.059462 8.501939 7.733305 10.105433 8.039401 33 H 5.474008 7.182290 7.017418 11.440143 8.010586 34 H 2.469950 4.213734 3.203083 7.088033 3.802411 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718414 2.721980 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756370 4.032717 2.677066 4.580232 2.144417 41 H 4.847870 7.102475 6.268466 9.800996 6.920231 42 H 7.580139 9.971446 9.579791 13.920801 10.586204 43 H 6.474691 8.684827 8.601669 13.554856 9.808983 44 H 3.044546 4.662501 4.599537 9.535203 5.743934 45 H 2.631903 3.929978 3.455312 7.854192 4.314583 46 H 2.745154 4.782293 4.140399 8.473124 5.014346 47 H 2.699078 4.526466 4.395811 9.382361 5.560922 48 H 3.427888 5.713592 5.374944 10.150540 6.475031 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999348 7.884731 6.674159 27 C 8.706513 9.618794 9.369064 8.138633 7.046385 28 C 10.083503 11.000273 10.732594 9.483818 8.412471 29 C 10.820360 11.833877 11.693967 10.504740 9.356104 30 C 10.279671 11.387046 11.407480 10.316222 9.085438 31 C 8.923700 10.050469 10.126334 9.084723 7.825782 32 H 8.967067 9.530767 9.244716 8.346264 7.705384 33 H 8.978093 10.028408 10.214513 9.380133 8.252388 34 H 5.149009 6.027422 5.843902 4.703086 3.517491 35 H 6.802506 8.064227 8.377822 7.511468 6.139643 36 H 2.909786 4.235109 5.267326 5.289120 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286222 9.086849 8.704999 7.418149 6.423318 42 H 11.894915 12.899769 12.734090 11.525456 10.396539 43 H 10.990609 12.148193 12.253384 11.212082 9.951463 44 H 6.708025 7.877706 8.206487 7.445254 6.197434 45 H 5.310711 6.356135 6.568053 5.796462 4.630713 46 H 6.362615 7.338386 7.212626 6.061810 4.842097 47 H 6.749167 7.894680 8.044864 7.085376 5.784787 48 H 7.780645 8.868294 8.852747 7.736775 6.467231 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138008 5.136972 5.711867 6.258380 6.253999 33 H 3.394633 4.308580 4.738332 4.449558 3.558711 34 H 3.181729 3.591590 4.973239 5.855001 5.614895 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234982 8.256508 9.528799 9.938565 9.113646 37 H 8.326338 9.154234 10.513603 11.135861 10.472982 38 H 10.034451 10.646294 12.028684 12.830232 12.335264 39 H 8.100617 8.172254 9.469111 10.584162 10.535691 40 H 5.845247 6.097185 7.445391 8.444301 8.269843 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899037 4.197841 5.176415 5.237207 4.263612 45 H 3.443739 4.433328 5.668825 6.124738 5.451741 46 H 3.360049 3.611675 4.716555 5.485229 5.324346 47 H 3.995925 4.611000 5.522547 5.912971 5.448132 48 H 2.664144 3.038843 3.795242 4.214888 3.949862 31 32 33 34 35 31 C 0.000000 32 H 5.716691 0.000000 33 H 2.932547 4.152789 0.000000 34 H 4.416178 5.389068 5.246806 0.000000 35 H 2.804369 7.004370 4.399136 3.488493 0.000000 36 H 7.763773 9.349425 8.016247 5.250124 5.199813 37 H 9.098916 9.416158 9.050766 5.696620 6.828908 38 H 10.984136 10.352317 10.832818 7.057465 8.936647 39 H 9.376962 8.350224 9.752562 4.963615 8.038003 40 H 7.066947 7.169723 7.724428 2.690507 5.584989 41 H 3.358331 5.064337 5.007938 3.154419 4.414021 42 H 3.376739 6.941856 5.223337 6.904352 5.947249 43 H 2.129389 6.932643 3.785539 6.532424 4.530593 44 H 2.972105 5.153433 2.541025 3.533779 2.451124 45 H 4.130978 4.682552 3.704982 2.395647 3.255625 46 H 4.353300 7.438526 6.392392 2.552609 3.054035 47 H 4.500947 8.579552 6.691703 3.836886 2.508506 48 H 3.199564 7.594898 5.775306 3.652352 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263482 0.000000 38 H 4.686112 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175730 8.844704 10.138046 7.347805 5.422113 42 H 10.993771 12.213862 13.900898 11.566160 9.465818 43 H 9.610526 11.099367 13.062739 11.485297 9.182112 44 H 5.522490 6.719692 8.685202 7.982749 5.776835 45 H 4.826571 5.503554 7.206796 6.318123 4.271892 46 H 5.799915 6.801977 8.358398 6.287465 3.971030 47 H 5.429645 6.936465 8.818271 7.500076 5.133460 48 H 6.718185 8.072326 9.856951 7.990580 5.625223 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657839 6.246671 4.715724 0.000000 45 H 4.478367 7.181621 6.118491 1.767061 0.000000 46 H 3.371379 6.436883 6.187930 4.651676 4.332073 47 H 4.720076 6.816400 6.074738 4.766615 4.906494 48 H 3.315709 5.103969 4.705262 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389045 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6634534226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6236009325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000035 -0.000008 0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2006 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000134 0.000005755 0.000002306 2 9 0.000002929 0.000004297 0.000002053 3 9 -0.000002843 -0.000002481 -0.000001251 4 8 -0.000001006 -0.000001426 -0.000000761 5 7 0.000004534 -0.000001603 0.000000213 6 7 0.000004494 -0.000003612 -0.000000889 7 7 0.000007904 -0.000003142 -0.000000386 8 7 -0.000001379 0.000001277 0.000000281 9 7 -0.000003608 -0.000007585 -0.000003320 10 6 0.000006284 -0.000004512 -0.000001195 11 6 0.000006639 -0.000001110 0.000000429 12 6 0.000003250 0.000000747 0.000000643 13 6 0.000000074 0.000000830 0.000000427 14 6 -0.000001104 0.000003176 0.000001023 15 6 -0.000004102 0.000003399 0.000000778 16 6 -0.000000903 0.000003341 0.000001143 17 6 -0.000000232 0.000004148 0.000001614 18 6 -0.000001175 0.000001749 0.000000573 19 6 -0.000003328 -0.000005865 -0.000002774 20 6 -0.000001626 -0.000000244 -0.000000327 21 6 -0.000000854 -0.000000002 -0.000000087 22 6 -0.000001370 -0.000001905 -0.000000849 23 6 -0.000002661 -0.000004043 -0.000001843 24 6 -0.000003445 -0.000004264 -0.000002037 25 6 -0.000003020 -0.000002348 -0.000001270 26 6 0.000000103 0.000000794 0.000000394 27 6 -0.000001337 -0.000000869 -0.000000497 28 6 -0.000001383 -0.000000722 -0.000000633 29 6 -0.000000095 0.000000957 0.000000467 30 6 0.000001352 0.000002741 0.000001258 31 6 0.000001483 0.000002641 0.000001152 32 1 0.000006613 -0.000006831 -0.000001830 33 1 0.000006887 0.000000939 0.000001121 34 1 -0.000001392 -0.000001211 -0.000000618 35 1 -0.000000085 0.000004824 0.000001853 36 1 0.000000134 0.000004931 0.000001895 37 1 0.000000185 0.000001605 0.000000639 38 1 -0.000000766 -0.000001696 -0.000000783 39 1 -0.000004495 -0.000005916 -0.000002824 40 1 -0.000003564 -0.000002547 -0.000001436 41 1 -0.000002301 -0.000002357 -0.000001138 42 1 -0.000000211 0.000001025 0.000000387 43 1 0.000002443 0.000004189 0.000001908 44 1 0.000004228 0.000002421 0.000001455 45 1 0.000003150 0.000000045 0.000000388 46 1 -0.000005129 0.000001788 0.000000084 47 1 -0.000005084 0.000005128 0.000001396 48 1 -0.000004317 0.000003545 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007904 RMS 0.000002835 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 0.000000064 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 DE= -3.64D-11 DEPred=-2.49D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-7.18800934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221179D-03 Quartic linear search produced a step of -0.19035. Iteration 1 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 0.00000 0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 -0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 -0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 -0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 -0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 -0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 -0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 -0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 -0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 -0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 -0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 -0.00000 0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 -0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 -0.00000 0.00000 0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 0.00000 -0.00000 0.00000 0.00000 1.89601 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 0.00000 -0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 0.00000 1.92781 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 -0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 -0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 -0.00000 0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 -0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 -0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 -0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 -0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 -0.00000 -0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 -0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 0.00000 2.08993 A55 2.09981 0.00000 -0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 -0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 -0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 -0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 -0.00000 -0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 0.00000 2.09267 A66 2.10371 0.00000 -0.00000 0.00000 0.00000 2.10371 A67 2.13465 -0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 -0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 -0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 -0.00000 -0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 -0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 -0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 -0.00000 -0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 -0.00000 -0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 -0.00000 0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 -0.00000 0.00000 0.00000 2.05770 A83 2.15150 0.00000 0.00000 -0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 0.00000 0.00000 -0.00000 0.00000 1.24438 D6 -0.85039 -0.00000 0.00000 -0.00000 0.00000 -0.85039 D7 -2.93370 0.00000 0.00000 -0.00000 0.00000 -2.93370 D8 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 -0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 -0.00000 0.00000 0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000010 0.000004 NO Predicted change in Energy=-7.990901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902632 8.103283 6.707133 2 9 0 -1.697539 11.031070 3.033325 3 9 0 2.321378 9.169078 -0.073995 4 8 0 1.177220 8.315197 4.492726 5 7 0 1.079586 11.286789 4.980635 6 7 0 2.365602 11.070326 5.324532 7 7 0 2.158106 13.025414 4.211686 8 7 0 -0.480595 7.326325 6.511787 9 7 0 3.577256 4.015146 12.028414 10 6 0 2.968208 12.140247 4.843148 11 6 0 0.976804 12.448676 4.315896 12 6 0 0.046934 10.313847 5.240964 13 6 0 0.063466 9.133605 4.239665 14 6 0 -1.258226 8.319402 4.395991 15 6 0 -1.262760 7.089752 3.487168 16 6 0 -1.428024 7.895494 5.824428 17 6 0 -2.170554 7.374863 8.072375 18 6 0 -0.877250 7.027813 7.795491 19 6 0 2.820834 4.525222 11.312936 20 6 0 0.069063 6.385241 8.712453 21 6 0 -0.209553 6.270296 10.078508 22 6 0 0.686223 5.659424 10.933965 23 6 0 1.889845 5.153194 10.432466 24 6 0 2.181547 5.265153 9.070337 25 6 0 1.275837 5.875768 8.223206 26 6 0 0.192928 9.629564 2.812044 27 6 0 1.221440 9.171282 1.995200 28 6 0 1.317945 9.627575 0.693817 29 6 0 0.424523 10.533188 0.153494 30 6 0 -0.603790 11.000366 0.960244 31 6 0 -0.697578 10.542474 2.259119 32 1 0 4.028977 12.289551 4.958751 33 1 0 0.036826 12.824733 3.947831 34 1 0 0.991242 7.853610 5.328405 35 1 0 -2.085154 8.975312 4.125430 36 1 0 -2.727370 7.232270 8.982119 37 1 0 -1.127910 6.671732 10.482414 38 1 0 0.464207 5.577255 11.987852 39 1 0 3.110972 4.872900 8.683934 40 1 0 1.495144 5.957208 7.169208 41 1 0 1.937583 8.464196 2.381886 42 1 0 0.535078 10.864580 -0.868048 43 1 0 -1.328194 11.713689 0.596327 44 1 0 -0.907535 10.831555 5.209670 45 1 0 0.199279 9.921145 6.243410 46 1 0 -0.412465 6.452164 3.721739 47 1 0 -2.178391 6.518455 3.627673 48 1 0 -1.197893 7.387583 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626118 5.410559 0.000000 4 O 4.646902 4.215455 4.784679 0.000000 5 N 5.382710 3.401446 5.619256 3.012963 0.000000 6 N 6.202356 4.664792 5.723705 3.113662 1.348688 7 N 7.487703 4.497993 5.767586 4.819467 2.185705 8 N 2.551095 5.225493 7.390488 2.793354 4.523700 9 N 9.328336 12.568145 13.213953 9.002067 10.430069 10 C 7.364665 5.125908 5.781395 4.238094 2.077062 11 C 6.296863 3.287355 5.642232 4.142111 1.342544 12 C 3.966886 2.903664 5.893419 2.414956 1.442483 13 C 3.993457 2.856005 4.868993 1.405091 2.493540 14 C 2.844672 3.066431 5.789326 2.437371 3.822638 15 C 3.752946 3.991115 5.463655 2.909702 5.033106 16 C 1.731130 4.206510 7.104325 2.955821 4.301276 17 C 1.711847 6.243686 9.474176 4.990562 5.951927 18 C 2.538372 6.275123 8.760426 4.097129 5.467313 19 C 8.171536 11.458347 12.307602 7.973748 9.425963 20 C 3.975418 7.546993 9.488116 4.770623 6.242820 21 C 4.688143 8.632130 10.857342 6.107841 7.267419 22 C 6.059573 9.846675 11.669044 6.984538 8.201470 23 C 6.748997 10.107721 11.256077 6.766580 8.246209 24 C 6.283995 9.205359 9.943792 5.591598 7.362071 25 C 4.971911 7.896389 8.987914 4.458365 6.311254 26 C 5.204205 2.363694 3.615463 2.349699 2.869730 27 C 6.352236 3.613440 2.343382 2.640544 3.661737 28 C 7.503113 4.066477 1.344111 4.021673 4.602892 29 C 7.741097 3.611712 2.347469 4.931022 4.929332 30 C 6.834069 2.344119 3.602761 4.781272 4.367990 31 C 5.531433 1.355745 4.055088 3.669419 3.334512 32 H 8.284255 6.171226 6.162936 4.913775 3.115272 33 H 6.208563 2.657362 5.895599 4.683303 2.125866 34 H 4.138294 4.753229 5.717136 0.972631 3.451879 35 H 2.844978 2.359890 6.090176 3.348693 4.011220 36 H 2.442323 7.132993 10.547715 6.047579 6.851563 37 H 4.410411 8.649695 11.382974 6.625026 7.512746 38 H 6.752956 10.705176 12.721574 8.011344 9.059722 39 H 7.106796 9.642313 9.786824 5.758040 7.679773 40 H 4.915240 7.283051 7.966352 3.581165 5.776415 41 H 6.501208 4.497480 2.583701 2.248555 3.931500 42 H 8.765043 4.498112 2.587686 5.970729 5.889130 43 H 7.270202 2.557605 4.499306 5.745326 5.020140 44 H 3.696792 2.323874 6.411461 3.345485 2.051426 45 H 3.625122 3.890308 6.706603 2.569111 2.057797 46 H 4.223707 4.805383 5.409539 2.567570 5.213889 47 H 3.538259 4.576916 6.401256 3.903425 5.931436 48 H 4.648444 3.724792 4.678699 3.272047 5.180191 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850562 6.688260 0.000000 9 N 9.807431 12.012500 7.606789 0.000000 10 C 1.318938 1.355924 6.152434 10.863529 0.000000 11 C 2.201353 1.318697 5.760593 11.720483 2.082982 12 C 2.440383 3.587347 3.289159 9.909909 3.468117 13 C 3.198071 4.419783 2.953777 9.960420 4.223934 14 C 4.643480 5.818234 2.463230 10.008117 5.715029 15 C 5.690860 6.889074 3.133060 10.287460 6.726609 16 C 4.972027 6.463540 1.301552 8.865629 6.189321 17 C 6.464039 8.097589 2.300816 7.744370 7.716455 18 C 5.741398 7.617629 1.376351 6.843714 7.045628 19 C 8.882939 11.095956 6.465033 1.159422 9.993423 20 C 6.221103 8.289325 2.455748 5.377766 7.516427 21 C 7.229937 9.255108 3.729633 4.819519 8.483130 22 C 7.972698 10.080342 4.867821 3.501363 9.181861 23 C 7.831333 10.037027 5.070819 2.586418 9.012339 24 C 6.911220 9.155801 4.228666 3.501534 8.108939 25 C 6.047589 8.245491 2.849233 4.820586 7.316598 26 C 3.620623 4.165660 4.409835 11.310033 4.258063 27 C 3.999991 4.543620 5.167238 11.523932 4.469537 28 C 4.962121 4.962517 6.509936 12.848227 5.123850 29 C 5.549410 5.068079 7.178516 13.908211 5.571879 30 C 5.279128 4.722368 6.658331 13.739681 5.397725 31 C 4.365600 4.258220 5.336280 12.502774 4.761100 32 H 2.094546 2.144705 6.883442 10.892656 1.077444 33 H 3.224353 2.147027 6.088849 12.467530 3.140560 34 H 3.498020 5.418136 1.960797 8.143181 4.745433 35 H 5.063217 5.866517 3.314885 10.914362 6.005698 36 H 7.351665 8.954632 3.340567 7.705719 8.582478 37 H 7.626008 9.512582 4.075953 5.620156 8.859129 38 H 8.842452 10.900144 5.825735 3.483232 10.019466 39 H 7.088670 9.347322 4.861776 3.484066 8.221092 40 H 5.504952 7.690643 2.492033 5.631934 6.768341 41 H 3.954021 4.919503 4.919189 10.748864 4.542395 42 H 6.460743 5.753878 8.246988 14.916043 6.337603 43 H 6.034399 5.190927 7.413504 14.629546 6.056113 44 H 3.283844 3.899634 3.763565 10.633534 4.107116 45 H 2.618761 4.195402 2.695801 8.930723 3.814724 46 H 5.622635 7.074991 2.924580 9.531935 6.711244 47 H 6.651822 7.841351 3.442859 10.486491 7.718122 48 H 5.879536 6.795510 4.132774 11.228130 6.760826 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439432 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892121 2.503784 1.499654 2.477765 17 C 7.054118 4.644542 4.772178 3.903883 4.682895 18 C 6.703049 4.263537 4.238303 3.656494 4.325980 19 C 10.730338 8.835811 8.880960 8.881367 9.192127 20 C 7.544466 5.242678 5.249702 4.912690 5.438170 21 C 8.531560 6.310144 6.508853 6.131032 6.725066 22 C 9.485632 7.381233 7.567788 7.321303 7.829378 23 C 9.564002 7.548533 7.584861 7.508279 7.869329 24 C 8.698225 6.686553 6.541146 6.558201 6.809125 25 C 7.652425 5.486394 5.286960 5.200039 5.508928 26 C 3.289898 2.527689 1.516851 2.516200 3.004241 27 C 4.023281 3.635919 2.525856 3.555030 3.567910 28 C 4.603742 4.771057 3.793516 4.696175 4.572023 29 C 4.615160 5.106177 4.334281 5.072600 5.081098 30 C 3.981994 4.383984 3.832053 4.406837 4.702392 31 C 3.266113 3.081878 2.546893 3.134102 3.707941 32 H 3.123194 4.454180 5.118824 6.635759 7.563461 33 H 1.077242 2.824331 3.702743 4.709142 5.898402 34 H 4.705318 2.636690 1.919508 2.479206 3.009012 35 H 4.634234 2.753524 2.157469 1.089601 2.153845 36 H 7.918677 5.584722 5.821916 4.936883 5.688575 37 H 8.707976 6.489842 6.815579 6.306849 7.009022 38 H 10.312037 8.254085 8.534789 8.253636 8.805208 39 H 9.001489 7.130657 6.869674 7.025291 7.144951 40 H 7.109797 4.979532 4.552079 4.566371 4.737732 41 H 4.532061 3.894881 2.722456 3.780315 3.654167 42 H 5.438543 6.153180 5.413633 6.115879 6.037339 43 H 4.437162 5.042141 4.676266 5.095441 5.453626 44 H 2.639062 1.086283 2.183297 2.663826 4.134524 45 H 3.272350 1.087347 2.157235 2.846552 4.213219 46 H 6.183951 4.175128 2.772162 2.157894 1.088367 47 H 6.752513 4.686126 3.498494 2.163429 1.088348 48 H 5.818480 4.236237 2.805441 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191996 5.722687 10.257942 6.734672 27 C 4.828072 7.187823 6.530111 10.533952 7.362845 28 C 6.071542 8.466845 7.874734 11.876801 8.739049 29 C 6.522949 8.911685 8.507785 12.898493 9.517752 30 C 5.829226 8.135197 7.910535 12.682026 9.047036 31 C 4.500165 6.782136 6.560225 11.426205 7.714652 32 H 7.059461 8.501941 7.733308 10.105449 8.039408 33 H 5.474011 7.182303 7.017429 11.440165 8.010601 34 H 2.469947 4.213730 3.203080 7.088031 3.802408 35 H 2.117645 4.259943 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580232 2.144417 41 H 4.847869 7.102472 6.268462 9.800985 6.920225 42 H 7.580138 9.971447 9.579790 13.920795 10.586202 43 H 6.474691 8.684831 8.601672 13.554859 9.808985 44 H 3.044550 4.662512 4.599548 9.535221 5.743948 45 H 2.631904 3.929984 3.455321 7.854211 4.314597 46 H 2.745153 4.782289 4.140394 8.473111 5.014338 47 H 2.699078 4.526464 4.395808 9.382351 5.560916 48 H 3.427887 5.713591 5.374941 10.150530 6.475026 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053781 8.999347 7.884728 6.674156 27 C 8.706511 9.618790 9.369058 8.138625 7.046378 28 C 10.083501 11.000269 10.732588 9.483809 8.412463 29 C 10.820361 11.833876 11.693963 10.504734 9.356097 30 C 10.279675 11.387050 11.407481 10.316220 9.085435 31 C 8.923705 10.050474 10.126337 9.084722 7.825781 32 H 8.967077 9.530780 9.244730 8.346275 7.705391 33 H 8.978115 10.028431 10.214533 9.380147 8.252399 34 H 5.149006 6.027420 5.843900 4.703083 3.517489 35 H 6.802509 8.064229 8.377822 7.511466 6.139642 36 H 2.909787 4.235110 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286216 9.086842 8.704990 7.418138 6.423308 42 H 11.894916 12.899768 12.734086 11.525448 10.396532 43 H 10.990616 12.148200 12.253387 11.212081 9.951461 44 H 6.708043 7.877725 8.206504 7.445268 6.197446 45 H 5.310726 6.356153 6.568071 5.796479 4.630728 46 H 6.362607 7.338376 7.212615 6.061799 4.842087 47 H 6.749161 7.894672 8.044855 7.085367 5.784779 48 H 7.780640 8.868287 8.852739 7.736766 6.467223 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138011 5.136974 5.711871 6.258386 6.254006 33 H 3.394627 4.308571 4.738322 4.449549 3.558705 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938254 4.876730 4.949922 4.039020 36 H 7.234984 8.256507 9.528799 9.938567 9.113650 37 H 8.326342 9.154234 10.513603 11.135865 10.472989 38 H 10.034454 10.646292 12.028682 12.830233 12.335270 39 H 8.100613 8.172244 9.469100 10.584152 10.535686 40 H 5.845241 6.097175 7.445380 8.444292 8.269837 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237205 4.263610 45 H 3.443739 4.433328 5.668826 6.124738 5.451741 46 H 3.360047 3.611673 4.716552 5.485224 5.324341 47 H 3.995923 4.610999 5.522545 5.912966 5.448125 48 H 2.664141 3.038842 3.795239 4.214882 3.949855 31 32 33 34 35 31 C 0.000000 32 H 5.716696 0.000000 33 H 2.932543 4.152789 0.000000 34 H 4.416177 5.389068 5.246805 0.000000 35 H 2.804368 7.004370 4.399135 3.488492 0.000000 36 H 7.763777 9.349428 8.016263 5.250120 5.199814 37 H 9.098924 9.416168 9.050790 5.696617 6.828912 38 H 10.984143 10.352331 10.832845 7.057463 8.936650 39 H 9.376959 8.350235 9.752574 4.963613 8.038001 40 H 7.066942 7.169727 7.724433 2.690504 5.584986 41 H 3.358331 5.064337 5.007929 3.154418 4.414023 42 H 3.376739 6.941863 5.223328 6.904351 5.947249 43 H 2.129389 6.932650 3.785535 6.532423 4.530592 44 H 2.972104 5.153433 2.541026 3.533781 2.451122 45 H 4.130978 4.682551 3.704983 2.395651 3.255622 46 H 4.353296 7.438528 6.392388 2.552610 3.054035 47 H 4.500942 8.579553 6.691699 3.836887 2.508505 48 H 3.199558 7.594899 5.775298 3.652352 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175727 8.844701 10.138040 7.347792 5.422102 42 H 10.993773 12.213865 13.900899 11.566150 9.465808 43 H 9.610532 11.099376 13.062747 11.485293 9.182106 44 H 5.522502 6.719711 8.685223 7.982761 5.776843 45 H 4.826577 5.503568 7.206814 6.318139 4.271904 46 H 5.799910 6.801971 8.358388 6.287453 3.971020 47 H 5.429641 6.936460 8.818264 7.500066 5.133452 48 H 6.718183 8.072323 9.856945 7.990570 5.625215 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246670 4.715723 0.000000 45 H 4.478368 7.181621 6.118491 1.767061 0.000000 46 H 3.371380 6.436878 6.187924 4.651677 4.332077 47 H 4.720078 6.816394 6.074730 4.766615 4.906495 48 H 3.315711 5.103963 4.705254 4.427657 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632578921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234054024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3142 1761. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000138 0.000005803 0.000002264 2 9 0.000002913 0.000004370 0.000002035 3 9 -0.000002840 -0.000002475 -0.000001283 4 8 -0.000001055 -0.000001260 -0.000000606 5 7 0.000004936 -0.000001084 0.000000065 6 7 0.000004796 -0.000003846 -0.000000762 7 7 0.000007299 -0.000003136 -0.000000279 8 7 -0.000001454 0.000001225 0.000000318 9 7 -0.000003642 -0.000007533 -0.000003325 10 6 0.000006268 -0.000004918 -0.000001093 11 6 0.000006506 -0.000000900 0.000000217 12 6 0.000003207 0.000000567 0.000000591 13 6 0.000000198 0.000000711 0.000000273 14 6 -0.000001085 0.000003233 0.000001167 15 6 -0.000004103 0.000003402 0.000000842 16 6 -0.000001028 0.000003214 0.000001147 17 6 -0.000000238 0.000004091 0.000001525 18 6 -0.000001105 0.000001760 0.000000574 19 6 -0.000003326 -0.000005897 -0.000002799 20 6 -0.000001648 -0.000000212 -0.000000262 21 6 -0.000000860 -0.000000016 -0.000000104 22 6 -0.000001347 -0.000001891 -0.000000917 23 6 -0.000002646 -0.000004040 -0.000001857 24 6 -0.000003479 -0.000004270 -0.000002009 25 6 -0.000002910 -0.000002398 -0.000001265 26 6 0.000000194 0.000000843 0.000000308 27 6 -0.000001299 -0.000000897 -0.000000520 28 6 -0.000001359 -0.000000811 -0.000000475 29 6 -0.000000090 0.000001017 0.000000396 30 6 0.000001340 0.000002783 0.000001216 31 6 0.000001407 0.000002667 0.000001156 32 1 0.000006712 -0.000006819 -0.000001848 33 1 0.000006985 0.000000884 0.000001205 34 1 -0.000001371 -0.000001240 -0.000000632 35 1 -0.000000125 0.000004814 0.000001858 36 1 0.000000137 0.000004957 0.000001951 37 1 0.000000175 0.000001626 0.000000650 38 1 -0.000000778 -0.000001685 -0.000000751 39 1 -0.000004506 -0.000005900 -0.000002828 40 1 -0.000003563 -0.000002551 -0.000001418 41 1 -0.000002376 -0.000002301 -0.000001190 42 1 -0.000000212 0.000001037 0.000000363 43 1 0.000002448 0.000004190 0.000001915 44 1 0.000004150 0.000002420 0.000001448 45 1 0.000003179 0.000000008 0.000000407 46 1 -0.000005133 0.000001794 0.000000074 47 1 -0.000005080 0.000005112 0.000001398 48 1 -0.000004330 0.000003550 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007533 RMS 0.000002834 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 0.000000033 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= -2.00D-11 DEPred=-7.99D-12 R= 2.50D+00 Trust test= 2.50D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.45702180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.794058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902631 8.103286 6.707133 2 9 0 -1.697544 11.031070 3.033323 3 9 0 2.321373 9.169079 -0.073999 4 8 0 1.177219 8.315201 4.492725 5 7 0 1.079587 11.286785 4.980643 6 7 0 2.365597 11.070322 5.324562 7 7 0 2.158121 13.025401 4.211695 8 7 0 -0.480597 7.326321 6.511783 9 7 0 3.577262 4.015157 12.028414 10 6 0 2.968212 12.140238 4.843178 11 6 0 0.976817 12.448666 4.315891 12 6 0 0.046929 10.313847 5.240963 13 6 0 0.063462 9.133606 4.239662 14 6 0 -1.258228 8.319400 4.395988 15 6 0 -1.262758 7.089750 3.487165 16 6 0 -1.428025 7.895492 5.824426 17 6 0 -2.170552 7.374866 8.072375 18 6 0 -0.877250 7.027812 7.795489 19 6 0 2.820838 4.525230 11.312935 20 6 0 0.069064 6.385242 8.712451 21 6 0 -0.209550 6.270301 10.078506 22 6 0 0.686227 5.659431 10.933964 23 6 0 1.889849 5.153199 10.432464 24 6 0 2.181549 5.265154 9.070335 25 6 0 1.275837 5.875768 8.223204 26 6 0 0.192924 9.629565 2.812041 27 6 0 1.221435 9.171284 1.995197 28 6 0 1.317940 9.627577 0.693814 29 6 0 0.424517 10.533189 0.153491 30 6 0 -0.603796 11.000367 0.960242 31 6 0 -0.697583 10.542475 2.259116 32 1 0 4.028979 12.289541 4.958796 33 1 0 0.036845 12.824722 3.947809 34 1 0 0.991240 7.853610 5.328401 35 1 0 -2.085156 8.975308 4.125426 36 1 0 -2.727367 7.232276 8.982120 37 1 0 -1.127907 6.671738 10.482412 38 1 0 0.464212 5.577264 11.987851 39 1 0 3.110973 4.872901 8.683931 40 1 0 1.495143 5.957205 7.169205 41 1 0 1.937579 8.464197 2.381882 42 1 0 0.535072 10.864581 -0.868051 43 1 0 -1.328200 11.713689 0.596324 44 1 0 -0.907538 10.831558 5.209665 45 1 0 0.199267 9.921142 6.243410 46 1 0 -0.412461 6.452165 3.721734 47 1 0 -2.178387 6.518450 3.627672 48 1 0 -1.197895 7.387582 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646901 4.215455 4.784679 0.000000 5 N 5.382703 3.401456 5.619262 3.012956 0.000000 6 N 6.202341 4.664808 5.723735 3.113662 1.348688 7 N 7.487699 4.498008 5.767585 4.819453 2.185704 8 N 2.551095 5.225496 7.390488 2.793355 4.523697 9 N 9.328335 12.568146 13.213953 9.002066 10.430054 10 C 7.364653 5.125925 5.781419 4.238087 2.077062 11 C 6.296863 3.287364 5.642220 4.142096 1.342544 12 C 3.966880 2.903665 5.893421 2.414954 1.442483 13 C 3.993454 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752949 3.991118 5.463652 2.909703 5.033106 16 C 1.731130 4.206513 7.104324 2.955822 4.301274 17 C 1.711847 6.243686 9.474175 4.990561 5.951918 18 C 2.538372 6.275124 8.760425 4.097129 5.467305 19 C 8.171536 11.458348 12.307602 7.973747 9.425949 20 C 3.975418 7.546995 9.488116 4.770623 6.242810 21 C 4.688142 8.632130 10.857341 6.107839 7.267407 22 C 6.059573 9.846675 11.669043 6.984536 8.201456 23 C 6.748997 10.107722 11.256077 6.766580 8.246196 24 C 6.283995 9.205361 9.943793 5.591599 7.362061 25 C 4.971912 7.896392 8.987915 4.458367 6.311246 26 C 5.204203 2.363694 3.615463 2.349700 2.869735 27 C 6.352234 3.613441 2.343382 2.640545 3.661742 28 C 7.503112 4.066477 1.344111 4.021673 4.602900 29 C 7.741096 3.611712 2.347469 4.931022 4.929342 30 C 6.834067 2.344119 3.602760 4.781272 4.368001 31 C 5.531431 1.355745 4.055088 3.669419 3.334522 32 H 8.284240 6.171245 6.162972 4.913770 3.115271 33 H 6.208570 2.657362 5.895569 4.683286 2.125866 34 H 4.138293 4.753231 5.717136 0.972631 3.451874 35 H 2.844977 2.359892 6.090174 3.348693 4.011224 36 H 2.442323 7.132991 10.547714 6.047577 6.851551 37 H 4.410410 8.649694 11.382972 6.625024 7.512733 38 H 6.752955 10.705175 12.721572 8.011342 9.059706 39 H 7.106796 9.642316 9.786825 5.758042 7.679765 40 H 4.915241 7.283055 7.966353 3.581168 5.776410 41 H 6.501206 4.497481 2.583701 2.248555 3.931502 42 H 8.765042 4.498112 2.587686 5.970729 5.889140 43 H 7.270201 2.557605 4.499306 5.745327 5.020152 44 H 3.696792 2.323872 6.411459 3.345485 2.051426 45 H 3.625109 3.890307 6.706607 2.569112 2.057796 46 H 4.223713 4.805385 5.409534 2.567569 5.213885 47 H 3.538264 4.576921 6.401254 3.903425 5.931437 48 H 4.648446 3.724794 4.678698 3.272050 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850552 6.688254 0.000000 9 N 9.807401 12.012475 7.606789 0.000000 10 C 1.318938 1.355924 6.152424 10.863494 0.000000 11 C 2.201354 1.318696 5.760591 11.720469 2.082982 12 C 2.440382 3.587346 3.289160 9.909906 3.468117 13 C 3.198078 4.419779 2.953778 9.960419 4.223937 14 C 4.643482 5.818234 2.463230 10.008116 5.715031 15 C 5.690865 6.889072 3.133058 10.287460 6.726612 16 C 4.972020 6.463537 1.301552 8.865629 6.189315 17 C 6.464017 8.097581 2.300816 7.744369 7.716436 18 C 5.741378 7.617620 1.376351 6.843714 7.045610 19 C 8.882910 11.095932 6.465033 1.159422 9.993390 20 C 6.221080 8.289311 2.455748 5.377766 7.516403 21 C 7.229908 9.255092 3.729633 4.819519 8.483101 22 C 7.972667 10.080322 4.867821 3.501363 9.181829 23 C 7.831305 10.037006 5.070819 2.586418 9.012308 24 C 6.911198 9.155783 4.228666 3.501534 8.108913 25 C 6.047569 8.245477 2.849233 4.820586 7.316577 26 C 3.620643 4.165661 4.409836 11.310033 4.258077 27 C 4.000016 4.543618 5.167238 11.523932 4.469554 28 C 4.962150 4.962520 6.509936 12.848227 5.123874 29 C 5.549440 5.068089 7.178517 13.908211 5.571908 30 C 5.279155 4.722383 6.658333 13.739681 5.397753 31 C 4.365622 4.258231 5.336281 12.502774 4.761121 32 H 2.094545 2.144705 6.883429 10.892611 1.077444 33 H 3.224353 2.147027 6.088851 12.467524 3.140560 34 H 3.498015 5.418124 1.960798 8.143181 4.745423 35 H 5.063222 5.866524 3.314886 10.914362 6.005704 36 H 7.351639 8.954621 3.340567 7.705719 8.582456 37 H 7.625977 9.512566 4.075953 5.620156 8.859100 38 H 8.842418 10.900122 5.825735 3.483232 10.019431 39 H 7.088651 9.347303 4.861777 3.484066 8.221068 40 H 5.504940 7.690631 2.492034 5.631934 6.768326 41 H 3.954043 4.919495 4.919188 10.748864 4.542406 42 H 6.460775 5.753890 8.246988 14.916043 6.337634 43 H 6.034425 5.190947 7.413506 14.629546 6.056142 44 H 3.283843 3.899636 3.763572 10.633536 4.107116 45 H 2.618756 4.195402 2.695799 8.930721 3.814721 46 H 5.622636 7.074983 2.924579 9.531937 6.711241 47 H 6.651825 7.841352 3.442854 10.486488 7.718124 48 H 5.879548 6.795512 4.132773 11.228132 6.760836 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439426 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866896 3.896908 2.549992 1.529058 0.000000 16 C 5.365663 2.892120 2.503784 1.499654 2.477765 17 C 7.054116 4.644537 4.772177 3.903883 4.682897 18 C 6.703046 4.263535 4.238302 3.656494 4.325980 19 C 10.730326 8.835808 8.880959 8.881366 9.192127 20 C 7.544460 5.242676 5.249702 4.912690 5.438170 21 C 8.531553 6.310140 6.508851 6.131031 6.725067 22 C 9.485623 7.381229 7.567786 7.321302 7.829378 23 C 9.563991 7.548531 7.584861 7.508279 7.869329 24 C 8.698216 6.686553 6.541147 6.558201 6.809125 25 C 7.652418 5.486394 5.286961 5.200039 5.508927 26 C 3.289891 2.527690 1.516852 2.516200 3.004241 27 C 4.023269 3.635920 2.525856 3.555029 3.567908 28 C 4.603732 4.771059 3.793516 4.696175 4.572021 29 C 4.615155 5.106179 4.334281 5.072600 5.081098 30 C 3.981995 4.383986 3.832053 4.406838 4.702393 31 C 3.266114 3.081879 2.546893 3.134103 3.707942 32 H 3.123195 4.454179 5.118829 6.635761 7.563466 33 H 1.077242 2.824330 3.702732 4.709140 5.898395 34 H 4.705308 2.636690 1.919508 2.479205 3.009010 35 H 4.634239 2.753524 2.157469 1.089601 2.153845 36 H 7.918673 5.584715 5.821914 4.936883 5.688578 37 H 8.707970 6.489837 6.815576 6.306848 7.009023 38 H 10.312027 8.254080 8.534787 8.253635 8.805208 39 H 9.001478 7.130658 6.869676 7.025292 7.144951 40 H 7.109791 4.979535 4.552082 4.566371 4.737731 41 H 4.532046 3.894882 2.722456 3.780313 3.654164 42 H 5.438540 6.153182 5.413634 6.115879 6.037339 43 H 4.437169 5.042143 4.676266 5.095443 5.453628 44 H 2.639065 1.086283 2.183298 2.663830 4.134527 45 H 3.272352 1.087347 2.157234 2.846548 4.213215 46 H 6.183941 4.175126 2.772161 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818477 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257942 6.734673 27 C 4.828072 7.187822 6.530110 10.533952 7.362845 28 C 6.071542 8.466844 7.874733 11.876800 8.739049 29 C 6.522949 8.911684 8.507785 12.898493 9.517753 30 C 5.829227 8.135196 7.910536 12.682026 9.047037 31 C 4.500166 6.782135 6.560225 11.426205 7.714653 32 H 7.059453 8.501917 7.733285 10.105405 8.039378 33 H 5.474015 7.182310 7.017433 11.440160 8.010603 34 H 2.469947 4.213729 3.203079 7.088031 3.802408 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718415 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580232 2.144417 41 H 4.847868 7.102471 6.268461 9.800985 6.920224 42 H 7.580138 9.971446 9.579790 13.920795 10.586202 43 H 6.474692 8.684830 8.601672 13.554859 9.808986 44 H 3.044556 4.662514 4.599553 9.535223 5.743953 45 H 2.631898 3.929972 3.455314 7.854209 4.314593 46 H 2.745155 4.782294 4.140396 8.473113 5.014340 47 H 2.699077 4.526466 4.395806 9.382348 5.560914 48 H 3.427887 5.713592 5.374941 10.150532 6.475027 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053780 8.999347 7.884729 6.674158 27 C 8.706510 9.618789 9.369058 8.138627 7.046379 28 C 10.083500 11.000269 10.732588 9.483810 8.412464 29 C 10.820360 11.833875 11.693963 10.504735 9.356099 30 C 10.279674 11.387049 11.407481 10.316221 9.085436 31 C 8.923705 10.050474 10.126337 9.084724 7.825783 32 H 8.967040 9.530739 9.244690 8.346242 7.705364 33 H 8.978117 10.028432 10.214530 9.380143 8.252397 34 H 5.149006 6.027419 5.843900 4.703084 3.517490 35 H 6.802508 8.064229 8.377822 7.511467 6.139642 36 H 2.909787 4.235110 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286215 9.086842 8.704990 7.418139 6.423309 42 H 11.894915 12.899767 12.734086 11.525449 10.396534 43 H 10.990615 12.148199 12.253387 11.212082 9.951463 44 H 6.708045 7.877727 8.206507 7.445272 6.197451 45 H 5.310719 6.356147 6.568068 5.796479 4.630728 46 H 6.362610 7.338378 7.212617 6.061799 4.842088 47 H 6.749160 7.894671 8.044852 7.085363 5.784775 48 H 7.780641 8.868289 8.852740 7.736767 6.467224 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138030 5.136999 5.711906 6.258425 6.254040 33 H 3.394607 4.308545 4.738294 4.449524 3.558686 34 H 3.181728 3.591588 4.973238 5.855000 5.614894 35 H 2.709738 3.938253 4.876729 4.949922 4.039020 36 H 7.234982 8.256505 9.528798 9.938566 9.113648 37 H 8.326340 9.154232 10.513601 11.135863 10.472987 38 H 10.034452 10.646290 12.028680 12.830232 12.335268 39 H 8.100615 8.172247 9.469102 10.584154 10.535688 40 H 5.845244 6.097178 7.445382 8.444295 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899035 4.197838 5.176411 5.237202 4.263608 45 H 3.443740 4.433332 5.668829 6.124741 5.451743 46 H 3.360045 3.611669 4.716548 5.485221 5.324339 47 H 3.995924 4.610997 5.522544 5.912967 5.448128 48 H 2.664142 3.038842 3.795239 4.214883 3.949856 31 32 33 34 35 31 C 0.000000 32 H 5.716721 0.000000 33 H 2.932528 4.152789 0.000000 34 H 4.416178 5.389059 5.246795 0.000000 35 H 2.804369 7.004377 4.399139 3.488491 0.000000 36 H 7.763776 9.349399 8.016271 5.250119 5.199814 37 H 9.098922 9.416131 9.050795 5.696616 6.828912 38 H 10.984141 10.352286 10.832846 7.057462 8.936649 39 H 9.376962 8.350205 9.752567 4.963615 8.038002 40 H 7.066945 7.169708 7.724429 2.690507 5.584987 41 H 3.358331 5.064355 5.007903 3.154417 4.414021 42 H 3.376739 6.941905 5.223303 6.904351 5.947249 43 H 2.129389 6.932686 3.785523 6.532424 4.530593 44 H 2.972101 5.153432 2.541031 3.533784 2.451126 45 H 4.130979 4.682547 3.704988 2.395652 3.255617 46 H 4.353295 7.438526 6.392375 2.552607 3.054035 47 H 4.500944 8.579556 6.691697 3.836883 2.508506 48 H 3.199559 7.594913 5.775287 3.652352 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175725 8.844699 10.138038 7.347794 5.422104 42 H 10.993772 12.213863 13.900898 11.566152 9.465810 43 H 9.610530 11.099375 13.062746 11.485296 9.182109 44 H 5.522501 6.719712 8.685223 7.982766 5.776850 45 H 4.826564 5.503559 7.206807 6.318142 4.271907 46 H 5.799916 6.801974 8.358391 6.287453 3.971019 47 H 5.429644 6.936460 8.818263 7.500061 5.133447 48 H 6.718185 8.072324 9.856946 7.990571 5.625215 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246667 4.715720 0.000000 45 H 4.478371 7.181624 6.118492 1.767061 0.000000 46 H 3.371374 6.436875 6.187923 4.651679 4.332073 47 H 4.720075 6.816396 6.074734 4.766619 4.906489 48 H 3.315710 5.103963 4.705255 4.427659 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632259469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233734629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000003 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2321 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000143 0.000005766 0.000002223 2 9 0.000002994 0.000004307 0.000002004 3 9 -0.000002778 -0.000002499 -0.000001334 4 8 -0.000001089 -0.000001380 -0.000000701 5 7 0.000004851 -0.000001474 0.000000182 6 7 0.000004478 -0.000003688 -0.000001078 7 7 0.000007732 -0.000003034 -0.000000365 8 7 -0.000001522 0.000001370 0.000000301 9 7 -0.000003687 -0.000007526 -0.000003385 10 6 0.000006375 -0.000004764 -0.000001105 11 6 0.000006452 -0.000001076 0.000000534 12 6 0.000003132 0.000000623 0.000000565 13 6 0.000000249 0.000000878 0.000000353 14 6 -0.000001192 0.000003187 0.000001139 15 6 -0.000004106 0.000003451 0.000000832 16 6 -0.000000851 0.000003220 0.000001120 17 6 -0.000000246 0.000004128 0.000001597 18 6 -0.000001092 0.000001709 0.000000568 19 6 -0.000003152 -0.000005998 -0.000002598 20 6 -0.000001642 -0.000000235 -0.000000299 21 6 -0.000000883 0.000000008 -0.000000127 22 6 -0.000001419 -0.000001859 -0.000000880 23 6 -0.000002708 -0.000004009 -0.000001930 24 6 -0.000003479 -0.000004244 -0.000002103 25 6 -0.000002954 -0.000002364 -0.000001260 26 6 0.000000139 0.000000849 0.000000319 27 6 -0.000001351 -0.000000868 -0.000000443 28 6 -0.000001382 -0.000000821 -0.000000385 29 6 -0.000000103 0.000001024 0.000000323 30 6 0.000001344 0.000002756 0.000001291 31 6 0.000001445 0.000002616 0.000001297 32 1 0.000006679 -0.000006776 -0.000001862 33 1 0.000006916 0.000000924 0.000001176 34 1 -0.000001331 -0.000001194 -0.000000627 35 1 -0.000000132 0.000004823 0.000001857 36 1 0.000000136 0.000004928 0.000001936 37 1 0.000000190 0.000001610 0.000000649 38 1 -0.000000774 -0.000001707 -0.000000731 39 1 -0.000004487 -0.000005915 -0.000002826 40 1 -0.000003560 -0.000002549 -0.000001414 41 1 -0.000002342 -0.000002309 -0.000001184 42 1 -0.000000213 0.000001038 0.000000357 43 1 0.000002429 0.000004199 0.000001912 44 1 0.000004152 0.000002372 0.000001417 45 1 0.000003191 0.000000094 0.000000371 46 1 -0.000005145 0.000001784 0.000000077 47 1 -0.000005086 0.000005096 0.000001371 48 1 -0.000004319 0.000003527 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007732 RMS 0.000002834 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 0.000000036 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= -2.09D-11 DEPred=-3.79D-12 R= 5.51D+00 Trust test= 5.51D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.58581503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 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2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.201016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103272 6.707127 2 9 0 -1.697535 11.031076 3.033334 3 9 0 2.321368 9.169082 -0.074004 4 8 0 1.177220 8.315190 4.492718 5 7 0 1.079594 11.286781 4.980636 6 7 0 2.365612 11.070311 5.324519 7 7 0 2.158112 13.025408 4.211690 8 7 0 -0.480595 7.326324 6.511785 9 7 0 3.577257 4.015167 12.028428 10 6 0 2.968217 12.140234 4.843138 11 6 0 0.976809 12.448673 4.315906 12 6 0 0.046941 10.313840 5.240966 13 6 0 0.063467 9.133601 4.239662 14 6 0 -1.258226 8.319400 4.395988 15 6 0 -1.262763 7.089751 3.487164 16 6 0 -1.428024 7.895490 5.824425 17 6 0 -2.170558 7.374853 8.072370 18 6 0 -0.877252 7.027808 7.795489 19 6 0 2.820834 4.525238 11.312947 20 6 0 0.069062 6.385241 8.712453 21 6 0 -0.209561 6.270289 10.078506 22 6 0 0.686215 5.659422 10.933966 23 6 0 1.889845 5.153204 10.432472 24 6 0 2.181554 5.265171 9.070346 25 6 0 1.275843 5.875781 8.223212 26 6 0 0.192926 9.629564 2.812042 27 6 0 1.221435 9.171282 1.995194 28 6 0 1.317938 9.627580 0.693813 29 6 0 0.424517 10.533198 0.153495 30 6 0 -0.603792 11.000376 0.960251 31 6 0 -0.697578 10.542479 2.259123 32 1 0 4.028987 12.289534 4.958732 33 1 0 0.036828 12.824736 3.947853 34 1 0 0.991243 7.853602 5.328397 35 1 0 -2.085153 8.975312 4.125429 36 1 0 -2.727375 7.232258 8.982112 37 1 0 -1.127925 6.671715 10.482408 38 1 0 0.464193 5.577247 11.987851 39 1 0 3.110985 4.872928 8.683947 40 1 0 1.495157 5.957226 7.169215 41 1 0 1.937577 8.464192 2.381876 42 1 0 0.535071 10.864593 -0.868046 43 1 0 -1.328194 11.713703 0.596338 44 1 0 -0.907527 10.831549 5.209678 45 1 0 0.199290 9.921133 6.243410 46 1 0 -0.412468 6.452163 3.721731 47 1 0 -2.178395 6.518455 3.627669 48 1 0 -1.197899 7.387585 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646906 4.215454 4.784679 0.000000 5 N 5.382717 3.401443 5.619256 3.012963 0.000000 6 N 6.202366 4.664787 5.723695 3.113658 1.348688 7 N 7.487709 4.497988 5.767589 4.819469 2.185705 8 N 2.551095 5.225490 7.390492 2.793356 4.523696 9 N 9.328335 12.568138 13.213968 9.002071 10.430055 10 C 7.364674 5.125901 5.781387 4.238093 2.077062 11 C 6.296867 3.287353 5.642239 4.142114 1.342544 12 C 3.966892 2.903663 5.893419 2.414955 1.442483 13 C 3.993459 2.856005 4.868993 1.405091 2.493540 14 C 2.844671 3.066432 5.789325 2.437370 3.822638 15 C 3.752941 3.991118 5.463655 2.909701 5.033105 16 C 1.731130 4.206509 7.104326 2.955823 4.301277 17 C 1.711847 6.243684 9.474178 4.990567 5.951931 18 C 2.538372 6.275120 8.760430 4.097133 5.467311 19 C 8.171536 11.458341 12.307615 7.973752 9.425950 20 C 3.975418 7.546989 9.488123 4.770627 6.242814 21 C 4.688141 8.632126 10.857350 6.107848 7.267420 22 C 6.059572 9.846670 11.669055 6.984545 8.201467 23 C 6.748997 10.107715 11.256088 6.766585 8.246198 24 C 6.283996 9.205352 9.943802 5.591599 7.362054 25 C 4.971912 7.896384 8.987922 4.458366 6.311239 26 C 5.204205 2.363694 3.615463 2.349699 2.869729 27 C 6.352236 3.613440 2.343382 2.640544 3.661736 28 C 7.503112 4.066477 1.344111 4.021673 4.602891 29 C 7.741096 3.611712 2.347469 4.931022 4.929330 30 C 6.834067 2.344119 3.602761 4.781272 4.367987 31 C 5.531432 1.355745 4.055088 3.669419 3.334509 32 H 8.284266 6.171218 6.162923 4.913772 3.115272 33 H 6.208563 2.657363 5.895614 4.683309 2.125866 34 H 4.138299 4.753229 5.717137 0.972631 3.451878 35 H 2.844977 2.359891 6.090174 3.348693 4.011220 36 H 2.442323 7.132990 10.547717 6.047583 6.851568 37 H 4.410408 8.649692 11.382982 6.625035 7.512754 38 H 6.752954 10.705171 12.721585 8.011352 9.059722 39 H 7.106797 9.642306 9.786835 5.758039 7.679750 40 H 4.915243 7.283044 7.966358 3.581161 5.776393 41 H 6.501208 4.497480 2.583701 2.248555 3.931501 42 H 8.765042 4.498112 2.587686 5.970729 5.889128 43 H 7.270201 2.557605 4.499306 5.745326 5.020137 44 H 3.696796 2.323875 6.411463 3.345485 2.051425 45 H 3.625132 3.890309 6.706602 2.569109 2.057797 46 H 4.223705 4.805386 5.409539 2.567567 5.213887 47 H 3.538252 4.576921 6.401255 3.903423 5.931436 48 H 4.648439 3.724797 4.678699 3.272047 5.180192 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850560 6.688257 0.000000 9 N 9.807422 12.012486 7.606791 0.000000 10 C 1.318938 1.355924 6.152432 10.863519 0.000000 11 C 2.201353 1.318697 5.760588 11.720467 2.082982 12 C 2.440383 3.587347 3.289153 9.909896 3.468117 13 C 3.198068 4.419784 2.953777 9.960419 4.223932 14 C 4.643478 5.818234 2.463231 10.008119 5.715027 15 C 5.690856 6.889074 3.133064 10.287471 6.726606 16 C 4.972029 6.463540 1.301551 8.865630 6.189323 17 C 6.464049 8.097592 2.300816 7.744369 7.716463 18 C 5.741401 7.617628 1.376351 6.843714 7.045630 19 C 8.882932 11.095943 6.465034 1.159422 9.993414 20 C 6.221103 8.289320 2.455748 5.377766 7.516426 21 C 7.229946 9.255109 3.729633 4.819519 8.483137 22 C 7.972703 10.080339 4.867822 3.501363 9.181865 23 C 7.831327 10.037016 5.070821 2.586418 9.012332 24 C 6.911205 9.155784 4.228667 3.501534 8.108923 25 C 6.047575 8.245476 2.849234 4.820586 7.316584 26 C 3.620615 4.165660 4.409835 11.310036 4.258057 27 C 3.999982 4.543623 5.167240 11.523940 4.469531 28 C 4.962110 4.962519 6.509939 12.848237 5.123841 29 C 5.549399 5.068077 7.178518 13.908217 5.571869 30 C 5.279119 4.722364 6.658331 13.739682 5.397716 31 C 4.365592 4.258217 5.336279 12.502773 4.761092 32 H 2.094546 2.144705 6.883441 10.892649 1.077444 33 H 3.224353 2.147026 6.088843 12.467511 3.140560 34 H 3.498017 5.418136 1.960800 8.143185 4.745432 35 H 5.063216 5.866517 3.314885 10.914362 6.005696 36 H 7.351677 8.954636 3.340567 7.705718 8.582488 37 H 7.626025 9.512590 4.075953 5.620156 8.859145 38 H 8.842462 10.900145 5.825736 3.483232 10.019475 39 H 7.088645 9.347298 4.861777 3.484066 8.221067 40 H 5.504928 7.690622 2.492034 5.631934 6.768318 41 H 3.954014 4.919507 4.919192 10.748876 4.542391 42 H 6.460733 5.753877 8.246989 14.916050 6.337592 43 H 6.034390 5.190922 7.413504 14.629545 6.056103 44 H 3.283845 3.899633 3.763557 10.633518 4.107116 45 H 2.618764 4.195402 2.695793 8.930707 3.814726 46 H 5.622629 7.074991 2.924586 9.531950 6.711240 47 H 6.651818 7.841352 3.442862 10.486502 7.718120 48 H 5.879531 6.795512 4.132777 11.228142 6.760823 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439435 1.547852 0.000000 14 C 4.696029 2.528881 1.560203 0.000000 15 C 5.866902 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892121 2.503785 1.499654 2.477765 17 C 7.054118 4.644544 4.772180 3.903882 4.682893 18 C 6.703045 4.263534 4.238303 3.656495 4.325982 19 C 10.730323 8.835799 8.880959 8.881369 9.192137 20 C 7.544458 5.242671 5.249702 4.912691 5.438175 21 C 8.531557 6.310142 6.508855 6.131032 6.725068 22 C 9.485626 7.381228 7.567790 7.321304 7.829382 23 C 9.563989 7.548522 7.584861 7.508281 7.869337 24 C 8.698208 6.686538 6.541143 6.558203 6.809137 25 C 7.652409 5.486379 5.286957 5.200041 5.508938 26 C 3.289901 2.527689 1.516851 2.516199 3.004242 27 C 4.023286 3.635919 2.525855 3.555029 3.567910 28 C 4.603747 4.771057 3.793516 4.696175 4.572023 29 C 4.615163 5.106177 4.334281 5.072600 5.081100 30 C 3.981995 4.383983 3.832052 4.406837 4.702395 31 C 3.266113 3.081877 2.546892 3.134103 3.707944 32 H 3.123195 4.454180 5.118821 6.635757 7.563456 33 H 1.077242 2.824331 3.702748 4.709145 5.898409 34 H 4.705319 2.636688 1.919508 2.479207 3.009012 35 H 4.634235 2.753526 2.157469 1.089601 2.153844 36 H 7.918677 5.584725 5.821918 4.936882 5.688573 37 H 8.707979 6.489846 6.815583 6.306849 7.009021 38 H 10.312033 8.254082 8.534792 8.253636 8.805211 39 H 9.001466 7.130638 6.869670 7.025294 7.144965 40 H 7.109777 4.979513 4.552073 4.566374 4.737746 41 H 4.532067 3.894881 2.722456 3.780314 3.654165 42 H 5.438547 6.153180 5.413633 6.115879 6.037341 43 H 4.437162 5.042141 4.676265 5.095442 5.453630 44 H 2.639061 1.086283 2.183298 2.663827 4.134525 45 H 3.272349 1.087347 2.157234 2.846553 4.213219 46 H 6.183952 4.175127 2.772161 2.157894 1.088367 47 H 6.752515 4.686127 3.498494 2.163429 1.088349 48 H 5.818484 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014987 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191997 5.722688 10.257945 6.734674 27 C 4.828073 7.187825 6.530113 10.533960 7.362850 28 C 6.071542 8.466846 7.874736 11.876809 8.739053 29 C 6.522949 8.911685 8.507786 12.898499 9.517755 30 C 5.829226 8.135196 7.910535 12.682027 9.047036 31 C 4.500165 6.782135 6.560224 11.426204 7.714651 32 H 7.059463 8.501952 7.733313 10.105443 8.039410 33 H 5.474010 7.182299 7.017422 11.440147 8.010590 34 H 2.469950 4.213736 3.203084 7.088035 3.802412 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825400 2.718413 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396648 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756370 4.032718 2.677067 4.580232 2.144417 41 H 4.847870 7.102475 6.268466 9.800997 6.920231 42 H 7.580138 9.971447 9.579792 13.920802 10.586205 43 H 6.474690 8.684829 8.601670 13.554858 9.808984 44 H 3.044548 4.662510 4.599541 9.535205 5.743938 45 H 2.631905 3.929989 3.455317 7.854195 4.314588 46 H 2.745155 4.782290 4.140398 8.473125 5.014346 47 H 2.699077 4.526460 4.395808 9.382361 5.560920 48 H 3.427887 5.713589 5.374943 10.150541 6.475031 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015499 9.053784 8.999349 7.884728 6.674156 27 C 8.706517 9.618797 9.369065 8.138631 7.046382 28 C 10.083507 11.000277 10.732595 9.483816 8.412468 29 C 10.820364 11.833881 11.693968 10.504738 9.356101 30 C 10.279675 11.387050 11.407481 10.316220 9.085434 31 C 8.923705 10.050474 10.126336 9.084720 7.825779 32 H 8.967089 9.530789 9.244726 8.346260 7.705378 33 H 8.978106 10.028420 10.214517 9.380129 8.252383 34 H 5.149014 6.027426 5.843904 4.703084 3.517488 35 H 6.802508 8.064228 8.377822 7.511467 6.139643 36 H 2.909785 4.235108 5.267326 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286225 9.086853 8.705000 7.418147 6.423315 42 H 11.894919 12.899773 12.734092 11.525453 10.396536 43 H 10.990614 12.148198 12.253386 11.212079 9.951460 44 H 6.708035 7.877715 8.206490 7.445250 6.197430 45 H 5.310723 6.356146 6.568056 5.796458 4.630708 46 H 6.362613 7.338384 7.212627 6.061814 4.842102 47 H 6.749161 7.894675 8.044863 7.085380 5.784791 48 H 7.780643 8.868293 8.852749 7.736778 6.467234 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398447 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138003 5.136964 5.711858 6.258372 6.253993 33 H 3.394636 4.308584 4.738336 4.449562 3.558715 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949921 4.039019 36 H 7.234985 8.256509 9.528800 9.938567 9.113648 37 H 8.326346 9.154241 10.513609 11.135868 10.472989 38 H 10.034457 10.646300 12.028690 12.830238 12.335271 39 H 8.100612 8.172249 9.469106 10.584156 10.535686 40 H 5.845240 6.097177 7.445384 8.444295 8.269836 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899038 4.197841 5.176415 5.237207 4.263612 45 H 3.443739 4.433327 5.668825 6.124738 5.451741 46 H 3.360047 3.611672 4.716552 5.485225 5.324343 47 H 3.995924 4.610998 5.522546 5.912968 5.448129 48 H 2.664143 3.038842 3.795240 4.214885 3.949859 31 32 33 34 35 31 C 0.000000 32 H 5.716686 0.000000 33 H 2.932551 4.152789 0.000000 34 H 4.416177 5.389066 5.246808 0.000000 35 H 2.804368 7.004368 4.399137 3.488492 0.000000 36 H 7.763776 9.349442 8.016258 5.250126 5.199813 37 H 9.098924 9.416190 9.050786 5.696627 6.828911 38 H 10.984143 10.352346 10.832835 7.057471 8.936649 39 H 9.376957 8.350209 9.752552 4.963611 8.038002 40 H 7.066939 7.169704 7.724415 2.690498 5.584988 41 H 3.358331 5.064329 5.007942 3.154419 4.414021 42 H 3.376739 6.941847 5.223341 6.904352 5.947248 43 H 2.129389 6.932637 3.785543 6.532424 4.530592 44 H 2.972105 5.153433 2.541024 3.533779 2.451125 45 H 4.130978 4.682553 3.704981 2.395647 3.255625 46 H 4.353298 7.438522 6.392393 2.552609 3.054035 47 H 4.500945 8.579549 6.691705 3.836886 2.508506 48 H 3.199562 7.594893 5.775308 3.652353 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263479 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175730 8.844710 10.138051 7.347800 5.422106 42 H 10.993772 12.213869 13.900905 11.566155 9.465811 43 H 9.610529 11.099375 13.062746 11.485292 9.182105 44 H 5.522500 6.719708 8.685214 7.982741 5.776824 45 H 4.826583 5.503573 7.206811 6.318114 4.271878 46 H 5.799910 6.801973 8.358395 6.287471 3.971038 47 H 5.429637 6.936455 8.818264 7.500082 5.133469 48 H 6.718181 8.072323 9.856949 7.990585 5.625229 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657839 6.246672 4.715725 0.000000 45 H 4.478366 7.181620 6.118491 1.767061 0.000000 46 H 3.371377 6.436880 6.187927 4.651677 4.332074 47 H 4.720076 6.816397 6.074735 4.766616 4.906495 48 H 3.315709 5.103966 4.705259 4.427660 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389045 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633541679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235016773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2404 1381. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1364 31. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000097 0.000005791 0.000002310 2 9 0.000002862 0.000004370 0.000002078 3 9 -0.000002862 -0.000002470 -0.000001248 4 8 -0.000001075 -0.000001382 -0.000000596 5 7 0.000004752 -0.000001142 0.000000001 6 7 0.000004808 -0.000003827 -0.000000711 7 7 0.000007353 -0.000003297 -0.000000325 8 7 -0.000001390 0.000001198 0.000000347 9 7 -0.000003644 -0.000007541 -0.000003336 10 6 0.000006277 -0.000004728 -0.000001147 11 6 0.000006614 -0.000000824 0.000000299 12 6 0.000003257 0.000000579 0.000000625 13 6 0.000000227 0.000000717 0.000000326 14 6 -0.000001134 0.000003218 0.000001065 15 6 -0.000004118 0.000003416 0.000000829 16 6 -0.000000944 0.000003232 0.000001165 17 6 -0.000000276 0.000004121 0.000001576 18 6 -0.000001130 0.000001789 0.000000490 19 6 -0.000003308 -0.000005903 -0.000002788 20 6 -0.000001629 -0.000000231 -0.000000286 21 6 -0.000000833 -0.000000031 -0.000000050 22 6 -0.000001342 -0.000001901 -0.000000895 23 6 -0.000002695 -0.000004023 -0.000001808 24 6 -0.000003476 -0.000004272 -0.000002029 25 6 -0.000002963 -0.000002375 -0.000001299 26 6 0.000000121 0.000000845 0.000000400 27 6 -0.000001261 -0.000000910 -0.000000561 28 6 -0.000001422 -0.000000705 -0.000000624 29 6 -0.000000102 0.000000989 0.000000480 30 6 0.000001416 0.000002735 0.000001162 31 6 0.000001481 0.000002667 0.000001073 32 1 0.000006668 -0.000006830 -0.000001816 33 1 0.000006979 0.000000868 0.000001168 34 1 -0.000001369 -0.000001189 -0.000000655 35 1 -0.000000119 0.000004828 0.000001855 36 1 0.000000149 0.000004950 0.000001922 37 1 0.000000179 0.000001634 0.000000649 38 1 -0.000000765 -0.000001683 -0.000000783 39 1 -0.000004484 -0.000005916 -0.000002835 40 1 -0.000003567 -0.000002547 -0.000001420 41 1 -0.000002328 -0.000002339 -0.000001152 42 1 -0.000000220 0.000001018 0.000000411 43 1 0.000002445 0.000004184 0.000001922 44 1 0.000004136 0.000002404 0.000001430 45 1 0.000003173 0.000000046 0.000000447 46 1 -0.000005133 0.000001787 0.000000087 47 1 -0.000005084 0.000005124 0.000001392 48 1 -0.000004320 0.000003551 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007541 RMS 0.000002834 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 0.000000041 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= 5.73D-11 DEPred=-6.20D-12 R=-9.24D+00 Trust test=-9.24D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.88409264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 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D101 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000029 0.000004 NO Predicted change in Energy=-1.647181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902627 8.103297 6.707139 2 9 0 -1.697551 11.031066 3.033312 3 9 0 2.321378 9.169073 -0.073992 4 8 0 1.177220 8.315215 4.492733 5 7 0 1.079581 11.286794 4.980644 6 7 0 2.365585 11.070338 5.324589 7 7 0 2.158127 13.025400 4.211689 8 7 0 -0.480596 7.326325 6.511785 9 7 0 3.577261 4.015135 12.028401 10 6 0 2.968208 12.140247 4.843199 11 6 0 0.976821 12.448665 4.315874 12 6 0 0.046920 10.313859 5.240961 13 6 0 0.063460 9.133613 4.239665 14 6 0 -1.258227 8.319404 4.395991 15 6 0 -1.262753 7.089752 3.487170 16 6 0 -1.428024 7.895498 5.824429 17 6 0 -2.170548 7.374876 8.072380 18 6 0 -0.877248 7.027817 7.795492 19 6 0 2.820838 4.525213 11.312925 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209545 6.270301 10.078507 22 6 0 0.686232 5.659426 10.933961 23 6 0 1.889849 5.153189 10.432457 24 6 0 2.181546 5.265144 9.070328 25 6 0 1.275835 5.875762 8.223200 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221437 9.171284 1.995201 28 6 0 1.317942 9.627571 0.693816 29 6 0 0.424516 10.533177 0.153486 30 6 0 -0.603800 11.000355 0.960233 31 6 0 -0.697587 10.542470 2.259110 32 1 0 4.028973 12.289553 4.958834 33 1 0 0.036855 12.824715 3.947771 34 1 0 0.991239 7.853622 5.328409 35 1 0 -2.085158 8.975308 4.125427 36 1 0 -2.727361 7.232288 8.982126 37 1 0 -1.127898 6.671743 10.482416 38 1 0 0.464220 5.577260 11.987849 39 1 0 3.110967 4.872886 8.683921 40 1 0 1.495138 5.957200 7.169200 41 1 0 1.937583 8.464203 2.381892 42 1 0 0.535072 10.864563 -0.868057 43 1 0 -1.328205 11.713672 0.596310 44 1 0 -0.907547 10.831570 5.209654 45 1 0 0.199251 9.921157 6.243410 46 1 0 -0.412452 6.452171 3.721740 47 1 0 -2.178380 6.518448 3.627679 48 1 0 -1.197892 7.387581 2.442200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646898 4.215456 4.784679 0.000000 5 N 5.382696 3.401465 5.619266 3.012951 0.000000 6 N 6.202325 4.664823 5.723762 3.113664 1.348688 7 N 7.487697 4.498021 5.767580 4.819441 2.185704 8 N 2.551095 5.225501 7.390483 2.793354 4.523700 9 N 9.328336 12.568156 13.213941 9.002065 10.430067 10 C 7.364642 5.125942 5.781439 4.238082 2.077062 11 C 6.296864 3.287373 5.642206 4.142083 1.342544 12 C 3.966874 2.903666 5.893422 2.414954 1.442483 13 C 3.993452 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789323 2.437371 3.822639 15 C 3.752954 3.991115 5.463649 2.909705 5.033106 16 C 1.731130 4.206515 7.104322 2.955820 4.301273 17 C 1.711847 6.243690 9.474172 4.990557 5.951914 18 C 2.538372 6.275130 8.760420 4.097127 5.467305 19 C 8.171536 11.458358 12.307591 7.973746 9.425961 20 C 3.975418 7.547002 9.488109 4.770621 6.242815 21 C 4.688143 8.632139 10.857334 6.107836 7.267410 22 C 6.059574 9.846684 11.669035 6.984533 8.201462 23 C 6.748997 10.107732 11.256066 6.766578 8.246206 24 C 6.283995 9.205369 9.943782 5.591599 7.362073 25 C 4.971911 7.896399 8.987906 4.458367 6.311255 26 C 5.204202 2.363694 3.615463 2.349699 2.869739 27 C 6.352233 3.613441 2.343382 2.640544 3.661745 28 C 7.503111 4.066477 1.344111 4.021673 4.602905 29 C 7.741096 3.611711 2.347469 4.931022 4.929351 30 C 6.834068 2.344118 3.602760 4.781272 4.368011 31 C 5.531431 1.355745 4.055088 3.669419 3.334530 32 H 8.284225 6.171264 6.163004 4.913768 3.115271 33 H 6.208579 2.657362 5.895536 4.683269 2.125866 34 H 4.138288 4.753231 5.717134 0.972631 3.451871 35 H 2.844977 2.359893 6.090175 3.348693 4.011226 36 H 2.442323 7.132995 10.547711 6.047573 6.851547 37 H 4.410411 8.649703 11.382967 6.625019 7.512733 38 H 6.752956 10.705185 12.721564 8.011338 9.059711 39 H 7.106795 9.642324 9.786814 5.758043 7.679779 40 H 4.915239 7.283060 7.966344 3.581171 5.776421 41 H 6.501204 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889149 43 H 7.270203 2.557605 4.499306 5.745327 5.020164 44 H 3.696794 2.323870 6.411456 3.345485 2.051426 45 H 3.625094 3.890306 6.706611 2.569114 2.057795 46 H 4.223718 4.805381 5.409526 2.567570 5.213883 47 H 3.538270 4.576919 6.401250 3.903426 5.931437 48 H 4.648449 3.724789 4.678696 3.272055 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850548 6.688255 0.000000 9 N 9.807402 12.012485 7.606788 0.000000 10 C 1.318938 1.355924 6.152420 10.863495 0.000000 11 C 2.201354 1.318696 5.760596 11.720486 2.082982 12 C 2.440382 3.587346 3.289168 9.909923 3.468117 13 C 3.198084 4.419776 2.953780 9.960423 4.223939 14 C 4.643485 5.818234 2.463230 10.008115 5.715032 15 C 5.690871 6.889069 3.133054 10.287450 6.726615 16 C 4.972014 6.463537 1.301552 8.865628 6.189311 17 C 6.464001 8.097579 2.300816 7.744370 7.716423 18 C 5.741367 7.617620 1.376351 6.843714 7.045601 19 C 8.882910 11.095941 6.465032 1.159422 9.993389 20 C 6.221072 8.289314 2.455748 5.377766 7.516397 21 C 7.229895 9.255094 3.729633 4.819519 8.483090 22 C 7.972656 10.080327 4.867821 3.501363 9.181821 23 C 7.831303 10.037013 5.070819 2.586418 9.012306 24 C 6.911202 9.155790 4.228665 3.501534 8.108915 25 C 6.047571 8.245482 2.849232 4.820586 7.316577 26 C 3.620661 4.165660 4.409836 11.310034 4.258090 27 C 4.000038 4.543612 5.167235 11.523926 4.469568 28 C 4.962177 4.962518 6.509933 12.848221 5.123895 29 C 5.549468 5.068096 7.178516 13.908208 5.571934 30 C 5.279181 4.722395 6.658334 13.739684 5.397779 31 C 4.365642 4.258241 5.336283 12.502778 4.761141 32 H 2.094545 2.144705 6.883422 10.892603 1.077444 33 H 3.224353 2.147027 6.088860 12.467548 3.140560 34 H 3.498014 5.418115 1.960795 8.143181 4.745418 35 H 5.063226 5.866528 3.314886 10.914362 6.005709 36 H 7.351620 8.954620 3.340567 7.705720 8.582441 37 H 7.625958 9.512567 4.075953 5.620156 8.859085 38 H 8.842405 10.900127 5.825735 3.483232 10.019420 39 H 7.088661 9.347312 4.861775 3.484065 8.221075 40 H 5.504948 7.690636 2.492032 5.631934 6.768330 41 H 3.954060 4.919483 4.919184 10.748855 4.542414 42 H 6.460804 5.753899 8.246986 14.916039 6.337663 43 H 6.034450 5.190964 7.413508 14.629551 6.056170 44 H 3.283841 3.899638 3.763586 10.633560 4.107116 45 H 2.618750 4.195403 2.695806 8.930743 3.814718 46 H 5.622640 7.074974 2.924575 9.531924 6.711240 47 H 6.651829 7.841351 3.442848 10.486472 7.718127 48 H 5.879560 6.795510 4.132770 11.228122 6.760844 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439419 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866890 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054120 4.644536 4.772175 3.903883 4.682898 18 C 6.703052 4.263541 4.238303 3.656494 4.325978 19 C 10.730341 8.835824 8.880963 8.881365 9.192117 20 C 7.544469 5.242687 5.249704 4.912689 5.438164 21 C 8.531564 6.310149 6.508853 6.131031 6.725062 22 C 9.485636 7.381241 7.567789 7.321302 7.829372 23 C 9.564005 7.548546 7.584864 7.508278 7.869319 24 C 8.698228 6.686569 6.541151 6.558199 6.809114 25 C 7.652428 5.486409 5.286965 5.200037 5.508918 26 C 3.289882 2.527691 1.516852 2.516199 3.004239 27 C 4.023255 3.635921 2.525856 3.555028 3.567906 28 C 4.603720 4.771060 3.793516 4.696174 4.572017 29 C 4.615150 5.106180 4.334281 5.072599 5.081093 30 C 3.981996 4.383987 3.832053 4.406837 4.702388 31 C 3.266114 3.081881 2.546893 3.134103 3.707939 32 H 3.123194 4.454179 5.118833 6.635764 7.563471 33 H 1.077242 2.824330 3.702721 4.709137 5.898384 34 H 4.705301 2.636693 1.919509 2.479204 3.009009 35 H 4.634242 2.753523 2.157468 1.089601 2.153845 36 H 7.918679 5.584714 5.821912 4.936883 5.688579 37 H 8.707980 6.489843 6.815577 6.306849 7.009021 38 H 10.312040 8.254090 8.534789 8.253635 8.805203 39 H 9.001491 7.130676 6.869681 7.025289 7.144938 40 H 7.109800 4.979550 4.552086 4.566368 4.737719 41 H 4.532029 3.894882 2.722456 3.780313 3.654163 42 H 5.438535 6.153184 5.413634 6.115878 6.037333 43 H 4.437174 5.042145 4.676266 5.095442 5.453623 44 H 2.639068 1.086283 2.183298 2.663833 4.134528 45 H 3.272355 1.087347 2.157234 2.846544 4.213214 46 H 6.183932 4.175127 2.772160 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818471 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257943 6.734673 27 C 4.828070 7.187820 6.530107 10.533947 7.362842 28 C 6.071540 8.466842 7.874730 11.876794 8.739044 29 C 6.522948 8.911684 8.507784 12.898491 9.517751 30 C 5.829227 8.135198 7.910537 12.682028 9.047038 31 C 4.500167 6.782137 6.560227 11.426210 7.714656 32 H 7.059447 8.501899 7.733271 10.105396 8.039365 33 H 5.474020 7.182324 7.017447 11.440183 8.010619 34 H 2.469944 4.213725 3.203076 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774061 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718417 2.721981 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756366 4.032716 2.677065 4.580232 2.144417 41 H 4.847865 7.102466 6.268456 9.800976 6.920218 42 H 7.580137 9.971446 9.579789 13.920791 10.586200 43 H 6.474693 8.684833 8.601675 13.554864 9.808990 44 H 3.044563 4.662522 4.599567 9.535246 5.743970 45 H 2.631894 3.929966 3.455318 7.854230 4.314604 46 H 2.745156 4.782296 4.140393 8.473100 5.014333 47 H 2.699076 4.526466 4.395801 9.382333 5.560905 48 H 3.427887 5.713593 5.374939 10.150522 6.475022 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999348 7.884730 6.674158 27 C 8.706506 9.618785 9.369053 8.138621 7.046374 28 C 10.083496 11.000264 10.732582 9.483804 8.412459 29 C 10.820359 11.833874 11.693961 10.504731 9.356096 30 C 10.279677 11.387052 11.407483 10.316222 9.085437 31 C 8.923709 10.050478 10.126341 9.084727 7.825785 32 H 8.967021 9.530721 9.244679 8.346238 7.705359 33 H 8.978138 10.028455 10.214551 9.380160 8.252412 34 H 5.149002 6.027416 5.843899 4.703085 3.517491 35 H 6.802510 8.064230 8.377823 7.511466 6.139642 36 H 2.909788 4.235111 5.267328 5.289122 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286208 9.086833 8.704981 7.418131 6.423302 42 H 11.894914 12.899765 12.734083 11.525445 10.396529 43 H 10.990621 12.148205 12.253392 11.212085 9.951465 44 H 6.708063 7.877747 8.206529 7.445294 6.197471 45 H 5.310728 6.356161 6.568087 5.796501 4.630747 46 H 6.362605 7.338371 7.212606 6.061786 4.842076 47 H 6.749153 7.894661 8.044838 7.085347 5.784760 48 H 7.780638 8.868283 8.852732 7.736757 6.467216 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138047 5.137020 5.711937 6.258461 6.254073 33 H 3.394585 4.308517 4.738263 4.449497 3.558667 34 H 3.181728 3.591587 4.973236 5.854998 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234981 8.256503 9.528796 9.938566 9.113650 37 H 8.326340 9.154229 10.513598 11.135863 10.472991 38 H 10.034453 10.646286 12.028676 12.830231 12.335272 39 H 8.100615 8.172241 9.469094 10.584150 10.535688 40 H 5.845244 6.097173 7.445376 8.444290 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899032 4.197836 5.176408 5.237200 4.263605 45 H 3.443741 4.433334 5.668832 6.124743 5.451744 46 H 3.360040 3.611662 4.716540 5.485212 5.324332 47 H 3.995923 4.610996 5.522541 5.912963 5.448125 48 H 2.664141 3.038841 3.795236 4.214877 3.949849 31 32 33 34 35 31 C 0.000000 32 H 5.716746 0.000000 33 H 2.932512 4.152789 0.000000 34 H 4.416178 5.389053 5.246787 0.000000 35 H 2.804370 7.004383 4.399140 3.488490 0.000000 36 H 7.763778 9.349378 8.016287 5.250114 5.199815 37 H 9.098926 9.416106 9.050817 5.696611 6.828914 38 H 10.984146 10.352265 10.832871 7.057459 8.936651 39 H 9.376964 8.350207 9.752583 4.963618 8.038000 40 H 7.066946 7.169709 7.724439 2.690511 5.584985 41 H 3.358331 5.064370 5.007875 3.154415 4.414022 42 H 3.376739 6.941945 5.223277 6.904350 5.947250 43 H 2.129389 6.932720 3.785511 6.532424 4.530594 44 H 2.972099 5.153431 2.541037 3.533789 2.451127 45 H 4.130980 4.682542 3.704993 2.395657 3.255611 46 H 4.353289 7.438527 6.392361 2.552606 3.054035 47 H 4.500942 8.579560 6.691691 3.836880 2.508507 48 H 3.199554 7.594925 5.775272 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175721 8.844692 10.138030 7.347786 5.422098 42 H 10.993772 12.213864 13.900897 11.566146 9.465804 43 H 9.610534 11.099381 13.062752 11.485297 9.182109 44 H 5.522509 6.719728 8.685243 7.982788 5.776868 45 H 4.826556 5.503562 7.206819 6.318167 4.271929 46 H 5.799918 6.801972 8.358384 6.287437 3.971005 47 H 5.429646 6.936457 8.818254 7.500043 5.133430 48 H 6.718186 8.072323 9.856941 7.990559 5.625205 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478374 7.181626 6.118493 1.767061 0.000000 46 H 3.371369 6.436866 6.187916 4.651681 4.332074 47 H 4.720074 6.816391 6.074731 4.766622 4.906486 48 H 3.315713 5.103957 4.705247 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629592812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231068023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000020 0.000009 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2919 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1212 314. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000150 0.000005780 0.000002197 2 9 0.000002917 0.000004363 0.000002043 3 9 -0.000002838 -0.000002471 -0.000001299 4 8 -0.000001111 -0.000001318 -0.000000691 5 7 0.000004999 -0.000001320 0.000000144 6 7 0.000004923 -0.000003751 -0.000001072 7 7 0.000007407 -0.000003055 -0.000000266 8 7 -0.000001534 0.000001354 0.000000346 9 7 -0.000003639 -0.000007532 -0.000003330 10 6 0.000006231 -0.000005077 -0.000000984 11 6 0.000006464 -0.000000691 0.000000295 12 6 0.000002995 0.000000432 0.000000584 13 6 0.000000371 0.000000692 0.000000375 14 6 -0.000001213 0.000003205 0.000001194 15 6 -0.000004120 0.000003455 0.000000887 16 6 -0.000000935 0.000003199 0.000001092 17 6 -0.000000258 0.000004086 0.000001502 18 6 -0.000001065 0.000001703 0.000000635 19 6 -0.000003382 -0.000005870 -0.000002817 20 6 -0.000001632 -0.000000220 -0.000000270 21 6 -0.000000909 0.000000004 -0.000000156 22 6 -0.000001307 -0.000001898 -0.000000937 23 6 -0.000002573 -0.000004067 -0.000001904 24 6 -0.000003511 -0.000004249 -0.000001970 25 6 -0.000002871 -0.000002408 -0.000001218 26 6 0.000000273 0.000000809 0.000000358 27 6 -0.000001215 -0.000000916 -0.000000594 28 6 -0.000001366 -0.000000872 -0.000000284 29 6 -0.000000037 0.000001002 0.000000301 30 6 0.000001378 0.000002807 0.000001137 31 6 0.000001294 0.000002743 0.000001297 32 1 0.000006701 -0.000006769 -0.000001885 33 1 0.000006926 0.000000882 0.000001204 34 1 -0.000001336 -0.000001192 -0.000000611 35 1 -0.000000151 0.000004852 0.000001850 36 1 0.000000144 0.000004946 0.000001964 37 1 0.000000176 0.000001607 0.000000656 38 1 -0.000000797 -0.000001700 -0.000000718 39 1 -0.000004519 -0.000005882 -0.000002827 40 1 -0.000003555 -0.000002550 -0.000001407 41 1 -0.000002407 -0.000002268 -0.000001201 42 1 -0.000000224 0.000001048 0.000000359 43 1 0.000002420 0.000004205 0.000001935 44 1 0.000004052 0.000002383 0.000001375 45 1 0.000003217 0.000000106 0.000000423 46 1 -0.000005135 0.000001780 0.000000080 47 1 -0.000005075 0.000005098 0.000001365 48 1 -0.000004318 0.000003536 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007532 RMS 0.000002834 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 0.000000058 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= 5.37D-11 DEPred=-1.65D-11 R=-3.26D+00 Trust test=-3.26D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-6.43805295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 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1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -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 0.000274 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.711838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902641 8.103257 6.707119 2 9 0 -1.697525 11.031084 3.033348 3 9 0 2.321359 9.169084 -0.074012 4 8 0 1.177219 8.315173 4.492709 5 7 0 1.079603 11.286769 4.980634 6 7 0 2.365628 11.070291 5.324490 7 7 0 2.158110 13.025406 4.211694 8 7 0 -0.480597 7.326321 6.511784 9 7 0 3.577260 4.015198 12.028443 10 6 0 2.968225 12.140220 4.843113 11 6 0 0.976808 12.448671 4.315923 12 6 0 0.046952 10.313826 5.240969 13 6 0 0.063469 9.133592 4.239660 14 6 0 -1.258228 8.319398 4.395986 15 6 0 -1.262773 7.089752 3.487157 16 6 0 -1.428026 7.895484 5.824422 17 6 0 -2.170564 7.374839 8.072363 18 6 0 -0.877256 7.027801 7.795486 19 6 0 2.820836 4.525261 11.312958 20 6 0 0.069059 6.385240 8.712454 21 6 0 -0.209572 6.270279 10.078504 22 6 0 0.686205 5.659419 10.933968 23 6 0 1.889845 5.153219 10.432480 24 6 0 2.181563 5.265195 9.070357 25 6 0 1.275850 5.875797 8.223219 26 6 0 0.192928 9.629563 2.812042 27 6 0 1.221431 9.171279 1.995189 28 6 0 1.317933 9.627584 0.693810 29 6 0 0.424517 10.533211 0.153500 30 6 0 -0.603787 11.000391 0.960261 31 6 0 -0.697572 10.542487 2.259131 32 1 0 4.028998 12.289516 4.958689 33 1 0 0.036821 12.824743 3.947894 34 1 0 0.991243 7.853587 5.328389 35 1 0 -2.085152 8.975314 4.125430 36 1 0 -2.727383 7.232241 8.982104 37 1 0 -1.127943 6.671691 10.482401 38 1 0 0.464177 5.577237 11.987851 39 1 0 3.111001 4.872965 8.683962 40 1 0 1.495170 5.957250 7.169224 41 1 0 1.937570 8.464182 2.381864 42 1 0 0.535071 10.864612 -0.868039 43 1 0 -1.328185 11.713724 0.596354 44 1 0 -0.907516 10.831536 5.209691 45 1 0 0.199309 9.921115 6.243410 46 1 0 -0.412481 6.452158 3.721721 47 1 0 -2.178407 6.518461 3.627662 48 1 0 -1.197908 7.387588 2.442189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849853 0.000000 3 F 8.626118 5.410560 0.000000 4 O 4.646910 4.215455 4.784680 0.000000 5 N 5.382729 3.401432 5.619252 3.012969 0.000000 6 N 6.202387 4.664770 5.723668 3.113655 1.348688 7 N 7.487716 4.497971 5.767594 4.819482 2.185704 8 N 2.551095 5.225486 7.390496 2.793357 4.523692 9 N 9.328335 12.568125 13.213979 9.002071 10.430036 10 C 7.364690 5.125882 5.781367 4.238098 2.077062 11 C 6.296870 3.287341 5.642255 4.142128 1.342544 12 C 3.966902 2.903662 5.893419 2.414956 1.442484 13 C 3.993464 2.856005 4.868993 1.405091 2.493540 14 C 2.844670 3.066432 5.789326 2.437370 3.822638 15 C 3.752934 3.991121 5.463657 2.909699 5.033105 16 C 1.731130 4.206508 7.104328 2.955825 4.301279 17 C 1.711847 6.243682 9.474182 4.990571 5.951939 18 C 2.538372 6.275115 8.760435 4.097136 5.467311 19 C 8.171536 11.458328 12.307626 7.973752 9.425933 20 C 3.975418 7.546981 9.488130 4.770629 6.242809 21 C 4.688140 8.632120 10.857360 6.107854 7.267422 22 C 6.059572 9.846662 11.669065 6.984550 8.201464 23 C 6.748997 10.107704 11.256099 6.766585 8.246184 24 C 6.283997 9.205340 9.943811 5.591595 7.362031 25 C 4.971914 7.896373 8.987929 4.458361 6.311219 26 C 5.204208 2.363694 3.615463 2.349700 2.869724 27 C 6.352238 3.613441 2.343382 2.640545 3.661734 28 C 7.503113 4.066477 1.344111 4.021673 4.602886 29 C 7.741097 3.611712 2.347469 4.931022 4.929321 30 C 6.834069 2.344119 3.602761 4.781272 4.367976 31 C 5.531434 1.355745 4.055088 3.669419 3.334499 32 H 8.284286 6.171196 6.162889 4.913775 3.115271 33 H 6.208558 2.657361 5.895649 4.683327 2.125867 34 H 4.138305 4.753228 5.717139 0.972631 3.451881 35 H 2.844976 2.359891 6.090172 3.348692 4.011218 36 H 2.442323 7.132988 10.547720 6.047589 6.851577 37 H 4.410407 8.649689 11.382993 6.625045 7.512766 38 H 6.752952 10.705164 12.721597 8.011359 9.059724 39 H 7.106798 9.642292 9.786842 5.758030 7.679719 40 H 4.915245 7.283033 7.966363 3.581149 5.776365 41 H 6.501211 4.497481 2.583701 2.248556 3.931502 42 H 8.765042 4.498113 2.587686 5.970730 5.889118 43 H 7.270202 2.557606 4.499306 5.745327 5.020124 44 H 3.696799 2.323877 6.411466 3.345484 2.051425 45 H 3.625152 3.890310 6.706599 2.569107 2.057798 46 H 4.223698 4.805388 5.409543 2.567566 5.213889 47 H 3.538241 4.576923 6.401257 3.903423 5.931436 48 H 4.648433 3.724801 4.678700 3.272044 5.180190 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850564 6.688255 0.000000 9 N 9.807415 12.012469 7.606791 0.000000 10 C 1.318937 1.355924 6.152435 10.863512 0.000000 11 C 2.201354 1.318697 5.760582 11.720443 2.082982 12 C 2.440383 3.587347 3.289144 9.909874 3.468118 13 C 3.198061 4.419787 2.953774 9.960413 4.223929 14 C 4.643475 5.818233 2.463232 10.008121 5.715025 15 C 5.690850 6.889077 3.133070 10.287486 6.726603 16 C 4.972036 6.463541 1.301551 8.865630 6.189328 17 C 6.464071 8.097598 2.300816 7.744369 7.716481 18 C 5.741414 7.617629 1.376351 6.843714 7.045641 19 C 8.882927 11.095928 6.465035 1.159422 9.993409 20 C 6.221111 8.289316 2.455749 5.377766 7.516432 21 C 7.229967 9.255113 3.729634 4.819518 8.483155 22 C 7.972718 10.080338 4.867823 3.501363 9.181879 23 C 7.831326 10.037005 5.070821 2.586418 9.012331 24 C 6.911190 9.155765 4.228667 3.501534 8.108909 25 C 6.047562 8.245460 2.849234 4.820586 7.316573 26 C 3.620596 4.165660 4.409835 11.310033 4.258043 27 C 3.999960 4.543629 5.167243 11.523944 4.469516 28 C 4.962083 4.962520 6.509942 12.848243 5.123819 29 C 5.549369 5.068068 7.178520 13.908219 5.571839 30 C 5.279091 4.722349 6.658331 13.739678 5.397687 31 C 4.365569 4.258205 5.336277 12.502766 4.761070 32 H 2.094546 2.144705 6.883448 10.892650 1.077444 33 H 3.224354 2.147026 6.088833 12.467480 3.140560 34 H 3.498018 5.418145 1.960802 8.143183 4.745437 35 H 5.063211 5.866511 3.314884 10.914361 6.005690 36 H 7.351703 8.954642 3.340567 7.705718 8.582509 37 H 7.626058 9.512602 4.075954 5.620155 8.859175 38 H 8.842485 10.900148 5.825736 3.483232 10.019495 39 H 7.088616 9.347270 4.861778 3.484066 8.221040 40 H 5.504900 7.690598 2.492035 5.631933 6.768294 41 H 3.953996 4.919521 4.919196 10.748885 4.542384 42 H 6.460701 5.753866 8.246991 14.916053 6.337560 43 H 6.034362 5.190900 7.413503 14.629537 6.056071 44 H 3.283847 3.899631 3.763541 10.633488 4.107116 45 H 2.618770 4.195401 2.695784 8.930679 3.814729 46 H 5.622625 7.074999 2.924594 9.531969 6.711241 47 H 6.651815 7.841353 3.442870 10.486522 7.718117 48 H 5.879519 6.795513 4.132782 11.228157 6.760814 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439441 1.547852 0.000000 14 C 4.696030 2.528881 1.560203 0.000000 15 C 5.866906 3.896908 2.549992 1.529058 0.000000 16 C 5.365660 2.892120 2.503785 1.499654 2.477765 17 C 7.054117 4.644547 4.772183 3.903882 4.682891 18 C 6.703040 4.263529 4.238303 3.656495 4.325986 19 C 10.730302 8.835778 8.880954 8.881370 9.192151 20 C 7.544447 5.242660 5.249700 4.912692 5.438183 21 C 8.531551 6.310137 6.508856 6.131033 6.725074 22 C 9.485616 7.381218 7.567789 7.321305 7.829390 23 C 9.563971 7.548504 7.584856 7.508283 7.869350 24 C 8.698184 6.686513 6.541135 6.558205 6.809154 25 C 7.652389 5.486356 5.286949 5.200043 5.508954 26 C 3.289909 2.527689 1.516852 2.516200 3.004244 27 C 4.023301 3.635919 2.525856 3.555030 3.567911 28 C 4.603760 4.771056 3.793516 4.696176 4.572026 29 C 4.615168 5.106175 4.334281 5.072602 5.081105 30 C 3.981993 4.383982 3.832053 4.406839 4.702400 31 C 3.266111 3.081876 2.546893 3.134104 3.707948 32 H 3.123195 4.454180 5.118816 6.635754 7.563451 33 H 1.077242 2.824331 3.702760 4.709148 5.898418 34 H 4.705326 2.636684 1.919507 2.479208 3.009014 35 H 4.634231 2.753527 2.157469 1.089601 2.153844 36 H 7.918676 5.584729 5.821921 4.936882 5.688570 37 H 8.707981 6.489849 6.815588 6.306850 7.009022 38 H 10.312026 8.254076 8.534793 8.253637 8.805217 39 H 9.001437 7.130607 6.869658 7.025296 7.144986 40 H 7.109752 4.979484 4.552061 4.566376 4.737766 41 H 4.532086 3.894881 2.722456 3.780314 3.654165 42 H 5.438551 6.153178 5.413634 6.115881 6.037346 43 H 4.437154 5.042139 4.676266 5.095444 5.453635 44 H 2.639057 1.086283 2.183297 2.663823 4.134523 45 H 3.272347 1.087347 2.157235 2.846557 4.213221 46 H 6.183961 4.175126 2.772161 2.157894 1.088367 47 H 6.752517 4.686127 3.498494 2.163429 1.088348 48 H 5.818490 4.236238 2.805441 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014986 2.496360 3.708415 1.398908 22 C 5.964681 4.392332 3.763901 2.446753 2.417190 23 C 6.305751 5.195448 4.257305 1.426996 2.791349 24 C 5.521200 4.938380 3.753458 2.446515 2.417699 25 C 4.140569 3.761337 2.479100 3.709100 1.398295 26 C 3.835225 6.191999 5.722688 10.257942 6.734673 27 C 4.828075 7.187828 6.530117 10.533965 7.362854 28 C 6.071544 8.466848 7.874740 11.876815 8.739057 29 C 6.522950 8.911686 8.507788 12.898500 9.517757 30 C 5.829227 8.135196 7.910534 12.682023 9.047034 31 C 4.500165 6.782135 6.560222 11.426198 7.714648 32 H 7.059471 8.501976 7.733329 10.105446 8.039424 33 H 5.474005 7.182287 7.017409 11.440118 8.010572 34 H 2.469953 4.213741 3.203088 7.088034 3.802415 35 H 2.117645 4.259941 4.326792 9.774060 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825400 2.718411 2.721980 4.570541 2.155825 38 H 6.851464 5.050176 4.634599 2.667578 3.396647 39 H 6.157545 5.876083 4.619405 2.667717 3.397234 40 H 3.756371 4.032720 2.677067 4.580231 2.144418 41 H 4.847872 7.102479 6.268471 9.801005 6.920238 42 H 7.580139 9.971448 9.579793 13.920804 10.586207 43 H 6.474691 8.684828 8.601669 13.554851 9.808981 44 H 3.044541 4.662504 4.599527 9.535177 5.743918 45 H 2.631910 3.929999 3.455314 7.854169 4.314574 46 H 2.745155 4.782288 4.140403 8.473143 5.014357 47 H 2.699077 4.526457 4.395813 9.382380 5.560931 48 H 3.427888 5.713587 5.374947 10.150555 6.475039 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015501 9.053785 8.999347 7.884724 6.674152 27 C 8.706523 9.618804 9.369070 8.138633 7.046383 28 C 10.083514 11.000284 10.732601 9.483819 8.412471 29 C 10.820367 11.833883 11.693970 10.504739 9.356101 30 C 10.279675 11.387049 11.407478 10.316216 9.085431 31 C 8.923704 10.050471 10.126330 9.084714 7.825773 32 H 8.967117 9.530813 9.244733 8.346252 7.705372 33 H 8.978089 10.028399 10.214491 9.380102 8.252359 34 H 5.149020 6.027431 5.843904 4.703079 3.517484 35 H 6.802507 8.064227 8.377821 7.511467 6.139643 36 H 2.909783 4.235107 5.267326 5.289122 4.294383 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286235 9.086863 8.705008 7.418152 6.423319 42 H 11.894923 12.899776 12.734094 11.525455 10.396538 43 H 10.990612 12.148194 12.253380 11.212073 9.951455 44 H 6.708020 7.877695 8.206464 7.445221 6.197402 45 H 5.310719 6.356135 6.568033 5.796426 4.630678 46 H 6.362620 7.338395 7.212644 6.061835 4.842121 47 H 6.749167 7.894685 8.044881 7.085403 5.784812 48 H 7.780648 8.868301 8.852761 7.736794 6.467248 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398447 1.382430 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783550 2.376679 1.387995 0.000000 31 C 1.390011 2.373279 2.711004 2.385970 1.380412 32 H 5.137984 5.136942 5.711825 6.258333 6.253956 33 H 3.394658 4.308614 4.738368 4.449590 3.558734 34 H 3.181729 3.591591 4.973240 5.855001 5.614895 35 H 2.709737 3.938251 4.876727 4.949920 4.039019 36 H 7.234986 8.256512 9.528802 9.938568 9.113648 37 H 8.326350 9.154249 10.513617 11.135873 10.472991 38 H 10.034460 10.646308 12.028698 12.830242 12.335270 39 H 8.100605 8.172249 9.469109 10.584156 10.535680 40 H 5.845233 6.097176 7.445385 8.444294 8.269832 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899040 4.197844 5.176418 5.237210 4.263615 45 H 3.443738 4.433325 5.668822 6.124735 5.451740 46 H 3.360050 3.611676 4.716557 5.485231 5.324348 47 H 3.995926 4.610999 5.522548 5.912972 5.448134 48 H 2.664144 3.038842 3.795243 4.214890 3.949865 31 32 33 34 35 31 C 0.000000 32 H 5.716659 0.000000 33 H 2.932566 4.152789 0.000000 34 H 4.416178 5.389072 5.246816 0.000000 35 H 2.804368 7.004362 4.399135 3.488494 0.000000 36 H 7.763776 9.349470 8.016244 5.250132 5.199812 37 H 9.098925 9.416230 9.050774 5.696636 6.828910 38 H 10.984141 10.352379 10.832815 7.057478 8.936647 39 H 9.376948 8.350185 9.752522 4.963602 8.038002 40 H 7.066932 7.169682 7.724390 2.690485 5.584989 41 H 3.358331 5.064315 5.007972 3.154421 4.414020 42 H 3.376739 6.941804 5.223368 6.904353 5.947247 43 H 2.129389 6.932598 3.785555 6.532424 4.530592 44 H 2.972108 5.153434 2.541018 3.533774 2.451123 45 H 4.130978 4.682558 3.704976 2.395641 3.255632 46 H 4.353302 7.438520 6.392407 2.552612 3.054035 47 H 4.500948 8.579545 6.691710 3.836889 2.508506 48 H 3.199567 7.594881 5.775323 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263474 0.000000 38 H 4.686108 2.449297 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768868 4.285825 4.942319 2.465971 0.000000 41 H 8.175735 8.844721 10.138063 7.347803 5.422107 42 H 10.993773 12.213873 13.900909 11.566156 9.465812 43 H 9.610528 11.099375 13.062742 11.485284 9.182099 44 H 5.522495 6.719701 8.685198 7.982707 5.776793 45 H 4.826595 5.503581 7.206804 6.318074 4.271840 46 H 5.799908 6.801976 8.358404 6.287496 3.971063 47 H 5.429632 6.936454 8.818271 7.500111 5.133497 48 H 6.718178 8.072324 9.856955 7.990604 5.625247 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657841 6.246675 4.715728 0.000000 45 H 4.478364 7.181618 6.118490 1.767061 0.000000 46 H 3.371379 6.436886 6.187933 4.651674 4.332074 47 H 4.720075 6.816402 6.074740 4.766613 4.906499 48 H 3.315707 5.103971 4.705266 4.427660 4.777055 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389047 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6636374520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6237849549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000031 -0.000016 0.000016 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2407 2173. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000125 0.000005763 0.000002333 2 9 0.000002963 0.000004299 0.000002020 3 9 -0.000002776 -0.000002509 -0.000001305 4 8 -0.000001075 -0.000001411 -0.000000669 5 7 0.000004432 -0.000001458 0.000000052 6 7 0.000004332 -0.000003661 -0.000000739 7 7 0.000007776 -0.000003216 -0.000000438 8 7 -0.000001377 0.000001253 0.000000249 9 7 -0.000003627 -0.000007580 -0.000003328 10 6 0.000006403 -0.000004411 -0.000001270 11 6 0.000006722 -0.000001228 0.000000582 12 6 0.000003394 0.000000760 0.000000627 13 6 0.000000107 0.000000938 0.000000314 14 6 -0.000001099 0.000003171 0.000001011 15 6 -0.000004105 0.000003408 0.000000782 16 6 -0.000000897 0.000003285 0.000001188 17 6 -0.000000267 0.000004177 0.000001647 18 6 -0.000001197 0.000001780 0.000000459 19 6 -0.000003330 -0.000005854 -0.000002807 20 6 -0.000001645 -0.000000234 -0.000000315 21 6 -0.000000814 -0.000000031 0.000000027 22 6 -0.000001303 -0.000001923 -0.000000886 23 6 -0.000002728 -0.000004033 -0.000001744 24 6 -0.000003457 -0.000004289 -0.000002000 25 6 -0.000002973 -0.000002370 -0.000001343 26 6 -0.000000036 0.000000897 0.000000347 27 6 -0.000001424 -0.000000846 -0.000000384 28 6 -0.000001428 -0.000000669 -0.000000695 29 6 -0.000000167 0.000001014 0.000000488 30 6 0.000001353 0.000002688 0.000001364 31 6 0.000001647 0.000002506 0.000001082 32 1 0.000006644 -0.000006829 -0.000001804 33 1 0.000006934 0.000000905 0.000001130 34 1 -0.000001371 -0.000001222 -0.000000631 35 1 -0.000000075 0.000004796 0.000001868 36 1 0.000000141 0.000004929 0.000001906 37 1 0.000000176 0.000001642 0.000000632 38 1 -0.000000761 -0.000001675 -0.000000822 39 1 -0.000004489 -0.000005930 -0.000002845 40 1 -0.000003581 -0.000002548 -0.000001444 41 1 -0.000002269 -0.000002376 -0.000001133 42 1 -0.000000205 0.000001017 0.000000389 43 1 0.000002452 0.000004180 0.000001901 44 1 0.000004272 0.000002397 0.000001469 45 1 0.000003149 0.000000053 0.000000373 46 1 -0.000005141 0.000001786 0.000000081 47 1 -0.000005092 0.000005121 0.000001394 48 1 -0.000004315 0.000003539 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007776 RMS 0.000002836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000081 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= -6.46D-11 DEPred=-3.71D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.28288731D-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: 0.41952 0.58048 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 3.27136 0.00000 -0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 -0.00000 0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 0.00000 2.56233 R12 2.49198 0.00000 -0.00000 0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 0.00000 2.45958 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 -0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 -0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 -0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77038 0.00000 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-0.00000 -0.00141 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 -0.00000 0.00537 D101 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 -0.00000 0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02860 D106 -3.13393 0.00000 0.00000 -0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 -0.00000 0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 -0.00000 0.00000 -0.00000 0.00093 D112 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 -0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 -0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.735281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902633 8.103280 6.707131 2 9 0 -1.697541 11.031073 3.033326 3 9 0 2.321370 9.169077 -0.074000 4 8 0 1.177219 8.315198 4.492723 5 7 0 1.079590 11.286784 4.980639 6 7 0 2.365603 11.070319 5.324547 7 7 0 2.158120 13.025403 4.211690 8 7 0 -0.480596 7.326324 6.511785 9 7 0 3.577260 4.015160 12.028418 10 6 0 2.968215 12.140236 4.843162 11 6 0 0.976816 12.448668 4.315894 12 6 0 0.046933 10.313846 5.240964 13 6 0 0.063464 9.133605 4.239663 14 6 0 -1.258228 8.319402 4.395989 15 6 0 -1.262761 7.089752 3.487165 16 6 0 -1.428025 7.895493 5.824427 17 6 0 -2.170555 7.374860 8.072373 18 6 0 -0.877251 7.027811 7.795489 19 6 0 2.820837 4.525232 11.312939 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209557 6.270290 10.078505 22 6 0 0.686220 5.659422 10.933964 23 6 0 1.889848 5.153201 10.432467 24 6 0 2.181554 5.265166 9.070340 25 6 0 1.275842 5.875778 8.223208 26 6 0 0.192924 9.629565 2.812042 27 6 0 1.221434 9.171282 1.995196 28 6 0 1.317938 9.627576 0.693813 29 6 0 0.424517 10.533190 0.153492 30 6 0 -0.603795 11.000370 0.960244 31 6 0 -0.697581 10.542477 2.259119 32 1 0 4.028984 12.289537 4.958773 33 1 0 0.036841 12.824727 3.947822 34 1 0 0.991241 7.853608 5.328401 35 1 0 -2.085156 8.975311 4.125429 36 1 0 -2.727371 7.232267 8.982117 37 1 0 -1.127918 6.671719 10.482410 38 1 0 0.464201 5.577247 11.987849 39 1 0 3.110982 4.872921 8.683938 40 1 0 1.495153 5.957223 7.169211 41 1 0 1.937577 8.464194 2.381881 42 1 0 0.535071 10.864583 -0.868050 43 1 0 -1.328197 11.713693 0.596328 44 1 0 -0.907534 10.831557 5.209669 45 1 0 0.199275 9.921141 6.243410 46 1 0 -0.412464 6.452166 3.721732 47 1 0 -2.178391 6.518453 3.627673 48 1 0 -1.197899 7.387585 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646903 4.215455 4.784679 0.000000 5 N 5.382711 3.401451 5.619260 3.012959 0.000000 6 N 6.202352 4.664801 5.723722 3.113660 1.348688 7 N 7.487706 4.498001 5.767585 4.819458 2.185705 8 N 2.551095 5.225495 7.390488 2.793355 4.523697 9 N 9.328335 12.568144 13.213957 9.002068 10.430055 10 C 7.364663 5.125917 5.781408 4.238088 2.077062 11 C 6.296868 3.287360 5.642226 4.142102 1.342544 12 C 3.966886 2.903665 5.893421 2.414955 1.442483 13 C 3.993457 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437371 3.822639 15 C 3.752945 3.991117 5.463652 2.909702 5.033106 16 C 1.731130 4.206512 7.104324 2.955822 4.301275 17 C 1.711847 6.243687 9.474176 4.990563 5.951925 18 C 2.538372 6.275124 8.760426 4.097131 5.467308 19 C 8.171536 11.458346 12.307605 7.973748 9.425950 20 C 3.975418 7.546994 9.488118 4.770624 6.242813 21 C 4.688142 8.632132 10.857345 6.107844 7.267417 22 C 6.059573 9.846676 11.669047 6.984541 8.201464 23 C 6.748997 10.107721 11.256080 6.766581 8.246198 24 C 6.283996 9.205357 9.943794 5.591597 7.362055 25 C 4.971912 7.896388 8.987915 4.458364 6.311240 26 C 5.204204 2.363694 3.615463 2.349699 2.869733 27 C 6.352235 3.613441 2.343382 2.640544 3.661740 28 C 7.503112 4.066477 1.344111 4.021673 4.602897 29 C 7.741097 3.611712 2.347469 4.931022 4.929338 30 C 6.834069 2.344119 3.602760 4.781272 4.367997 31 C 5.531433 1.355745 4.055088 3.669419 3.334518 32 H 8.284251 6.171236 6.162956 4.913770 3.115271 33 H 6.208571 2.657362 5.895583 4.683293 2.125866 34 H 4.138295 4.753230 5.717136 0.972631 3.451875 35 H 2.844977 2.359892 6.090174 3.348693 4.011223 36 H 2.442323 7.132993 10.547714 6.047580 6.851560 37 H 4.410409 8.649698 11.382978 6.625031 7.512749 38 H 6.752955 10.705177 12.721578 8.011347 9.059719 39 H 7.106796 9.642310 9.786825 5.758038 7.679754 40 H 4.915242 7.283048 7.966351 3.581161 5.776397 41 H 6.501207 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889136 43 H 7.270202 2.557605 4.499306 5.745326 5.020147 44 H 3.696797 2.323872 6.411460 3.345485 2.051426 45 H 3.625119 3.890308 6.706606 2.569111 2.057796 46 H 4.223710 4.805384 5.409532 2.567568 5.213886 47 H 3.538257 4.576921 6.401253 3.903424 5.931436 48 H 4.648442 3.724794 4.678698 3.272050 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850554 6.688255 0.000000 9 N 9.807408 12.012479 7.606789 0.000000 10 C 1.318938 1.355924 6.152426 10.863503 0.000000 11 C 2.201354 1.318697 5.760590 11.720469 2.082982 12 C 2.440383 3.587347 3.289158 9.909903 3.468117 13 C 3.198075 4.419780 2.953778 9.960419 4.223935 14 C 4.643481 5.818234 2.463231 10.008117 5.715029 15 C 5.690862 6.889072 3.133061 10.287464 6.726610 16 C 4.972023 6.463539 1.301552 8.865629 6.189318 17 C 6.464031 8.097588 2.300816 7.744369 7.716448 18 C 5.741387 7.617625 1.376351 6.843714 7.045619 19 C 8.882918 11.095937 6.465033 1.159422 9.993398 20 C 6.221089 8.289316 2.455748 5.377765 7.516412 21 C 7.229927 9.255104 3.729633 4.819518 8.483120 22 C 7.972684 10.080334 4.867822 3.501363 9.181847 23 C 7.831314 10.037011 5.070820 2.586418 9.012317 24 C 6.911197 9.155780 4.228666 3.501534 8.108912 25 C 6.047567 8.245473 2.849233 4.820586 7.316575 26 C 3.620634 4.165660 4.409835 11.310034 4.258070 27 C 4.000005 4.543619 5.167238 11.523934 4.469546 28 C 4.962137 4.962518 6.509937 12.848230 5.123863 29 C 5.549427 5.068084 7.178517 13.908213 5.571894 30 C 5.279144 4.722376 6.658332 13.739681 5.397741 31 C 4.365612 4.258226 5.336280 12.502773 4.761111 32 H 2.094545 2.144705 6.883432 10.892624 1.077444 33 H 3.224353 2.147027 6.088849 12.467521 3.140560 34 H 3.498016 5.418128 1.960798 8.143182 4.745426 35 H 5.063220 5.866521 3.314885 10.914362 6.005701 36 H 7.351656 8.954631 3.340567 7.705719 8.582471 37 H 7.626003 9.512585 4.075954 5.620156 8.859125 38 H 8.842441 10.900139 5.825735 3.483232 10.019454 39 H 7.088642 9.347294 4.861776 3.484066 8.221059 40 H 5.504927 7.690619 2.492033 5.631934 6.768314 41 H 3.954033 4.919498 4.919189 10.748867 4.542401 42 H 6.460761 5.753885 8.246988 14.916045 6.337620 43 H 6.034414 5.190938 7.413506 14.629546 6.056129 44 H 3.283844 3.899635 3.763568 10.633531 4.107116 45 H 2.618759 4.195402 2.695797 8.930717 3.814723 46 H 5.622633 7.074984 2.924583 9.531942 6.711240 47 H 6.651823 7.841352 3.442857 10.486492 7.718122 48 H 5.879543 6.795511 4.132775 11.228136 6.760832 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439429 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866897 3.896908 2.549992 1.529058 0.000000 16 C 5.365663 2.892121 2.503784 1.499654 2.477765 17 C 7.054120 4.644542 4.772179 3.903883 4.682895 18 C 6.703048 4.263536 4.238303 3.656494 4.325981 19 C 10.730326 8.835806 8.880959 8.881367 9.192131 20 C 7.544461 5.242676 5.249703 4.912691 5.438172 21 C 8.531561 6.310145 6.508855 6.131032 6.725067 22 C 9.485629 7.381233 7.567789 7.321303 7.829379 23 C 9.563992 7.548529 7.584861 7.508280 7.869332 24 C 8.698210 6.686546 6.541144 6.558201 6.809130 25 C 7.652412 5.486387 5.286958 5.200039 5.508933 26 C 3.289893 2.527690 1.516852 2.516199 3.004241 27 C 4.023274 3.635920 2.525856 3.555029 3.567908 28 C 4.603737 4.771058 3.793516 4.696174 4.572021 29 C 4.615157 5.106178 4.334281 5.072600 5.081098 30 C 3.981995 4.383985 3.832053 4.406837 4.702393 31 C 3.266113 3.081879 2.546893 3.134103 3.707942 32 H 3.123194 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824330 3.702737 4.709141 5.898399 34 H 4.705311 2.636689 1.919508 2.479206 3.009011 35 H 4.634237 2.753524 2.157469 1.089601 2.153845 36 H 7.918679 5.584722 5.821917 4.936883 5.688575 37 H 8.707983 6.489847 6.815582 6.306850 7.009021 38 H 10.312037 8.254086 8.534791 8.253636 8.805208 39 H 9.001468 7.130647 6.869671 7.025292 7.144958 40 H 7.109779 4.979522 4.552075 4.566372 4.737739 41 H 4.532053 3.894882 2.722456 3.780313 3.654164 42 H 5.438542 6.153182 5.413634 6.115879 6.037338 43 H 4.437166 5.042142 4.676266 5.095443 5.453628 44 H 2.639064 1.086283 2.183298 2.663829 4.134526 45 H 3.272351 1.087347 2.157234 2.846550 4.213217 46 H 6.183944 4.175126 2.772160 2.157894 1.088367 47 H 6.752513 4.686126 3.498494 2.163429 1.088348 48 H 5.818479 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446752 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191996 5.722687 10.257943 6.734673 27 C 4.828072 7.187823 6.530111 10.533954 7.362847 28 C 6.071542 8.466844 7.874734 11.876803 8.739050 29 C 6.522949 8.911685 8.507785 12.898495 9.517753 30 C 5.829227 8.135197 7.910536 12.682026 9.047037 31 C 4.500166 6.782136 6.560226 11.426205 7.714653 32 H 7.059457 8.501932 7.733296 10.105418 8.039390 33 H 5.474014 7.182310 7.017432 11.440157 8.010600 34 H 2.469948 4.213732 3.203081 7.088032 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718414 2.721980 4.570541 2.155825 38 H 6.851464 5.050178 4.634599 2.667578 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032718 2.677066 4.580231 2.144417 41 H 4.847868 7.102472 6.268462 9.800988 6.920226 42 H 7.580138 9.971447 9.579791 13.920797 10.586203 43 H 6.474692 8.684831 8.601673 13.554859 9.808986 44 H 3.044554 4.662516 4.599551 9.535218 5.743950 45 H 2.631901 3.929980 3.455317 7.854205 4.314593 46 H 2.745155 4.782292 4.140397 8.473118 5.014343 47 H 2.699076 4.526462 4.395805 9.382352 5.560915 48 H 3.427887 5.713590 5.374942 10.150536 6.475029 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015498 9.053783 8.999348 7.884727 6.674155 27 C 8.706513 9.618793 9.369060 8.138626 7.046378 28 C 10.083504 11.000272 10.732590 9.483810 8.412463 29 C 10.820363 11.833878 11.693965 10.504734 9.356097 30 C 10.279677 11.387051 11.407482 10.316219 9.085434 31 C 8.923707 10.050476 10.126337 9.084721 7.825780 32 H 8.967063 9.530761 9.244703 8.346243 7.705364 33 H 8.978120 10.028433 10.214527 9.380136 8.252390 34 H 5.149010 6.027423 5.843902 4.703083 3.517488 35 H 6.802509 8.064229 8.377822 7.511467 6.139642 36 H 2.909786 4.235109 5.267327 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286219 9.086846 8.704992 7.418140 6.423309 42 H 11.894918 12.899770 12.734087 11.525449 10.396532 43 H 10.990618 12.148201 12.253387 11.212080 9.951461 44 H 6.708047 7.877727 8.206503 7.445264 6.197443 45 H 5.310726 6.356151 6.568066 5.796470 4.630719 46 H 6.362611 7.338381 7.212621 6.061807 4.842095 47 H 6.749158 7.894670 8.044856 7.085370 5.784782 48 H 7.780642 8.868290 8.852744 7.736773 6.467229 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138021 5.136987 5.711890 6.258407 6.254024 33 H 3.394616 4.308557 4.738307 4.449536 3.558695 34 H 3.181728 3.591588 4.973238 5.854999 5.614894 35 H 2.709738 3.938253 4.876728 4.949922 4.039020 36 H 7.234984 8.256507 9.528799 9.938567 9.113650 37 H 8.326345 9.154238 10.513606 11.135868 10.472992 38 H 10.034456 10.646295 12.028685 12.830236 12.335272 39 H 8.100611 8.172244 9.469100 10.584151 10.535684 40 H 5.845239 6.097173 7.445379 8.444291 8.269835 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197839 5.176412 5.237204 4.263609 45 H 3.443740 4.433330 5.668828 6.124740 5.451742 46 H 3.360044 3.611668 4.716547 5.485220 5.324338 47 H 3.995924 4.610997 5.522544 5.912967 5.448128 48 H 2.664142 3.038842 3.795239 4.214882 3.949855 31 32 33 34 35 31 C 0.000000 32 H 5.716710 0.000000 33 H 2.932535 4.152789 0.000000 34 H 4.416178 5.389061 5.246799 0.000000 35 H 2.804369 7.004374 4.399138 3.488491 0.000000 36 H 7.763777 9.349418 8.016271 5.250122 5.199814 37 H 9.098927 9.416161 9.050802 5.696622 6.828913 38 H 10.984145 10.352315 10.832850 7.057467 8.936650 39 H 9.376957 8.350197 9.752557 4.963611 8.038001 40 H 7.066940 7.169696 7.724418 2.690499 5.584986 41 H 3.358331 5.064346 5.007915 3.154417 4.414021 42 H 3.376739 6.941886 5.223315 6.904351 5.947249 43 H 2.129389 6.932670 3.785529 6.532424 4.530593 44 H 2.972102 5.153432 2.541029 3.533783 2.451126 45 H 4.130979 4.682549 3.704986 2.395651 3.255620 46 H 4.353294 7.438523 6.392380 2.552609 3.054035 47 H 4.500945 8.579554 6.691699 3.836884 2.508507 48 H 3.199559 7.594906 5.775293 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304109 4.943526 4.291544 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175726 8.844705 10.138044 7.347792 5.422100 42 H 10.993773 12.213868 13.900902 11.566149 9.465807 43 H 9.610532 11.099380 13.062749 11.485291 9.182104 44 H 5.522505 6.719719 8.685226 7.982754 5.776837 45 H 4.826574 5.503572 7.206815 6.318128 4.271891 46 H 5.799914 6.801973 8.358392 6.287462 3.971030 47 H 5.429639 6.936455 8.818260 7.500071 5.133458 48 H 6.718182 8.072323 9.856946 7.990578 5.625223 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246668 4.715722 0.000000 45 H 4.478370 7.181623 6.118492 1.767061 0.000000 46 H 3.371373 6.436874 6.187923 4.651678 4.332074 47 H 4.720074 6.816395 6.074734 4.766618 4.906491 48 H 3.315711 5.103962 4.705255 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632279956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233755092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000019 0.000009 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000112 0.000005782 0.000002253 2 9 0.000002937 0.000004342 0.000002024 3 9 -0.000002812 -0.000002485 -0.000001307 4 8 -0.000001107 -0.000001346 -0.000000640 5 7 0.000004887 -0.000001155 0.000000017 6 7 0.000004692 -0.000003807 -0.000000915 7 7 0.000007359 -0.000003107 -0.000000347 8 7 -0.000001473 0.000001278 0.000000344 9 7 -0.000003688 -0.000007506 -0.000003376 10 6 0.000006355 -0.000004904 -0.000001041 11 6 0.000006494 -0.000000942 0.000000408 12 6 0.000003209 0.000000573 0.000000616 13 6 0.000000272 0.000000746 0.000000302 14 6 -0.000001159 0.000003228 0.000001117 15 6 -0.000004121 0.000003435 0.000000844 16 6 -0.000000920 0.000003209 0.000001152 17 6 -0.000000264 0.000004105 0.000001558 18 6 -0.000001070 0.000001750 0.000000531 19 6 -0.000003143 -0.000006018 -0.000002612 20 6 -0.000001646 -0.000000226 -0.000000272 21 6 -0.000000883 0.000000002 -0.000000128 22 6 -0.000001443 -0.000001851 -0.000000885 23 6 -0.000002695 -0.000004010 -0.000001909 24 6 -0.000003473 -0.000004246 -0.000002118 25 6 -0.000002954 -0.000002369 -0.000001280 26 6 0.000000175 0.000000847 0.000000323 27 6 -0.000001321 -0.000000886 -0.000000485 28 6 -0.000001363 -0.000000821 -0.000000432 29 6 -0.000000106 0.000001034 0.000000360 30 6 0.000001344 0.000002774 0.000001239 31 6 0.000001438 0.000002646 0.000001219 32 1 0.000006708 -0.000006792 -0.000001847 33 1 0.000006982 0.000000883 0.000001190 34 1 -0.000001350 -0.000001199 -0.000000630 35 1 -0.000000124 0.000004824 0.000001857 36 1 0.000000141 0.000004945 0.000001942 37 1 0.000000190 0.000001613 0.000000649 38 1 -0.000000774 -0.000001699 -0.000000729 39 1 -0.000004481 -0.000005911 -0.000002828 40 1 -0.000003561 -0.000002549 -0.000001407 41 1 -0.000002359 -0.000002306 -0.000001186 42 1 -0.000000213 0.000001037 0.000000362 43 1 0.000002441 0.000004193 0.000001917 44 1 0.000004120 0.000002385 0.000001414 45 1 0.000003183 0.000000077 0.000000415 46 1 -0.000005135 0.000001782 0.000000083 47 1 -0.000005083 0.000005108 0.000001379 48 1 -0.000004317 0.000003538 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007506 RMS 0.000002834 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 0.000000019 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= -2.86D-11 DEPred=-4.74D-11 R= 6.05D-01 Trust test= 6.05D-01 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.83887697D-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= 2.22221173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 -0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 -0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24438 -0.00000 0.00000 -0.00000 -0.00000 1.24438 D6 -0.85039 0.00000 0.00000 -0.00000 -0.00000 -0.85039 D7 -2.93370 0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 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0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02860 -0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.366099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902636 8.103272 6.707127 2 9 0 -1.697535 11.031077 3.033333 3 9 0 2.321365 9.169078 -0.074005 4 8 0 1.177219 8.315190 4.492718 5 7 0 1.079595 11.286779 4.980638 6 7 0 2.365611 11.070309 5.324531 7 7 0 2.158119 13.025402 4.211692 8 7 0 -0.480596 7.326323 6.511784 9 7 0 3.577262 4.015175 12.028426 10 6 0 2.968220 12.140230 4.843149 11 6 0 0.976816 12.448668 4.315903 12 6 0 0.046940 10.313840 5.240966 13 6 0 0.063465 9.133601 4.239662 14 6 0 -1.258228 8.319401 4.395988 15 6 0 -1.262766 7.089753 3.487163 16 6 0 -1.428026 7.895490 5.824425 17 6 0 -2.170559 7.374852 8.072370 18 6 0 -0.877253 7.027807 7.795488 19 6 0 2.820838 4.525244 11.312945 20 6 0 0.069062 6.385241 8.712452 21 6 0 -0.209563 6.270284 10.078504 22 6 0 0.686214 5.659419 10.933964 23 6 0 1.889847 5.153208 10.432471 24 6 0 2.181558 5.265179 9.070346 25 6 0 1.275846 5.875787 8.223212 26 6 0 0.192925 9.629564 2.812042 27 6 0 1.221432 9.171280 1.995193 28 6 0 1.317936 9.627578 0.693812 29 6 0 0.424516 10.533197 0.153494 30 6 0 -0.603793 11.000377 0.960250 31 6 0 -0.697579 10.542480 2.259123 32 1 0 4.028990 12.289529 4.958749 33 1 0 0.036838 12.824731 3.947843 34 1 0 0.991241 7.853601 5.328397 35 1 0 -2.085155 8.975313 4.125430 36 1 0 -2.727376 7.232258 8.982112 37 1 0 -1.127929 6.671705 10.482406 38 1 0 0.464191 5.577240 11.987849 39 1 0 3.110991 4.872941 8.683947 40 1 0 1.495161 5.957236 7.169215 41 1 0 1.937574 8.464189 2.381875 42 1 0 0.535071 10.864592 -0.868047 43 1 0 -1.328194 11.713704 0.596337 44 1 0 -0.907528 10.831551 5.209676 45 1 0 0.199286 9.921132 6.243410 46 1 0 -0.412471 6.452164 3.721728 47 1 0 -2.178397 6.518456 3.627670 48 1 0 -1.197903 7.387587 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849853 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646906 4.215455 4.784679 0.000000 5 N 5.382717 3.401446 5.619258 3.012962 0.000000 6 N 6.202364 4.664792 5.723708 3.113659 1.348688 7 N 7.487710 4.497992 5.767589 4.819465 2.185704 8 N 2.551095 5.225492 7.390491 2.793356 4.523695 9 N 9.328335 12.568137 13.213964 9.002068 10.430047 10 C 7.364672 5.125907 5.781398 4.238091 2.077062 11 C 6.296870 3.287355 5.642235 4.142109 1.342544 12 C 3.966893 2.903664 5.893420 2.414955 1.442483 13 C 3.993460 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789324 2.437370 3.822638 15 C 3.752941 3.991118 5.463653 2.909702 5.033106 16 C 1.731130 4.206511 7.104325 2.955823 4.301276 17 C 1.711847 6.243686 9.474178 4.990566 5.951930 18 C 2.538372 6.275121 8.760429 4.097132 5.467309 19 C 8.171536 11.458339 12.307612 7.973749 9.425943 20 C 3.975418 7.546990 9.488122 4.770626 6.242811 21 C 4.688142 8.632129 10.857350 6.107848 7.267419 22 C 6.059572 9.846672 11.669054 6.984544 8.201464 23 C 6.748998 10.107715 11.256086 6.766582 8.246192 24 C 6.283996 9.205350 9.943798 5.591595 7.362044 25 C 4.971913 7.896382 8.987919 4.458362 6.311230 26 C 5.204206 2.363694 3.615463 2.349699 2.869731 27 C 6.352236 3.613441 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602894 29 C 7.741097 3.611712 2.347469 4.931022 4.929334 30 C 6.834069 2.344119 3.602761 4.781272 4.367991 31 C 5.531434 1.355745 4.055088 3.669419 3.334512 32 H 8.284263 6.171225 6.162938 4.913772 3.115271 33 H 6.208569 2.657362 5.895602 4.683302 2.125866 34 H 4.138298 4.753229 5.717137 0.972631 3.451876 35 H 2.844977 2.359892 6.090173 3.348693 4.011221 36 H 2.442323 7.132992 10.547716 6.047583 6.851566 37 H 4.410408 8.649697 11.382983 6.625036 7.512757 38 H 6.752954 10.705174 12.721584 8.011352 9.059721 39 H 7.106797 9.642302 9.786829 5.758033 7.679738 40 H 4.915243 7.283041 7.966353 3.581155 5.776382 41 H 6.501208 4.497480 2.583701 2.248555 3.931502 42 H 8.765043 4.498112 2.587686 5.970729 5.889131 43 H 7.270203 2.557605 4.499306 5.745327 5.020140 44 H 3.696799 2.323874 6.411462 3.345485 2.051426 45 H 3.625130 3.890308 6.706604 2.569110 2.057797 46 H 4.223706 4.805385 5.409535 2.567568 5.213887 47 H 3.538251 4.576922 6.401254 3.903424 5.931436 48 H 4.648438 3.724796 4.678698 3.272049 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850556 6.688254 0.000000 9 N 9.807407 12.012472 7.606790 0.000000 10 C 1.318938 1.355924 6.152428 10.863501 0.000000 11 C 2.201354 1.318696 5.760587 11.720459 2.082982 12 C 2.440383 3.587346 3.289153 9.909893 3.468117 13 C 3.198071 4.419782 2.953776 9.960417 4.223934 14 C 4.643479 5.818234 2.463231 10.008118 5.715028 15 C 5.690859 6.889074 3.133064 10.287472 6.726608 16 C 4.972027 6.463539 1.301552 8.865629 6.189321 17 C 6.464043 8.097592 2.300816 7.744369 7.716459 18 C 5.741395 7.617625 1.376351 6.843714 7.045625 19 C 8.882917 11.095931 6.465034 1.159422 9.993398 20 C 6.221094 8.289315 2.455748 5.377766 7.516417 21 C 7.229939 9.255108 3.729634 4.819518 8.483131 22 C 7.972694 10.080335 4.867822 3.501363 9.181856 23 C 7.831315 10.037007 5.070820 2.586418 9.012318 24 C 6.911190 9.155770 4.228666 3.501534 8.108906 25 C 6.047561 8.245465 2.849233 4.820586 7.316570 26 C 3.620624 4.165660 4.409835 11.310033 4.258063 27 C 3.999993 4.543622 5.167239 11.523937 4.469539 28 C 4.962122 4.962520 6.509938 12.848234 5.123852 29 C 5.549411 5.068080 7.178518 13.908214 5.571880 30 C 5.279129 4.722369 6.658332 13.739680 5.397726 31 C 4.365600 4.258220 5.336279 12.502770 4.761100 32 H 2.094545 2.144705 6.883436 10.892627 1.077444 33 H 3.224353 2.147026 6.088844 12.467506 3.140560 34 H 3.498016 5.418132 1.960799 8.143182 4.745429 35 H 5.063217 5.866518 3.314885 10.914361 6.005698 36 H 7.351670 8.954635 3.340567 7.705719 8.582483 37 H 7.626022 9.512593 4.075954 5.620155 8.859143 38 H 8.842455 10.900143 5.825736 3.483232 10.019467 39 H 7.088627 9.347280 4.861777 3.484066 8.221046 40 H 5.504912 7.690606 2.492033 5.631934 6.768301 41 H 3.954024 4.919505 4.919191 10.748873 4.542397 42 H 6.460745 5.753880 8.246989 14.916047 6.337604 43 H 6.034399 5.190927 7.413505 14.629542 6.056113 44 H 3.283845 3.899634 3.763559 10.633517 4.107116 45 H 2.618762 4.195402 2.695793 8.930704 3.814724 46 H 5.622631 7.074988 2.924587 9.531952 6.711240 47 H 6.651821 7.841352 3.442861 10.486503 7.718121 48 H 5.879537 6.795512 4.132778 11.228144 6.760827 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439432 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866900 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892121 2.503785 1.499654 2.477765 17 C 7.054120 4.644544 4.772180 3.903882 4.682893 18 C 6.703045 4.263534 4.238303 3.656495 4.325983 19 C 10.730316 8.835796 8.880957 8.881368 9.192138 20 C 7.544456 5.242671 5.249702 4.912691 5.438176 21 C 8.531559 6.310144 6.508856 6.131033 6.725069 22 C 9.485626 7.381229 7.567790 7.321304 7.829383 23 C 9.563983 7.548520 7.584859 7.508281 7.869339 24 C 8.698198 6.686533 6.541140 6.558202 6.809139 25 C 7.652401 5.486375 5.286954 5.200040 5.508940 26 C 3.289898 2.527690 1.516852 2.516200 3.004242 27 C 4.023282 3.635920 2.525856 3.555029 3.567909 28 C 4.603744 4.771058 3.793516 4.696175 4.572022 29 C 4.615161 5.106177 4.334281 5.072600 5.081100 30 C 3.981994 4.383984 3.832053 4.406838 4.702395 31 C 3.266113 3.081878 2.546893 3.134103 3.707944 32 H 3.123195 4.454180 5.118824 6.635758 7.563460 33 H 1.077242 2.824331 3.702744 4.709143 5.898404 34 H 4.705315 2.636688 1.919508 2.479207 3.009012 35 H 4.634235 2.753525 2.157469 1.089601 2.153844 36 H 7.918679 5.584725 5.821918 4.936882 5.688573 37 H 8.707986 6.489850 6.815585 6.306850 7.009021 38 H 10.312035 8.254084 8.534793 8.253637 8.805211 39 H 9.001453 7.130631 6.869665 7.025293 7.144968 40 H 7.109765 4.979506 4.552069 4.566373 4.737749 41 H 4.532063 3.894882 2.722456 3.780313 3.654164 42 H 5.438545 6.153181 5.413634 6.115880 6.037340 43 H 4.437162 5.042141 4.676266 5.095443 5.453630 44 H 2.639062 1.086283 2.183298 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846552 4.213218 46 H 6.183949 4.175126 2.772160 2.157894 1.088367 47 H 6.752514 4.686127 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191997 5.722688 10.257942 6.734673 27 C 4.828073 7.187825 6.530113 10.533957 7.362849 28 C 6.071542 8.466846 7.874736 11.876806 8.739052 29 C 6.522949 8.911685 8.507786 12.898496 9.517754 30 C 5.829227 8.135197 7.910535 12.682025 9.047036 31 C 4.500166 6.782136 6.560225 11.426202 7.714651 32 H 7.059461 8.501945 7.733305 10.105422 8.039399 33 H 5.474011 7.182304 7.017425 11.440143 8.010591 34 H 2.469949 4.213735 3.203083 7.088033 3.802411 35 H 2.117645 4.259942 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718413 2.721980 4.570541 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876083 4.619404 2.667717 3.397234 40 H 3.756369 4.032719 2.677067 4.580231 2.144417 41 H 4.847869 7.102474 6.268465 9.800993 6.920230 42 H 7.580138 9.971447 9.579792 13.920799 10.586204 43 H 6.474692 8.684830 8.601671 13.554856 9.808984 44 H 3.044551 4.662513 4.599544 9.535204 5.743940 45 H 2.631904 3.929987 3.455316 7.854193 4.314587 46 H 2.745155 4.782291 4.140400 8.473127 5.014348 47 H 2.699076 4.526459 4.395808 9.382362 5.560920 48 H 3.427887 5.713589 5.374944 10.150543 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015500 9.053784 8.999348 7.884725 6.674153 27 C 8.706517 9.618797 9.369063 8.138627 7.046378 28 C 10.083508 11.000276 10.732593 9.483812 8.412465 29 C 10.820365 11.833880 11.693966 10.504735 9.356098 30 C 10.279677 11.387051 11.407480 10.316217 9.085432 31 C 8.923707 10.050475 10.126335 9.084718 7.825777 32 H 8.967080 9.530776 9.244708 8.346240 7.705361 33 H 8.978112 10.028423 10.214515 9.380122 8.252378 34 H 5.149014 6.027426 5.843902 4.703081 3.517485 35 H 6.802508 8.064228 8.377822 7.511466 6.139642 36 H 2.909785 4.235108 5.267327 5.289122 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286225 9.086852 8.704997 7.418143 6.423311 42 H 11.894920 12.899773 12.734089 11.525450 10.396533 43 H 10.990616 12.148199 12.253385 11.212077 9.951458 44 H 6.708040 7.877718 8.206490 7.445248 6.197428 45 H 5.310725 6.356147 6.568054 5.796454 4.630704 46 H 6.362614 7.338386 7.212630 6.061817 4.842105 47 H 6.749160 7.894675 8.044864 7.085382 5.784793 48 H 7.780644 8.868294 8.852750 7.736781 6.467236 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783550 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138011 5.136975 5.711873 6.258387 6.254006 33 H 3.394628 4.308574 4.738325 4.449551 3.558706 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949921 4.039020 36 H 7.234985 8.256508 9.528800 9.938567 9.113650 37 H 8.326348 9.154242 10.513611 11.135871 10.472993 38 H 10.034458 10.646300 12.028690 12.830239 12.335272 39 H 8.100607 8.172244 9.469101 10.584151 10.535681 40 H 5.845235 6.097172 7.445379 8.444290 8.269832 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899037 4.197841 5.176414 5.237206 4.263611 45 H 3.443739 4.433329 5.668826 6.124739 5.451742 46 H 3.360046 3.611669 4.716549 5.485223 5.324341 47 H 3.995924 4.610997 5.522545 5.912968 5.448130 48 H 2.664142 3.038842 3.795240 4.214885 3.949858 31 32 33 34 35 31 C 0.000000 32 H 5.716696 0.000000 33 H 2.932544 4.152789 0.000000 34 H 4.416178 5.389064 5.246803 0.000000 35 H 2.804368 7.004371 4.399137 3.488492 0.000000 36 H 7.763777 9.349434 8.016265 5.250125 5.199813 37 H 9.098928 9.416185 9.050797 5.696628 6.828912 38 H 10.984144 10.352335 10.832841 7.057471 8.936649 39 H 9.376952 8.350185 9.752541 4.963607 8.038001 40 H 7.066935 7.169685 7.724405 2.690492 5.584987 41 H 3.358331 5.064339 5.007931 3.154419 4.414020 42 H 3.376739 6.941864 5.223330 6.904352 5.947248 43 H 2.129389 6.932650 3.785536 6.532424 4.530593 44 H 2.972104 5.153433 2.541026 3.533780 2.451125 45 H 4.130978 4.682552 3.704983 2.395648 3.255623 46 H 4.353296 7.438523 6.392387 2.552610 3.054035 47 H 4.500946 8.579552 6.691702 3.836886 2.508506 48 H 3.199561 7.594900 5.775301 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263478 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768866 4.285825 4.942319 2.465971 0.000000 41 H 8.175729 8.844711 10.138051 7.347794 5.422101 42 H 10.993773 12.213871 13.900905 11.566150 9.465807 43 H 9.610531 11.099379 13.062748 11.485287 9.182101 44 H 5.522503 6.719716 8.685219 7.982736 5.776820 45 H 4.826581 5.503577 7.206813 6.318107 4.271871 46 H 5.799912 6.801974 8.358396 6.287475 3.971043 47 H 5.429636 6.936453 8.818263 7.500086 5.133473 48 H 6.718181 8.072323 9.856949 7.990588 5.625232 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657839 6.246670 4.715724 0.000000 45 H 4.478368 7.181621 6.118492 1.767061 0.000000 46 H 3.371374 6.436877 6.187925 4.651677 4.332074 47 H 4.720074 6.816397 6.074736 4.766617 4.906493 48 H 3.315709 5.103965 4.705258 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633375731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234850844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000005 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3127 2662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2001 60. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000123 0.000005784 0.000002271 2 9 0.000002938 0.000004330 0.000002023 3 9 -0.000002793 -0.000002493 -0.000001308 4 8 -0.000001089 -0.000001365 -0.000000658 5 7 0.000004712 -0.000001363 0.000000056 6 7 0.000004539 -0.000003714 -0.000000838 7 7 0.000007590 -0.000003136 -0.000000382 8 7 -0.000001477 0.000001289 0.000000325 9 7 -0.000003706 -0.000007514 -0.000003400 10 6 0.000006361 -0.000004692 -0.000001139 11 6 0.000006596 -0.000001056 0.000000467 12 6 0.000003255 0.000000633 0.000000614 13 6 0.000000226 0.000000823 0.000000314 14 6 -0.000001153 0.000003212 0.000001092 15 6 -0.000004116 0.000003429 0.000000829 16 6 -0.000000899 0.000003223 0.000001142 17 6 -0.000000243 0.000004127 0.000001593 18 6 -0.000001111 0.000001740 0.000000517 19 6 -0.000003062 -0.000006056 -0.000002535 20 6 -0.000001642 -0.000000228 -0.000000272 21 6 -0.000000850 0.000000001 -0.000000125 22 6 -0.000001473 -0.000001829 -0.000000858 23 6 -0.000002776 -0.000003975 -0.000001918 24 6 -0.000003455 -0.000004259 -0.000002174 25 6 -0.000002991 -0.000002359 -0.000001288 26 6 0.000000095 0.000000874 0.000000346 27 6 -0.000001339 -0.000000872 -0.000000456 28 6 -0.000001399 -0.000000762 -0.000000508 29 6 -0.000000120 0.000001022 0.000000393 30 6 0.000001352 0.000002737 0.000001280 31 6 0.000001511 0.000002598 0.000001181 32 1 0.000006668 -0.000006799 -0.000001834 33 1 0.000006944 0.000000893 0.000001144 34 1 -0.000001351 -0.000001208 -0.000000627 35 1 -0.000000113 0.000004814 0.000001863 36 1 0.000000145 0.000004944 0.000001928 37 1 0.000000196 0.000001626 0.000000651 38 1 -0.000000754 -0.000001696 -0.000000742 39 1 -0.000004473 -0.000005938 -0.000002823 40 1 -0.000003564 -0.000002564 -0.000001408 41 1 -0.000002323 -0.000002324 -0.000001170 42 1 -0.000000212 0.000001026 0.000000375 43 1 0.000002438 0.000004186 0.000001909 44 1 0.000004155 0.000002382 0.000001428 45 1 0.000003176 0.000000076 0.000000392 46 1 -0.000005137 0.000001782 0.000000081 47 1 -0.000005082 0.000005111 0.000001381 48 1 -0.000004316 0.000003535 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007590 RMS 0.000002834 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 0.000000038 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= 4.27D-11 DEPred=-1.37D-12 R=-3.13D+01 Trust test=-3.13D+01 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.44019820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.955926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103304 6.707142 2 9 0 -1.697555 11.031062 3.033307 3 9 0 2.321383 9.169074 -0.073989 4 8 0 1.177221 8.315220 4.492736 5 7 0 1.079576 11.286798 4.980644 6 7 0 2.365579 11.070346 5.324597 7 7 0 2.158124 13.025403 4.211688 8 7 0 -0.480595 7.326325 6.511785 9 7 0 3.577258 4.015122 12.028395 10 6 0 2.968203 12.140254 4.843206 11 6 0 0.976818 12.448667 4.315869 12 6 0 0.046915 10.313862 5.240959 13 6 0 0.063459 9.133616 4.239665 14 6 0 -1.258226 8.319403 4.395991 15 6 0 -1.262749 7.089750 3.487173 16 6 0 -1.428023 7.895499 5.824430 17 6 0 -2.170545 7.374883 8.072383 18 6 0 -0.877246 7.027820 7.795493 19 6 0 2.820837 4.525203 11.312921 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209539 6.270309 10.078508 22 6 0 0.686236 5.659430 10.933961 23 6 0 1.889849 5.153182 10.432455 24 6 0 2.181541 5.265130 9.070323 25 6 0 1.275831 5.875752 8.223197 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221439 9.171286 1.995203 28 6 0 1.317945 9.627570 0.693817 29 6 0 0.424518 10.533173 0.153485 30 6 0 -0.603801 11.000350 0.960230 31 6 0 -0.697588 10.542467 2.259107 32 1 0 4.028967 12.289562 4.958846 33 1 0 0.036853 12.824713 3.947760 34 1 0 0.991239 7.853627 5.328411 35 1 0 -2.085158 8.975306 4.125426 36 1 0 -2.727357 7.232297 8.982130 37 1 0 -1.127887 6.671759 10.482420 38 1 0 0.464228 5.577269 11.987850 39 1 0 3.110957 4.872864 8.683914 40 1 0 1.495130 5.957184 7.169196 41 1 0 1.937586 8.464207 2.381896 42 1 0 0.535074 10.864558 -0.868059 43 1 0 -1.328208 11.713665 0.596305 44 1 0 -0.907552 10.831573 5.209649 45 1 0 0.199245 9.921163 6.243409 46 1 0 -0.412447 6.452172 3.721744 47 1 0 -2.178374 6.518445 3.627681 48 1 0 -1.197887 7.387579 2.442202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849848 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382690 3.401467 5.619267 3.012950 0.000000 6 N 6.202317 4.664827 5.723768 3.113665 1.348688 7 N 7.487691 4.498025 5.767578 4.819438 2.185705 8 N 2.551095 5.225503 7.390482 2.793354 4.523702 9 N 9.328336 12.568162 13.213938 9.002066 10.430076 10 C 7.364634 5.125947 5.781444 4.238081 2.077062 11 C 6.296859 3.287376 5.642202 4.142080 1.342544 12 C 3.966868 2.903667 5.893422 2.414954 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789324 2.437372 3.822640 15 C 3.752957 3.991114 5.463649 2.909705 5.033106 16 C 1.731130 4.206515 7.104322 2.955820 4.301272 17 C 1.711847 6.243689 9.474171 4.990555 5.951909 18 C 2.538372 6.275131 8.760419 4.097125 5.467305 19 C 8.171536 11.458363 12.307587 7.973746 9.425969 20 C 3.975418 7.547004 9.488107 4.770620 6.242817 21 C 4.688143 8.632139 10.857330 6.107833 7.267407 22 C 6.059574 9.846686 11.669030 6.984531 8.201462 23 C 6.748997 10.107736 11.256063 6.766578 8.246213 24 C 6.283995 9.205375 9.943781 5.591602 7.362085 25 C 4.971910 7.896404 8.987905 4.458370 6.311266 26 C 5.204200 2.363694 3.615463 2.349699 2.869740 27 C 6.352232 3.613441 2.343382 2.640544 3.661745 28 C 7.503110 4.066477 1.344111 4.021672 4.602906 29 C 7.741095 3.611711 2.347469 4.931022 4.929353 30 C 6.834067 2.344118 3.602760 4.781272 4.368014 31 C 5.531430 1.355745 4.055088 3.669419 3.334533 32 H 8.284217 6.171270 6.163012 4.913768 3.115271 33 H 6.208576 2.657363 5.895527 4.683264 2.125865 34 H 4.138286 4.753232 5.717133 0.972631 3.451871 35 H 2.844977 2.359893 6.090176 3.348693 4.011227 36 H 2.442323 7.132994 10.547710 6.047571 6.851541 37 H 4.410412 8.649701 11.382962 6.625013 7.512724 38 H 6.752957 10.705186 12.721558 8.011334 9.059708 39 H 7.106795 9.642332 9.786813 5.758049 7.679797 40 H 4.915238 7.283066 7.966345 3.581179 5.776438 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765042 4.498112 2.587686 5.970729 5.889151 43 H 7.270201 2.557605 4.499306 5.745326 5.020166 44 H 3.696789 2.323869 6.411455 3.345485 2.051427 45 H 3.625086 3.890306 6.706611 2.569114 2.057795 46 H 4.223722 4.805381 5.409526 2.567571 5.213883 47 H 3.538276 4.576919 6.401251 3.903426 5.931437 48 H 4.648452 3.724788 4.678697 3.272055 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850548 6.688256 0.000000 9 N 9.807409 12.012495 7.606788 0.000000 10 C 1.318938 1.355924 6.152421 10.863502 0.000000 11 C 2.201354 1.318696 5.760598 11.720496 2.082982 12 C 2.440382 3.587346 3.289171 9.909931 3.468117 13 C 3.198086 4.419775 2.953781 9.960426 4.223940 14 C 4.643486 5.818234 2.463229 10.008114 5.715033 15 C 5.690873 6.889069 3.133051 10.287443 6.726616 16 C 4.972012 6.463536 1.301552 8.865628 6.189309 17 C 6.463992 8.097575 2.300816 7.744370 7.716416 18 C 5.741364 7.617620 1.376351 6.843714 7.045598 19 C 8.882915 11.095950 6.465032 1.159422 9.993395 20 C 6.221071 8.289316 2.455748 5.377766 7.516396 21 C 7.229887 9.255091 3.729632 4.819519 8.483083 22 C 7.972651 10.080326 4.867821 3.501363 9.181817 23 C 7.831306 10.037020 5.070819 2.586418 9.012310 24 C 6.911213 9.155803 4.228665 3.501534 8.108927 25 C 6.047581 8.245493 2.849232 4.820586 7.316587 26 C 3.620665 4.165661 4.409836 11.310036 4.258093 27 C 4.000043 4.543611 5.167235 11.523925 4.469572 28 C 4.962183 4.962518 6.509933 12.848219 5.123901 29 C 5.549475 5.068097 7.178515 13.908208 5.571941 30 C 5.279187 4.722398 6.658334 13.739686 5.397786 31 C 4.365648 4.258243 5.336284 12.502781 4.761146 32 H 2.094545 2.144705 6.883422 10.892609 1.077444 33 H 3.224353 2.147027 6.088863 12.467559 3.140560 34 H 3.498015 5.418114 1.960795 8.143181 4.745417 35 H 5.063227 5.866529 3.314886 10.914363 6.005711 36 H 7.351610 8.954614 3.340567 7.705720 8.582432 37 H 7.625944 9.512557 4.075952 5.620156 8.859071 38 H 8.842396 10.900123 5.825734 3.483232 10.019411 39 H 7.088680 9.347331 4.861776 3.484066 8.221094 40 H 5.504967 7.690653 2.492032 5.631934 6.768348 41 H 3.954064 4.919480 4.919183 10.748852 4.542415 42 H 6.460812 5.753901 8.246986 14.916039 6.337670 43 H 6.034457 5.190969 7.413508 14.629554 6.056177 44 H 3.283841 3.899639 3.763590 10.633571 4.107116 45 H 2.618749 4.195403 2.695810 8.930754 3.814717 46 H 5.622642 7.074973 2.924571 9.531916 6.711240 47 H 6.651830 7.841351 3.442845 10.486464 7.718128 48 H 5.879563 6.795510 4.132767 11.228116 6.760847 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439418 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866889 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503783 1.499654 2.477765 17 C 7.054118 4.644533 4.772174 3.903883 4.682900 18 C 6.703053 4.263542 4.238303 3.656494 4.325976 19 C 10.730351 8.835832 8.880965 8.881364 9.192111 20 C 7.544473 5.242690 5.249705 4.912689 5.438161 21 C 8.531563 6.310148 6.508851 6.131031 6.725061 22 C 9.485638 7.381242 7.567788 7.321301 7.829369 23 C 9.564013 7.548553 7.584866 7.508277 7.869314 24 C 8.698241 6.686580 6.541155 6.558198 6.809107 25 C 7.652439 5.486419 5.286969 5.200036 5.508911 26 C 3.289881 2.527691 1.516852 2.516199 3.004239 27 C 4.023252 3.635921 2.525856 3.555029 3.567906 28 C 4.603717 4.771060 3.793516 4.696174 4.572017 29 C 4.615148 5.106180 4.334281 5.072599 5.081093 30 C 3.981996 4.383987 3.832053 4.406836 4.702387 31 C 3.266115 3.081881 2.546893 3.134103 3.707938 32 H 3.123194 4.454179 5.118835 6.635765 7.563473 33 H 1.077242 2.824330 3.702717 4.709136 5.898382 34 H 4.705300 2.636694 1.919509 2.479204 3.009008 35 H 4.634243 2.753522 2.157468 1.089601 2.153845 36 H 7.918676 5.584710 5.821911 4.936883 5.688581 37 H 8.707973 6.489837 6.815573 6.306848 7.009022 38 H 10.312039 8.254090 8.534787 8.253634 8.805201 39 H 9.001509 7.130691 6.869687 7.025289 7.144929 40 H 7.109816 4.979565 4.552093 4.566368 4.737710 41 H 4.532024 3.894882 2.722456 3.780313 3.654164 42 H 5.438534 6.153184 5.413634 6.115878 6.037333 43 H 4.437176 5.042145 4.676266 5.095442 5.453622 44 H 2.639069 1.086283 2.183298 2.663833 4.134529 45 H 3.272355 1.087347 2.157234 2.846543 4.213213 46 H 6.183930 4.175127 2.772160 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818469 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828070 7.187819 6.530106 10.533946 7.362840 28 C 6.071540 8.466841 7.874729 11.876793 8.739043 29 C 6.522948 8.911683 8.507783 12.898491 9.517751 30 C 5.829227 8.135197 7.910537 12.682030 9.047039 31 C 4.500167 6.782136 6.560228 11.426212 7.714657 32 H 7.059445 8.501890 7.733267 10.105401 8.039363 33 H 5.474020 7.182324 7.017449 11.440194 8.010625 34 H 2.469943 4.213722 3.203074 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718417 2.721980 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847865 7.102465 6.268454 9.800974 6.920215 42 H 7.580137 9.971445 9.579788 13.920791 10.586199 43 H 6.474693 8.684832 8.601675 13.554867 9.808991 44 H 3.044564 4.662521 4.599570 9.535256 5.743976 45 H 2.631892 3.929960 3.455319 7.854239 4.314609 46 H 2.745155 4.782297 4.140391 8.473093 5.014329 47 H 2.699076 4.526469 4.395799 9.382325 5.560901 48 H 3.427887 5.713595 5.374938 10.150517 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999349 7.884733 6.674161 27 C 8.706503 9.618782 9.369052 8.138622 7.046375 28 C 10.083493 11.000261 10.732580 9.483804 8.412459 29 C 10.820357 11.833872 11.693961 10.504733 9.356097 30 C 10.279676 11.387052 11.407485 10.316225 9.085440 31 C 8.923708 10.050478 10.126343 9.084731 7.825789 32 H 8.967011 9.530714 9.244682 8.346250 7.705369 33 H 8.978140 10.028459 10.214561 9.380173 8.252423 34 H 5.148999 6.027414 5.843899 4.703088 3.517494 35 H 6.802510 8.064230 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086829 8.704979 7.418131 6.423302 42 H 11.894911 12.899763 12.734082 11.525446 10.396530 43 H 10.990620 12.148205 12.253394 11.212088 9.951468 44 H 6.708065 7.877751 8.206538 7.445306 6.197482 45 H 5.310727 6.356163 6.568096 5.796515 4.630761 46 H 6.362602 7.338367 7.212599 6.061777 4.842068 47 H 6.749152 7.894658 8.044832 7.085337 5.784751 48 H 7.780636 8.868280 8.852727 7.736750 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138052 5.137026 5.711945 6.258470 6.254081 33 H 3.394580 4.308509 4.738255 4.449490 3.558662 34 H 3.181728 3.591586 4.973236 5.854998 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234980 8.256502 9.528795 9.938565 9.113650 37 H 8.326336 9.154224 10.513594 11.135860 10.472988 38 H 10.034450 10.646282 12.028672 12.830228 12.335271 39 H 8.100620 8.172244 9.469096 10.584152 10.535693 40 H 5.845249 6.097176 7.445378 8.444293 8.269843 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899032 4.197835 5.176407 5.237198 4.263604 45 H 3.443741 4.433334 5.668832 6.124743 5.451744 46 H 3.360040 3.611663 4.716540 5.485212 5.324331 47 H 3.995923 4.610996 5.522541 5.912963 5.448124 48 H 2.664140 3.038842 3.795237 4.214877 3.949848 31 32 33 34 35 31 C 0.000000 32 H 5.716752 0.000000 33 H 2.932507 4.152789 0.000000 34 H 4.416178 5.389053 5.246785 0.000000 35 H 2.804370 7.004385 4.399140 3.488490 0.000000 36 H 7.763777 9.349367 8.016287 5.250112 5.199815 37 H 9.098923 9.416089 9.050815 5.696606 6.828914 38 H 10.984145 10.352253 10.832873 7.057455 8.936652 39 H 9.376970 8.350227 9.752599 4.963623 8.038001 40 H 7.066952 7.169728 7.724454 2.690519 5.584985 41 H 3.358331 5.064374 5.007867 3.154414 4.414022 42 H 3.376739 6.941955 5.223269 6.904349 5.947250 43 H 2.129389 6.932730 3.785508 6.532424 4.530594 44 H 2.972098 5.153431 2.541038 3.533790 2.451127 45 H 4.130980 4.682541 3.704994 2.395659 3.255610 46 H 4.353289 7.438528 6.392357 2.552604 3.054035 47 H 4.500942 8.579562 6.691689 3.836879 2.508507 48 H 3.199553 7.594929 5.775268 3.652352 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768861 4.285824 4.942320 2.465972 0.000000 41 H 8.175719 8.844687 10.138025 7.347787 5.422100 42 H 10.993771 12.213860 13.900894 11.566148 9.465807 43 H 9.610533 11.099379 13.062752 11.485302 9.182114 44 H 5.522508 6.719725 8.685246 7.982803 5.776882 45 H 4.826550 5.503555 7.206818 6.318185 4.271947 46 H 5.799920 6.801971 8.358381 6.287426 3.970993 47 H 5.429649 6.936459 8.818253 7.500030 5.133417 48 H 6.718188 8.072323 9.856939 7.990550 5.625197 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478374 7.181627 6.118494 1.767061 0.000000 46 H 3.371370 6.436866 6.187915 4.651682 4.332073 47 H 4.720074 6.816391 6.074730 4.766622 4.906485 48 H 3.315714 5.103956 4.705247 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628817732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6230292954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000020 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3464 3287. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000077 0.000005793 0.000002241 2 9 0.000002918 0.000004357 0.000002037 3 9 -0.000002784 -0.000002498 -0.000001322 4 8 -0.000001106 -0.000001344 -0.000000655 5 7 0.000004911 -0.000001253 0.000000114 6 7 0.000004749 -0.000003839 -0.000001017 7 7 0.000007511 -0.000003140 -0.000000197 8 7 -0.000001574 0.000001293 0.000000359 9 7 -0.000003680 -0.000007499 -0.000003368 10 6 0.000006317 -0.000004809 -0.000001100 11 6 0.000006420 -0.000000922 0.000000335 12 6 0.000003134 0.000000534 0.000000593 13 6 0.000000334 0.000000757 0.000000333 14 6 -0.000001165 0.000003271 0.000001136 15 6 -0.000004135 0.000003430 0.000000874 16 6 -0.000000839 0.000003135 0.000001153 17 6 -0.000000249 0.000004037 0.000001519 18 6 -0.000001065 0.000001795 0.000000551 19 6 -0.000003227 -0.000005977 -0.000002690 20 6 -0.000001639 -0.000000219 -0.000000290 21 6 -0.000000844 -0.000000037 -0.000000104 22 6 -0.000001359 -0.000001883 -0.000000917 23 6 -0.000002733 -0.000003988 -0.000001893 24 6 -0.000003485 -0.000004253 -0.000002043 25 6 -0.000002926 -0.000002373 -0.000001268 26 6 0.000000120 0.000000907 0.000000384 27 6 -0.000001246 -0.000000917 -0.000000537 28 6 -0.000001470 -0.000000739 -0.000000412 29 6 -0.000000061 0.000001006 0.000000350 30 6 0.000001423 0.000002740 0.000001198 31 6 0.000001440 0.000002669 0.000001214 32 1 0.000006680 -0.000006795 -0.000001859 33 1 0.000006934 0.000000899 0.000001179 34 1 -0.000001328 -0.000001199 -0.000000614 35 1 -0.000000157 0.000004833 0.000001858 36 1 0.000000146 0.000004965 0.000001943 37 1 0.000000169 0.000001614 0.000000663 38 1 -0.000000776 -0.000001698 -0.000000748 39 1 -0.000004480 -0.000005901 -0.000002830 40 1 -0.000003546 -0.000002550 -0.000001397 41 1 -0.000002359 -0.000002310 -0.000001191 42 1 -0.000000225 0.000001030 0.000000394 43 1 0.000002426 0.000004198 0.000001925 44 1 0.000004090 0.000002356 0.000001383 45 1 0.000003193 0.000000106 0.000000412 46 1 -0.000005138 0.000001786 0.000000084 47 1 -0.000005076 0.000005096 0.000001367 48 1 -0.000004321 0.000003536 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007511 RMS 0.000002833 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 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= 6.23D-11 DEPred=-1.96D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.83520303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 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-0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.515682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103274 6.707128 2 9 0 -1.697538 11.031075 3.033330 3 9 0 2.321367 9.169080 -0.074003 4 8 0 1.177218 8.315192 4.492719 5 7 0 1.079593 11.286779 4.980640 6 7 0 2.365607 11.070311 5.324541 7 7 0 2.158121 13.025401 4.211695 8 7 0 -0.480597 7.326322 6.511783 9 7 0 3.577262 4.015172 12.028423 10 6 0 2.968218 12.140230 4.843159 11 6 0 0.976817 12.448667 4.315900 12 6 0 0.046936 10.313841 5.240965 13 6 0 0.063464 9.133602 4.239662 14 6 0 -1.258228 8.319400 4.395988 15 6 0 -1.262765 7.089752 3.487162 16 6 0 -1.428026 7.895490 5.824425 17 6 0 -2.170557 7.374855 8.072370 18 6 0 -0.877252 7.027809 7.795488 19 6 0 2.820839 4.525241 11.312943 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209559 6.270290 10.078505 22 6 0 0.686218 5.659424 10.933964 23 6 0 1.889848 5.153207 10.432469 24 6 0 2.181556 5.265172 9.070343 25 6 0 1.275844 5.875782 8.223209 26 6 0 0.192924 9.629565 2.812041 27 6 0 1.221433 9.171282 1.995194 28 6 0 1.317937 9.627578 0.693812 29 6 0 0.424516 10.533195 0.153493 30 6 0 -0.603794 11.000374 0.960247 31 6 0 -0.697580 10.542479 2.259121 32 1 0 4.028987 12.289530 4.958765 33 1 0 0.036841 12.824728 3.947834 34 1 0 0.991241 7.853603 5.328398 35 1 0 -2.085156 8.975312 4.125429 36 1 0 -2.727373 7.232262 8.982114 37 1 0 -1.127922 6.671716 10.482408 38 1 0 0.464198 5.577250 11.987850 39 1 0 3.110986 4.872929 8.683942 40 1 0 1.495155 5.957227 7.169212 41 1 0 1.937575 8.464192 2.381876 42 1 0 0.535071 10.864590 -0.868048 43 1 0 -1.328196 11.713700 0.596334 44 1 0 -0.907531 10.831552 5.209672 45 1 0 0.199279 9.921134 6.243410 46 1 0 -0.412469 6.452164 3.721728 47 1 0 -2.178396 6.518454 3.627670 48 1 0 -1.197902 7.387585 2.442193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646905 4.215455 4.784679 0.000000 5 N 5.382714 3.401449 5.619259 3.012960 0.000000 6 N 6.202357 4.664798 5.723715 3.113659 1.348688 7 N 7.487708 4.497998 5.767588 4.819462 2.185704 8 N 2.551095 5.225493 7.390490 2.793355 4.523694 9 N 9.328336 12.568139 13.213961 9.002068 10.430047 10 C 7.364667 5.125913 5.781404 4.238090 2.077062 11 C 6.296869 3.287359 5.642230 4.142105 1.342544 12 C 3.966889 2.903664 5.893420 2.414955 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822639 15 C 3.752943 3.991118 5.463654 2.909702 5.033106 16 C 1.731130 4.206512 7.104325 2.955823 4.301276 17 C 1.711847 6.243686 9.474177 4.990565 5.951926 18 C 2.538372 6.275122 8.760428 4.097131 5.467307 19 C 8.171536 11.458342 12.307610 7.973749 9.425943 20 C 3.975418 7.546991 9.488120 4.770625 6.242809 21 C 4.688142 8.632128 10.857347 6.107845 7.267414 22 C 6.059573 9.846672 11.669051 6.984542 8.201460 23 C 6.748997 10.107717 11.256083 6.766581 8.246191 24 C 6.283996 9.205353 9.943797 5.591597 7.362048 25 C 4.971912 7.896385 8.987918 4.458364 6.311233 26 C 5.204205 2.363694 3.615463 2.349700 2.869732 27 C 6.352236 3.613441 2.343382 2.640545 3.661739 28 C 7.503113 4.066477 1.344111 4.021673 4.602895 29 C 7.741097 3.611712 2.347469 4.931022 4.929336 30 C 6.834069 2.344119 3.602760 4.781272 4.367994 31 C 5.531433 1.355745 4.055088 3.669419 3.334515 32 H 8.284257 6.171232 6.162949 4.913771 3.115271 33 H 6.208570 2.657363 5.895592 4.683297 2.125866 34 H 4.138297 4.753230 5.717137 0.972631 3.451875 35 H 2.844977 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132992 10.547716 6.047581 6.851562 37 H 4.410409 8.649695 11.382980 6.625032 7.512748 38 H 6.752954 10.705173 12.721581 8.011349 9.059715 39 H 7.106797 9.642307 9.786829 5.758036 7.679744 40 H 4.915242 7.283046 7.966354 3.581159 5.776389 41 H 6.501208 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889134 43 H 7.270202 2.557605 4.499306 5.745327 5.020144 44 H 3.696798 2.323873 6.411460 3.345485 2.051426 45 H 3.625124 3.890308 6.706605 2.569111 2.057796 46 H 4.223708 4.805385 5.409535 2.567568 5.213886 47 H 3.538254 4.576921 6.401255 3.903424 5.931436 48 H 4.648440 3.724795 4.678699 3.272050 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850554 6.688253 0.000000 9 N 9.807402 12.012470 7.606790 0.000000 10 C 1.318938 1.355924 6.152426 10.863496 0.000000 11 C 2.201354 1.318696 5.760588 11.720459 2.082982 12 C 2.440383 3.587346 3.289155 9.909896 3.468117 13 C 3.198073 4.419782 2.953777 9.960417 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690861 6.889074 3.133063 10.287470 6.726610 16 C 4.972025 6.463539 1.301552 8.865629 6.189319 17 C 6.464035 8.097588 2.300816 7.744369 7.716451 18 C 5.741389 7.617623 1.376351 6.843714 7.045619 19 C 8.882913 11.095928 6.465034 1.159422 9.993392 20 C 6.221088 8.289312 2.455748 5.377766 7.516411 21 C 7.229928 9.255100 3.729633 4.819519 8.483119 22 C 7.972683 10.080328 4.867822 3.501363 9.181845 23 C 7.831309 10.037004 5.070820 2.586418 9.012312 24 C 6.911190 9.155772 4.228666 3.501534 8.108906 25 C 6.047562 8.245466 2.849233 4.820586 7.316570 26 C 3.620629 4.165661 4.409835 11.310033 4.258067 27 C 3.999999 4.543622 5.167239 11.523936 4.469543 28 C 4.962130 4.962520 6.509938 12.848232 5.123859 29 C 5.549420 5.068084 7.178518 13.908214 5.571889 30 C 5.279137 4.722374 6.658332 13.739680 5.397735 31 C 4.365607 4.258225 5.336280 12.502771 4.761107 32 H 2.094546 2.144705 6.883433 10.892618 1.077444 33 H 3.224353 2.147026 6.088846 12.467509 3.140560 34 H 3.498015 5.418129 1.960799 8.143182 4.745426 35 H 5.063219 5.866521 3.314885 10.914362 6.005700 36 H 7.351661 8.954630 3.340567 7.705719 8.582474 37 H 7.626006 9.512582 4.075953 5.620156 8.859127 38 H 8.842441 10.900133 5.825735 3.483232 10.019453 39 H 7.088632 9.347285 4.861777 3.484066 8.221050 40 H 5.504919 7.690612 2.492034 5.631934 6.768307 41 H 3.954028 4.919502 4.919190 10.748871 4.542400 42 H 6.460754 5.753885 8.246989 14.916046 6.337614 43 H 6.034407 5.190935 7.413505 14.629543 6.056123 44 H 3.283844 3.899635 3.763563 10.633522 4.107116 45 H 2.618760 4.195402 2.695794 8.930708 3.814723 46 H 5.622632 7.074987 2.924586 9.531950 6.711241 47 H 6.651822 7.841353 3.442860 10.486500 7.718122 48 H 5.879540 6.795513 4.132777 11.228142 6.760831 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365663 2.892121 2.503785 1.499654 2.477765 17 C 7.054119 4.644542 4.772179 3.903882 4.682895 18 C 6.703044 4.263534 4.238303 3.656495 4.325982 19 C 10.730317 8.835799 8.880958 8.881368 9.192136 20 C 7.544455 5.242672 5.249702 4.912691 5.438175 21 C 8.531555 6.310141 6.508854 6.131032 6.725069 22 C 9.485622 7.381228 7.567788 7.321303 7.829382 23 C 9.563983 7.548522 7.584859 7.508281 7.869337 24 C 8.698202 6.686538 6.541142 6.558202 6.809136 25 C 7.652405 5.486380 5.286956 5.200040 5.508938 26 C 3.289896 2.527690 1.516852 2.516200 3.004242 27 C 4.023278 3.635920 2.525856 3.555029 3.567909 28 C 4.603740 4.771058 3.793516 4.696175 4.572022 29 C 4.615160 5.106177 4.334281 5.072601 5.081099 30 C 3.981995 4.383984 3.832053 4.406838 4.702394 31 C 3.266114 3.081878 2.546893 3.134104 3.707943 32 H 3.123195 4.454180 5.118825 6.635759 7.563462 33 H 1.077242 2.824330 3.702740 4.709143 5.898402 34 H 4.705313 2.636688 1.919508 2.479207 3.009013 35 H 4.634237 2.753524 2.157469 1.089601 2.153844 36 H 7.918677 5.584722 5.821917 4.936883 5.688574 37 H 8.707979 6.489845 6.815582 6.306850 7.009022 38 H 10.312030 8.254081 8.534790 8.253636 8.805211 39 H 9.001459 7.130639 6.869669 7.025293 7.144964 40 H 7.109772 4.979515 4.552073 4.566373 4.737745 41 H 4.532057 3.894882 2.722456 3.780313 3.654165 42 H 5.438544 6.153181 5.413634 6.115880 6.037340 43 H 4.437165 5.042142 4.676266 5.095443 5.453629 44 H 2.639063 1.086283 2.183297 2.663828 4.134525 45 H 3.272350 1.087347 2.157234 2.846550 4.213217 46 H 6.183947 4.175126 2.772160 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818481 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191997 5.722687 10.257942 6.734673 27 C 4.828073 7.187824 6.530112 10.533956 7.362848 28 C 6.071542 8.466845 7.874735 11.876805 8.739051 29 C 6.522949 8.911685 8.507786 12.898496 9.517754 30 C 5.829227 8.135197 7.910535 12.682025 9.047036 31 C 4.500166 6.782136 6.560225 11.426203 7.714651 32 H 7.059459 8.501936 7.733298 10.105414 8.039390 33 H 5.474013 7.182306 7.017427 11.440147 8.010593 34 H 2.469949 4.213734 3.203082 7.088033 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032718 2.677066 4.580232 2.144418 41 H 4.847869 7.102473 6.268464 9.800992 6.920228 42 H 7.580138 9.971447 9.579791 13.920798 10.586203 43 H 6.474692 8.684830 8.601672 13.554857 9.808985 44 H 3.044553 4.662514 4.599547 9.535209 5.743943 45 H 2.631902 3.929982 3.455315 7.854197 4.314587 46 H 2.745155 4.782292 4.140399 8.473125 5.014347 47 H 2.699076 4.526461 4.395808 9.382359 5.560919 48 H 3.427887 5.713590 5.374944 10.150542 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015498 9.053783 8.999347 7.884727 6.674155 27 C 8.706515 9.618795 9.369062 8.138627 7.046379 28 C 10.083505 11.000274 10.732592 9.483812 8.412465 29 C 10.820363 11.833879 11.693965 10.504735 9.356098 30 C 10.279676 11.387050 11.407480 10.316218 9.085434 31 C 8.923706 10.050474 10.126335 9.084720 7.825779 32 H 8.967065 9.530761 9.244700 8.346238 7.705360 33 H 8.978111 10.028424 10.214518 9.380127 8.252382 34 H 5.149011 6.027424 5.843902 4.703082 3.517487 35 H 6.802508 8.064228 8.377822 7.511467 6.139642 36 H 2.909785 4.235109 5.267327 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286222 9.086849 8.704996 7.418142 6.423311 42 H 11.894918 12.899771 12.734089 11.525450 10.396534 43 H 10.990615 12.148199 12.253385 11.212078 9.951460 44 H 6.708041 7.877720 8.206495 7.445255 6.197435 45 H 5.310722 6.356145 6.568057 5.796460 4.630710 46 H 6.362614 7.338385 7.212628 6.061814 4.842102 47 H 6.749161 7.894675 8.044862 7.085378 5.784789 48 H 7.780644 8.868293 8.852749 7.736778 6.467234 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138017 5.136983 5.711883 6.258399 6.254017 33 H 3.394622 4.308565 4.738315 4.449544 3.558701 34 H 3.181729 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938253 4.876729 4.949922 4.039021 36 H 7.234984 8.256508 9.528799 9.938567 9.113649 37 H 8.326345 9.154239 10.513608 11.135868 10.472990 38 H 10.034456 10.646297 12.028687 12.830236 12.335271 39 H 8.100610 8.172245 9.469102 10.584153 10.535684 40 H 5.845238 6.097175 7.445381 8.444292 8.269835 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197839 5.176412 5.237204 4.263609 45 H 3.443739 4.433330 5.668827 6.124739 5.451742 46 H 3.360045 3.611669 4.716549 5.485222 5.324340 47 H 3.995925 4.610998 5.522545 5.912968 5.448130 48 H 2.664143 3.038843 3.795241 4.214885 3.949857 31 32 33 34 35 31 C 0.000000 32 H 5.716704 0.000000 33 H 2.932540 4.152789 0.000000 34 H 4.416178 5.389061 5.246801 0.000000 35 H 2.804369 7.004373 4.399138 3.488492 0.000000 36 H 7.763777 9.349423 8.016266 5.250123 5.199813 37 H 9.098925 9.416165 9.050794 5.696624 6.828911 38 H 10.984143 10.352317 10.832840 7.057468 8.936649 39 H 9.376955 8.350188 9.752548 4.963609 8.038002 40 H 7.066939 7.169690 7.724412 2.690497 5.584987 41 H 3.358331 5.064344 5.007923 3.154418 4.414021 42 H 3.376739 6.941877 5.223322 6.904352 5.947249 43 H 2.129389 6.932662 3.785534 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533781 2.451125 45 H 4.130978 4.682550 3.704984 2.395649 3.255621 46 H 4.353296 7.438524 6.392384 2.552610 3.054035 47 H 4.500946 8.579553 6.691701 3.836886 2.508506 48 H 3.199561 7.594905 5.775298 3.652355 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263479 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175728 8.844707 10.138047 7.347795 5.422103 42 H 10.993773 12.213868 13.900903 11.566151 9.465809 43 H 9.610531 11.099377 13.062746 11.485290 9.182104 44 H 5.522503 6.719714 8.685219 7.982745 5.776829 45 H 4.826576 5.503570 7.206810 6.318117 4.271881 46 H 5.799913 6.801975 8.358396 6.287470 3.971038 47 H 5.429638 6.936456 8.818264 7.500080 5.133466 48 H 6.718182 8.072324 9.856949 7.990585 5.625228 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246669 4.715722 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371374 6.436876 6.187924 4.651677 4.332074 47 H 4.720075 6.816397 6.074736 4.766617 4.906492 48 H 3.315711 5.103965 4.705257 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632909039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234384178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000021 -0.000012 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2903. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1212 314. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000130 0.000005770 0.000002279 2 9 0.000002940 0.000004326 0.000002032 3 9 -0.000002806 -0.000002491 -0.000001290 4 8 -0.000001078 -0.000001396 -0.000000696 5 7 0.000004672 -0.000001412 0.000000034 6 7 0.000004554 -0.000003686 -0.000000799 7 7 0.000007681 -0.000003171 -0.000000397 8 7 -0.000001427 0.000001298 0.000000301 9 7 -0.000003649 -0.000007562 -0.000003345 10 6 0.000006322 -0.000004639 -0.000001187 11 6 0.000006553 -0.000001008 0.000000505 12 6 0.000003211 0.000000654 0.000000607 13 6 0.000000196 0.000000858 0.000000371 14 6 -0.000001149 0.000003154 0.000001066 15 6 -0.000004091 0.000003419 0.000000810 16 6 -0.000000905 0.000003285 0.000001128 17 6 -0.000000227 0.000004151 0.000001612 18 6 -0.000001150 0.000001716 0.000000546 19 6 -0.000003231 -0.000005928 -0.000002701 20 6 -0.000001637 -0.000000235 -0.000000295 21 6 -0.000000854 0.000000005 -0.000000109 22 6 -0.000001397 -0.000001872 -0.000000859 23 6 -0.000002707 -0.000004017 -0.000001857 24 6 -0.000003458 -0.000004266 -0.000002100 25 6 -0.000002989 -0.000002370 -0.000001268 26 6 0.000000105 0.000000837 0.000000345 27 6 -0.000001349 -0.000000865 -0.000000467 28 6 -0.000001393 -0.000000762 -0.000000533 29 6 -0.000000106 0.000001000 0.000000413 30 6 0.000001344 0.000002748 0.000001268 31 6 0.000001510 0.000002587 0.000001188 32 1 0.000006664 -0.000006814 -0.000001830 33 1 0.000006943 0.000000892 0.000001152 34 1 -0.000001369 -0.000001195 -0.000000635 35 1 -0.000000100 0.000004817 0.000001861 36 1 0.000000136 0.000004934 0.000001922 37 1 0.000000187 0.000001625 0.000000643 38 1 -0.000000764 -0.000001690 -0.000000765 39 1 -0.000004492 -0.000005924 -0.000002824 40 1 -0.000003566 -0.000002556 -0.000001426 41 1 -0.000002320 -0.000002332 -0.000001161 42 1 -0.000000211 0.000001031 0.000000373 43 1 0.000002436 0.000004193 0.000001910 44 1 0.000004216 0.000002388 0.000001443 45 1 0.000003171 0.000000063 0.000000401 46 1 -0.000005145 0.000001789 0.000000079 47 1 -0.000005086 0.000005117 0.000001387 48 1 -0.000004315 0.000003537 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007681 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000036 Search for a local minimum. Step number 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= -1.26D-10 DEPred=-1.52D-11 R= 8.31D+00 Trust test= 8.31D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.10527173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 -0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 D12 -3.07198 0.00000 0.00000 0.00000 0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 0.00000 0.00000 0.08215 D14 -1.34686 -0.00000 0.00000 -0.00003 -0.00003 -1.34689 D15 2.79772 -0.00000 0.00000 -0.00003 -0.00003 2.79769 D16 0.75078 -0.00000 0.00000 -0.00003 -0.00003 0.75075 D17 1.70849 -0.00000 0.00000 -0.00003 -0.00003 1.70846 D18 -0.43012 -0.00000 0.00000 -0.00003 -0.00003 -0.43015 D19 -2.47706 -0.00000 0.00000 -0.00003 -0.00003 -2.47709 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D26 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13866 0.00000 0.00000 -0.00000 -0.00000 -3.13866 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D29 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-0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.602105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103304 6.707143 2 9 0 -1.697555 11.031062 3.033306 3 9 0 2.321383 9.169073 -0.073989 4 8 0 1.177221 8.315221 4.492736 5 7 0 1.079576 11.286799 4.980644 6 7 0 2.365579 11.070347 5.324599 7 7 0 2.158125 13.025402 4.211688 8 7 0 -0.480595 7.326325 6.511785 9 7 0 3.577258 4.015121 12.028395 10 6 0 2.968203 12.140254 4.843208 11 6 0 0.976820 12.448667 4.315867 12 6 0 0.046915 10.313863 5.240959 13 6 0 0.063459 9.133616 4.239665 14 6 0 -1.258226 8.319404 4.395991 15 6 0 -1.262748 7.089750 3.487173 16 6 0 -1.428023 7.895500 5.824430 17 6 0 -2.170545 7.374883 8.072383 18 6 0 -0.877245 7.027820 7.795493 19 6 0 2.820837 4.525202 11.312921 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209539 6.270308 10.078508 22 6 0 0.686236 5.659429 10.933961 23 6 0 1.889849 5.153182 10.432454 24 6 0 2.181541 5.265131 9.070323 25 6 0 1.275831 5.875753 8.223197 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221439 9.171286 1.995203 28 6 0 1.317944 9.627570 0.693817 29 6 0 0.424517 10.533172 0.153485 30 6 0 -0.603801 11.000349 0.960229 31 6 0 -0.697589 10.542467 2.259107 32 1 0 4.028967 12.289562 4.958849 33 1 0 0.036855 12.824712 3.947756 34 1 0 0.991239 7.853628 5.328411 35 1 0 -2.085158 8.975306 4.125426 36 1 0 -2.727357 7.232296 8.982130 37 1 0 -1.127888 6.671757 10.482420 38 1 0 0.464228 5.577268 11.987850 39 1 0 3.110958 4.872865 8.683914 40 1 0 1.495131 5.957185 7.169196 41 1 0 1.937586 8.464207 2.381897 42 1 0 0.535073 10.864557 -0.868060 43 1 0 -1.328208 11.713664 0.596304 44 1 0 -0.907552 10.831574 5.209648 45 1 0 0.199243 9.921164 6.243409 46 1 0 -0.412446 6.452173 3.721744 47 1 0 -2.178373 6.518444 3.627682 48 1 0 -1.197887 7.387579 2.442202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382690 3.401468 5.619267 3.012949 0.000000 6 N 6.202316 4.664829 5.723770 3.113665 1.348688 7 N 7.487692 4.498027 5.767578 4.819437 2.185705 8 N 2.551095 5.225503 7.390481 2.793354 4.523701 9 N 9.328336 12.568163 13.213937 9.002066 10.430077 10 C 7.364634 5.125949 5.781446 4.238081 2.077062 11 C 6.296861 3.287377 5.642200 4.142079 1.342544 12 C 3.966868 2.903667 5.893422 2.414954 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752957 3.991114 5.463648 2.909705 5.033106 16 C 1.731130 4.206515 7.104321 2.955820 4.301271 17 C 1.711847 6.243690 9.474171 4.990555 5.951909 18 C 2.538372 6.275132 8.760418 4.097125 5.467305 19 C 8.171536 11.458363 12.307587 7.973746 9.425969 20 C 3.975418 7.547005 9.488106 4.770620 6.242817 21 C 4.688143 8.632140 10.857329 6.107833 7.267408 22 C 6.059574 9.846687 11.669030 6.984531 8.201462 23 C 6.748997 10.107737 11.256063 6.766579 8.246213 24 C 6.283994 9.205375 9.943780 5.591602 7.362084 25 C 4.971910 7.896404 8.987904 4.458370 6.311266 26 C 5.204200 2.363694 3.615463 2.349699 2.869740 27 C 6.352232 3.613441 2.343382 2.640544 3.661745 28 C 7.503110 4.066477 1.344111 4.021672 4.602906 29 C 7.741096 3.611711 2.347469 4.931021 4.929354 30 C 6.834067 2.344118 3.602760 4.781272 4.368015 31 C 5.531430 1.355745 4.055088 3.669419 3.334533 32 H 8.284216 6.171272 6.163015 4.913767 3.115271 33 H 6.208579 2.657363 5.895524 4.683263 2.125865 34 H 4.138286 4.753232 5.717133 0.972631 3.451870 35 H 2.844977 2.359893 6.090176 3.348693 4.011227 36 H 2.442323 7.132995 10.547709 6.047571 6.851541 37 H 4.410412 8.649702 11.382962 6.625014 7.512725 38 H 6.752957 10.705187 12.721558 8.011335 9.059709 39 H 7.106795 9.642332 9.786812 5.758049 7.679796 40 H 4.915238 7.283066 7.966344 3.581178 5.776437 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765042 4.498112 2.587686 5.970728 5.889152 43 H 7.270202 2.557605 4.499306 5.745326 5.020167 44 H 3.696791 2.323868 6.411454 3.345486 2.051427 45 H 3.625085 3.890306 6.706611 2.569115 2.057795 46 H 4.223722 4.805380 5.409524 2.567570 5.213882 47 H 3.538276 4.576919 6.401250 3.903426 5.931437 48 H 4.648452 3.724788 4.678697 3.272055 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850547 6.688256 0.000000 9 N 9.807408 12.012494 7.606788 0.000000 10 C 1.318938 1.355924 6.152420 10.863501 0.000000 11 C 2.201353 1.318696 5.760598 11.720497 2.082982 12 C 2.440382 3.587347 3.289171 9.909933 3.468117 13 C 3.198087 4.419775 2.953781 9.960426 4.223940 14 C 4.643486 5.818234 2.463229 10.008114 5.715033 15 C 5.690873 6.889068 3.133051 10.287443 6.726617 16 C 4.972011 6.463536 1.301552 8.865628 6.189309 17 C 6.463991 8.097575 2.300816 7.744370 7.716415 18 C 5.741363 7.617620 1.376351 6.843714 7.045597 19 C 8.882914 11.095949 6.465032 1.159422 9.993394 20 C 6.221069 8.289316 2.455748 5.377766 7.516395 21 C 7.229886 9.255091 3.729632 4.819519 8.483082 22 C 7.972650 10.080326 4.867821 3.501363 9.181816 23 C 7.831305 10.037020 5.070819 2.586418 9.012309 24 C 6.911212 9.155802 4.228665 3.501534 8.108925 25 C 6.047580 8.245492 2.849232 4.820586 7.316585 26 C 3.620667 4.165661 4.409836 11.310036 4.258095 27 C 4.000045 4.543610 5.167234 11.523925 4.469573 28 C 4.962186 4.962518 6.509932 12.848219 5.123903 29 C 5.549478 5.068099 7.178515 13.908208 5.571944 30 C 5.279190 4.722400 6.658334 13.739686 5.397789 31 C 4.365650 4.258245 5.336284 12.502782 4.761149 32 H 2.094545 2.144705 6.883420 10.892607 1.077444 33 H 3.224353 2.147027 6.088863 12.467561 3.140560 34 H 3.498014 5.418113 1.960795 8.143182 4.745416 35 H 5.063227 5.866530 3.314886 10.914363 6.005711 36 H 7.351609 8.954615 3.340567 7.705720 8.582432 37 H 7.625943 9.512558 4.075952 5.620156 8.859070 38 H 8.842396 10.900124 5.825734 3.483232 10.019411 39 H 7.088679 9.347329 4.861776 3.484065 8.221092 40 H 5.504965 7.690651 2.492032 5.631934 6.768346 41 H 3.954066 4.919479 4.919182 10.748852 4.542416 42 H 6.460815 5.753902 8.246986 14.916038 6.337673 43 H 6.034459 5.190971 7.413508 14.629555 6.056181 44 H 3.283841 3.899639 3.763592 10.633573 4.107116 45 H 2.618748 4.195403 2.695810 8.930755 3.814717 46 H 5.622641 7.074972 2.924571 9.531915 6.711240 47 H 6.651830 7.841351 3.442844 10.486463 7.718128 48 H 5.879565 6.795510 4.132767 11.228115 6.760848 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439417 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866889 3.896907 2.549992 1.529058 0.000000 16 C 5.365665 2.892120 2.503783 1.499654 2.477765 17 C 7.054119 4.644534 4.772174 3.903883 4.682899 18 C 6.703054 4.263542 4.238303 3.656494 4.325976 19 C 10.730351 8.835834 8.880966 8.881364 9.192111 20 C 7.544473 5.242691 5.249705 4.912689 5.438161 21 C 8.531564 6.310150 6.508852 6.131031 6.725060 22 C 9.485639 7.381244 7.567788 7.321301 7.829369 23 C 9.564014 7.548554 7.584866 7.508277 7.869314 24 C 8.698241 6.686581 6.541155 6.558198 6.809107 25 C 7.652439 5.486420 5.286969 5.200036 5.508911 26 C 3.289880 2.527691 1.516852 2.516199 3.004239 27 C 4.023250 3.635921 2.525856 3.555028 3.567906 28 C 4.603716 4.771060 3.793516 4.696174 4.572017 29 C 4.615148 5.106180 4.334281 5.072599 5.081092 30 C 3.981996 4.383987 3.832053 4.406836 4.702387 31 C 3.266115 3.081881 2.546893 3.134103 3.707938 32 H 3.123194 4.454179 5.118835 6.635765 7.563473 33 H 1.077242 2.824330 3.702716 4.709136 5.898381 34 H 4.705298 2.636694 1.919509 2.479204 3.009008 35 H 4.634243 2.753522 2.157468 1.089601 2.153845 36 H 7.918677 5.584711 5.821911 4.936883 5.688581 37 H 8.707976 6.489839 6.815573 6.306848 7.009021 38 H 10.312041 8.254091 8.534787 8.253634 8.805201 39 H 9.001508 7.130692 6.869687 7.025289 7.144929 40 H 7.109814 4.979565 4.552093 4.566368 4.737710 41 H 4.532023 3.894882 2.722456 3.780313 3.654163 42 H 5.438533 6.153184 5.413634 6.115878 6.037332 43 H 4.437177 5.042145 4.676266 5.095442 5.453621 44 H 2.639070 1.086283 2.183298 2.663834 4.134529 45 H 3.272356 1.087347 2.157234 2.846543 4.213213 46 H 6.183929 4.175126 2.772160 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818469 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257945 6.734673 27 C 4.828070 7.187818 6.530106 10.533946 7.362840 28 C 6.071540 8.466841 7.874729 11.876792 8.739043 29 C 6.522948 8.911683 8.507783 12.898491 9.517750 30 C 5.829227 8.135197 7.910537 12.682031 9.047039 31 C 4.500167 6.782136 6.560228 11.426213 7.714657 32 H 7.059444 8.501889 7.733266 10.105399 8.039361 33 H 5.474021 7.182326 7.017451 11.440195 8.010626 34 H 2.469943 4.213722 3.203074 7.088032 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718417 2.721980 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847865 7.102465 6.268454 9.800973 6.920215 42 H 7.580136 9.971445 9.579788 13.920791 10.586199 43 H 6.474693 8.684833 8.601676 13.554867 9.808991 44 H 3.044566 4.662523 4.599571 9.535258 5.743978 45 H 2.631892 3.929960 3.455319 7.854241 4.314610 46 H 2.745156 4.782297 4.140391 8.473092 5.014329 47 H 2.699076 4.526469 4.395799 9.382324 5.560900 48 H 3.427887 5.713594 5.374938 10.150516 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999349 7.884733 6.674161 27 C 8.706503 9.618782 9.369052 8.138622 7.046375 28 C 10.083493 11.000261 10.732580 9.483803 8.412459 29 C 10.820357 11.833873 11.693960 10.504732 9.356097 30 C 10.279677 11.387052 11.407485 10.316225 9.085439 31 C 8.923708 10.050479 10.126344 9.084731 7.825789 32 H 8.967009 9.530712 9.244680 8.346247 7.705366 33 H 8.978143 10.028461 10.214562 9.380173 8.252423 34 H 5.148999 6.027414 5.843900 4.703088 3.517494 35 H 6.802510 8.064231 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086829 8.704978 7.418130 6.423301 42 H 11.894912 12.899764 12.734082 11.525445 10.396530 43 H 10.990621 12.148206 12.253394 11.212088 9.951468 44 H 6.708068 7.877754 8.206540 7.445307 6.197483 45 H 5.310729 6.356164 6.568097 5.796516 4.630762 46 H 6.362602 7.338366 7.212598 6.061777 4.842067 47 H 6.749151 7.894657 8.044831 7.085337 5.784751 48 H 7.780636 8.868280 8.852727 7.736750 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138054 5.137028 5.711948 6.258474 6.254085 33 H 3.394578 4.308506 4.738252 4.449487 3.558660 34 H 3.181728 3.591586 4.973235 5.854998 5.614894 35 H 2.709740 3.938254 4.876730 4.949923 4.039021 36 H 7.234980 8.256502 9.528795 9.938565 9.113650 37 H 8.326337 9.154224 10.513594 11.135860 10.472989 38 H 10.034451 10.646282 12.028672 12.830229 12.335272 39 H 8.100620 8.172243 9.469095 10.584152 10.535692 40 H 5.845249 6.097176 7.445378 8.444292 8.269842 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899031 4.197834 5.176407 5.237198 4.263603 45 H 3.443741 4.433334 5.668833 6.124744 5.451744 46 H 3.360040 3.611662 4.716539 5.485211 5.324330 47 H 3.995923 4.610996 5.522541 5.912962 5.448124 48 H 2.664140 3.038842 3.795236 4.214876 3.949847 31 32 33 34 35 31 C 0.000000 32 H 5.716755 0.000000 33 H 2.932506 4.152789 0.000000 34 H 4.416178 5.389052 5.246784 0.000000 35 H 2.804370 7.004386 4.399140 3.488490 0.000000 36 H 7.763777 9.349366 8.016290 5.250112 5.199815 37 H 9.098924 9.416088 9.050818 5.696606 6.828914 38 H 10.984146 10.352251 10.832876 7.057456 8.936652 39 H 9.376970 8.350224 9.752599 4.963623 8.038001 40 H 7.066951 7.169725 7.724453 2.690518 5.584985 41 H 3.358331 5.064375 5.007864 3.154414 4.414022 42 H 3.376739 6.941960 5.223267 6.904349 5.947250 43 H 2.129389 6.932733 3.785506 6.532424 4.530594 44 H 2.972097 5.153431 2.541038 3.533791 2.451127 45 H 4.130979 4.682541 3.704995 2.395660 3.255609 46 H 4.353288 7.438528 6.392356 2.552605 3.054035 47 H 4.500942 8.579562 6.691689 3.836879 2.508507 48 H 3.199553 7.594930 5.775267 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175719 8.844687 10.138025 7.347786 5.422099 42 H 10.993771 12.213861 13.900894 11.566147 9.465806 43 H 9.610534 11.099380 13.062753 11.485302 9.182113 44 H 5.522510 6.719728 8.685248 7.982804 5.776883 45 H 4.826550 5.503556 7.206820 6.318186 4.271948 46 H 5.799920 6.801971 8.358381 6.287426 3.970993 47 H 5.429649 6.936458 8.818252 7.500029 5.133417 48 H 6.718188 8.072323 9.856939 7.990550 5.625197 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246662 4.715716 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371369 6.436864 6.187915 4.651682 4.332074 47 H 4.720074 6.816390 6.074730 4.766623 4.906485 48 H 3.315714 5.103956 4.705246 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628574778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6230050008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000022 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2210 2099. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000101 0.000005791 0.000002230 2 9 0.000002926 0.000004358 0.000002025 3 9 -0.000002795 -0.000002490 -0.000001324 4 8 -0.000001117 -0.000001322 -0.000000609 5 7 0.000005032 -0.000001098 0.000000067 6 7 0.000004756 -0.000003887 -0.000000995 7 7 0.000007335 -0.000003105 -0.000000244 8 7 -0.000001547 0.000001292 0.000000337 9 7 -0.000003697 -0.000007482 -0.000003382 10 6 0.000006321 -0.000004930 -0.000001039 11 6 0.000006411 -0.000000912 0.000000330 12 6 0.000003167 0.000000519 0.000000602 13 6 0.000000328 0.000000708 0.000000278 14 6 -0.000001175 0.000003278 0.000001165 15 6 -0.000004138 0.000003439 0.000000876 16 6 -0.000000896 0.000003135 0.000001149 17 6 -0.000000281 0.000004055 0.000001514 18 6 -0.000001045 0.000001780 0.000000555 19 6 -0.000003184 -0.000006010 -0.000002649 20 6 -0.000001642 -0.000000220 -0.000000259 21 6 -0.000000875 -0.000000019 -0.000000112 22 6 -0.000001397 -0.000001866 -0.000000920 23 6 -0.000002699 -0.000004003 -0.000001916 24 6 -0.000003483 -0.000004252 -0.000002060 25 6 -0.000002906 -0.000002381 -0.000001275 26 6 0.000000189 0.000000884 0.000000333 27 6 -0.000001269 -0.000000911 -0.000000514 28 6 -0.000001397 -0.000000815 -0.000000366 29 6 -0.000000089 0.000001039 0.000000328 30 6 0.000001371 0.000002773 0.000001208 31 6 0.000001405 0.000002683 0.000001227 32 1 0.000006715 -0.000006786 -0.000001856 33 1 0.000006973 0.000000887 0.000001195 34 1 -0.000001322 -0.000001202 -0.000000614 35 1 -0.000000148 0.000004827 0.000001856 36 1 0.000000143 0.000004960 0.000001956 37 1 0.000000181 0.000001613 0.000000658 38 1 -0.000000780 -0.000001698 -0.000000725 39 1 -0.000004485 -0.000005899 -0.000002828 40 1 -0.000003552 -0.000002547 -0.000001400 41 1 -0.000002377 -0.000002289 -0.000001204 42 1 -0.000000219 0.000001038 0.000000367 43 1 0.000002437 0.000004192 0.000001923 44 1 0.000004058 0.000002360 0.000001385 45 1 0.000003195 0.000000097 0.000000424 46 1 -0.000005132 0.000001780 0.000000084 47 1 -0.000005079 0.000005098 0.000001370 48 1 -0.000004320 0.000003538 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007482 RMS 0.000002833 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 0.000000039 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= 1.03D-10 DEPred=-1.60D-11 R=-6.44D+00 Trust test=-6.44D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.34801678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -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 0.000164 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.665573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103274 6.707128 2 9 0 -1.697538 11.031075 3.033331 3 9 0 2.321368 9.169081 -0.074004 4 8 0 1.177219 8.315191 4.492719 5 7 0 1.079593 11.286779 4.980640 6 7 0 2.365608 11.070311 5.324539 7 7 0 2.158119 13.025402 4.211696 8 7 0 -0.480597 7.326322 6.511783 9 7 0 3.577262 4.015172 12.028424 10 6 0 2.968218 12.140231 4.843157 11 6 0 0.976816 12.448667 4.315902 12 6 0 0.046937 10.313840 5.240965 13 6 0 0.063464 9.133601 4.239661 14 6 0 -1.258228 8.319400 4.395987 15 6 0 -1.262765 7.089751 3.487162 16 6 0 -1.428026 7.895489 5.824424 17 6 0 -2.170557 7.374855 8.072370 18 6 0 -0.877252 7.027808 7.795488 19 6 0 2.820838 4.525241 11.312944 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209558 6.270292 10.078505 22 6 0 0.686219 5.659426 10.933965 23 6 0 1.889848 5.153207 10.432470 24 6 0 2.181555 5.265170 9.070343 25 6 0 1.275843 5.875780 8.223209 26 6 0 0.192925 9.629564 2.812041 27 6 0 1.221433 9.171282 1.995194 28 6 0 1.317937 9.627579 0.693812 29 6 0 0.424517 10.533196 0.153494 30 6 0 -0.603793 11.000375 0.960248 31 6 0 -0.697580 10.542479 2.259121 32 1 0 4.028987 12.289531 4.958763 33 1 0 0.036839 12.824728 3.947837 34 1 0 0.991241 7.853602 5.328397 35 1 0 -2.085155 8.975311 4.125429 36 1 0 -2.727373 7.232263 8.982114 37 1 0 -1.127920 6.671720 10.482408 38 1 0 0.464199 5.577253 11.987850 39 1 0 3.110984 4.872927 8.683942 40 1 0 1.495154 5.957224 7.169212 41 1 0 1.937575 8.464192 2.381876 42 1 0 0.535071 10.864591 -0.868048 43 1 0 -1.328195 11.713701 0.596334 44 1 0 -0.907530 10.831551 5.209673 45 1 0 0.199281 9.921133 6.243410 46 1 0 -0.412469 6.452164 3.721728 47 1 0 -2.178395 6.518454 3.627669 48 1 0 -1.197902 7.387585 2.442193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646905 4.215455 4.784680 0.000000 5 N 5.382713 3.401448 5.619259 3.012960 0.000000 6 N 6.202358 4.664796 5.723713 3.113659 1.348688 7 N 7.487707 4.497997 5.767589 4.819463 2.185704 8 N 2.551095 5.225493 7.390491 2.793356 4.523695 9 N 9.328336 12.568139 13.213963 9.002068 10.430047 10 C 7.364667 5.125912 5.781403 4.238091 2.077062 11 C 6.296867 3.287357 5.642232 4.142107 1.342544 12 C 3.966889 2.903664 5.893420 2.414955 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822639 15 C 3.752943 3.991118 5.463654 2.909702 5.033106 16 C 1.731130 4.206512 7.104325 2.955823 4.301276 17 C 1.711847 6.243685 9.474177 4.990565 5.951926 18 C 2.538372 6.275122 8.760429 4.097132 5.467307 19 C 8.171537 11.458341 12.307611 7.973749 9.425943 20 C 3.975418 7.546990 9.488121 4.770625 6.242809 21 C 4.688142 8.632127 10.857348 6.107845 7.267412 22 C 6.059573 9.846671 11.669051 6.984541 8.201458 23 C 6.748997 10.107716 11.256084 6.766582 8.246191 24 C 6.283996 9.205353 9.943799 5.591597 7.362049 25 C 4.971912 7.896385 8.987919 4.458364 6.311234 26 C 5.204205 2.363694 3.615463 2.349700 2.869732 27 C 6.352236 3.613441 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602895 29 C 7.741097 3.611712 2.347469 4.931022 4.929336 30 C 6.834068 2.344119 3.602760 4.781272 4.367993 31 C 5.531433 1.355745 4.055088 3.669419 3.334515 32 H 8.284257 6.171230 6.162947 4.913772 3.115271 33 H 6.208568 2.657362 5.895595 4.683299 2.125866 34 H 4.138297 4.753230 5.717137 0.972631 3.451875 35 H 2.844976 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132991 10.547716 6.047581 6.851561 37 H 4.410409 8.649694 11.382980 6.625032 7.512745 38 H 6.752954 10.705172 12.721581 8.011348 9.059713 39 H 7.106797 9.642307 9.786831 5.758037 7.679746 40 H 4.915242 7.283046 7.966356 3.581160 5.776391 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765043 4.498112 2.587686 5.970729 5.889133 43 H 7.270202 2.557605 4.499306 5.745327 5.020143 44 H 3.696797 2.323873 6.411461 3.345485 2.051426 45 H 3.625124 3.890308 6.706605 2.569111 2.057796 46 H 4.223708 4.805385 5.409536 2.567568 5.213886 47 H 3.538254 4.576922 6.401255 3.903424 5.931436 48 H 4.648440 3.724795 4.678700 3.272049 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850555 6.688254 0.000000 9 N 9.807404 12.012471 7.606790 0.000000 10 C 1.318938 1.355924 6.152427 10.863497 0.000000 11 C 2.201354 1.318696 5.760587 11.720459 2.082982 12 C 2.440383 3.587346 3.289154 9.909895 3.468117 13 C 3.198072 4.419782 2.953777 9.960417 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690860 6.889074 3.133063 10.287471 6.726610 16 C 4.972025 6.463539 1.301552 8.865629 6.189319 17 C 6.464036 8.097587 2.300816 7.744369 7.716452 18 C 5.741389 7.617622 1.376351 6.843714 7.045620 19 C 8.882914 11.095929 6.465034 1.159422 9.993394 20 C 6.221089 8.289312 2.455748 5.377766 7.516411 21 C 7.229928 9.255099 3.729633 4.819519 8.483119 22 C 7.972683 10.080327 4.867822 3.501363 9.181845 23 C 7.831310 10.037004 5.070820 2.586418 9.012314 24 C 6.911192 9.155774 4.228667 3.501534 8.108908 25 C 6.047564 8.245468 2.849233 4.820586 7.316572 26 C 3.620628 4.165661 4.409835 11.310033 4.258066 27 C 3.999998 4.543622 5.167240 11.523936 4.469543 28 C 4.962128 4.962521 6.509938 12.848233 5.123857 29 C 5.549417 5.068084 7.178518 13.908214 5.571887 30 C 5.279135 4.722373 6.658332 13.739680 5.397733 31 C 4.365605 4.258224 5.336280 12.502771 4.761105 32 H 2.094546 2.144705 6.883434 10.892621 1.077444 33 H 3.224353 2.147026 6.088845 12.467508 3.140560 34 H 3.498015 5.418130 1.960799 8.143182 4.745427 35 H 5.063218 5.866520 3.314885 10.914362 6.005700 36 H 7.351661 8.954629 3.340567 7.705719 8.582474 37 H 7.626005 9.512579 4.075953 5.620156 8.859126 38 H 8.842441 10.900131 5.825735 3.483232 10.019452 39 H 7.088635 9.347288 4.861777 3.484066 8.221054 40 H 5.504922 7.690615 2.492034 5.631934 6.768310 41 H 3.954027 4.919504 4.919191 10.748872 4.542400 42 H 6.460752 5.753884 8.246989 14.916047 6.337612 43 H 6.034405 5.190933 7.413505 14.629543 6.056121 44 H 3.283844 3.899634 3.763562 10.633521 4.107116 45 H 2.618760 4.195401 2.695794 8.930707 3.814723 46 H 5.622632 7.074988 2.924586 9.531951 6.711241 47 H 6.651822 7.841353 3.442860 10.486501 7.718122 48 H 5.879540 6.795513 4.132777 11.228143 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503785 1.499654 2.477765 17 C 7.054118 4.644541 4.772179 3.903882 4.682895 18 C 6.703044 4.263533 4.238303 3.656495 4.325983 19 C 10.730316 8.835798 8.880958 8.881368 9.192137 20 C 7.544455 5.242671 5.249701 4.912691 5.438175 21 C 8.531553 6.310140 6.508854 6.131032 6.725069 22 C 9.485621 7.381226 7.567788 7.321303 7.829383 23 C 9.563983 7.548522 7.584859 7.508281 7.869337 24 C 8.698203 6.686538 6.541142 6.558202 6.809136 25 C 7.652406 5.486380 5.286957 5.200040 5.508938 26 C 3.289897 2.527690 1.516852 2.516200 3.004242 27 C 4.023279 3.635920 2.525856 3.555030 3.567910 28 C 4.603741 4.771058 3.793516 4.696175 4.572023 29 C 4.615160 5.106177 4.334281 5.072601 5.081100 30 C 3.981995 4.383984 3.832053 4.406838 4.702395 31 C 3.266114 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118825 6.635759 7.563462 33 H 1.077242 2.824330 3.702741 4.709143 5.898402 34 H 4.705313 2.636688 1.919508 2.479207 3.009013 35 H 4.634236 2.753525 2.157469 1.089601 2.153844 36 H 7.918676 5.584721 5.821917 4.936883 5.688575 37 H 8.707975 6.489843 6.815581 6.306849 7.009023 38 H 10.312027 8.254080 8.534790 8.253636 8.805212 39 H 9.001461 7.130639 6.869669 7.025294 7.144964 40 H 7.109774 4.979516 4.552074 4.566373 4.737745 41 H 4.532059 3.894882 2.722456 3.780314 3.654165 42 H 5.438544 6.153181 5.413634 6.115880 6.037341 43 H 4.437165 5.042141 4.676266 5.095443 5.453630 44 H 2.639063 1.086283 2.183297 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183948 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257942 6.734673 27 C 4.828073 7.187824 6.530112 10.533957 7.362848 28 C 6.071543 8.466845 7.874735 11.876806 8.739052 29 C 6.522949 8.911685 8.507786 12.898496 9.517754 30 C 5.829227 8.135197 7.910535 12.682025 9.047036 31 C 4.500166 6.782136 6.560224 11.426203 7.714651 32 H 7.059459 8.501937 7.733299 10.105416 8.039392 33 H 5.474012 7.182304 7.017425 11.440146 8.010592 34 H 2.469949 4.213734 3.203082 7.088033 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032718 2.677066 4.580232 2.144418 41 H 4.847869 7.102474 6.268464 9.800993 6.920229 42 H 7.580138 9.971447 9.579791 13.920799 10.586204 43 H 6.474692 8.684830 8.601671 13.554857 9.808984 44 H 3.044551 4.662512 4.599545 9.535208 5.743941 45 H 2.631902 3.929982 3.455314 7.854195 4.314586 46 H 2.745155 4.782293 4.140400 8.473126 5.014347 47 H 2.699077 4.526462 4.395808 9.382360 5.560920 48 H 3.427887 5.713590 5.374944 10.150542 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053783 8.999347 7.884727 6.674155 27 C 8.706515 9.618795 9.369062 8.138628 7.046380 28 C 10.083505 11.000274 10.732592 9.483813 8.412466 29 C 10.820363 11.833879 11.693966 10.504736 9.356099 30 C 10.279675 11.387049 11.407480 10.316219 9.085434 31 C 8.923705 10.050473 10.126335 9.084720 7.825779 32 H 8.967066 9.530762 9.244702 8.346241 7.705363 33 H 8.978109 10.028421 10.214516 9.380127 8.252383 34 H 5.149011 6.027424 5.843902 4.703082 3.517487 35 H 6.802508 8.064228 8.377822 7.511467 6.139642 36 H 2.909785 4.235109 5.267327 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286222 9.086849 8.704996 7.418144 6.423312 42 H 11.894918 12.899771 12.734089 11.525451 10.396535 43 H 10.990615 12.148198 12.253385 11.212079 9.951460 44 H 6.708038 7.877717 8.206493 7.445254 6.197434 45 H 5.310720 6.356144 6.568056 5.796460 4.630710 46 H 6.362615 7.338386 7.212628 6.061814 4.842102 47 H 6.749162 7.894676 8.044863 7.085378 5.784789 48 H 7.780644 8.868294 8.852749 7.736778 6.467234 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138016 5.136981 5.711881 6.258397 6.254014 33 H 3.394623 4.308567 4.738318 4.449546 3.558702 34 H 3.181729 3.591589 4.973239 5.855000 5.614895 35 H 2.709738 3.938253 4.876729 4.949922 4.039020 36 H 7.234984 8.256508 9.528799 9.938567 9.113649 37 H 8.326344 9.154239 10.513607 11.135867 10.472989 38 H 10.034455 10.646297 12.028687 12.830236 12.335270 39 H 8.100611 8.172247 9.469103 10.584154 10.535685 40 H 5.845240 6.097176 7.445382 8.444294 8.269836 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668827 6.124739 5.451742 46 H 3.360046 3.611670 4.716550 5.485223 5.324341 47 H 3.995925 4.610998 5.522546 5.912969 5.448130 48 H 2.664143 3.038843 3.795241 4.214885 3.949858 31 32 33 34 35 31 C 0.000000 32 H 5.716702 0.000000 33 H 2.932541 4.152789 0.000000 34 H 4.416178 5.389062 5.246801 0.000000 35 H 2.804369 7.004373 4.399138 3.488492 0.000000 36 H 7.763776 9.349423 8.016264 5.250124 5.199813 37 H 9.098924 9.416165 9.050790 5.696624 6.828911 38 H 10.984142 10.352317 10.832837 7.057468 8.936648 39 H 9.376956 8.350193 9.752549 4.963610 8.038002 40 H 7.066940 7.169694 7.724413 2.690498 5.584988 41 H 3.358331 5.064343 5.007925 3.154419 4.414021 42 H 3.376739 6.941874 5.223325 6.904352 5.947249 43 H 2.129389 6.932659 3.785534 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533781 2.451125 45 H 4.130978 4.682550 3.704984 2.395648 3.255621 46 H 4.353296 7.438524 6.392385 2.552610 3.054035 47 H 4.500946 8.579553 6.691701 3.836886 2.508506 48 H 3.199561 7.594904 5.775299 3.652355 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175729 8.844707 10.138047 7.347797 5.422104 42 H 10.993773 12.213868 13.900902 11.566153 9.465810 43 H 9.610530 11.099376 13.062745 11.485291 9.182105 44 H 5.522501 6.719710 8.685216 7.982745 5.776829 45 H 4.826575 5.503568 7.206808 6.318117 4.271882 46 H 5.799914 6.801976 8.358397 6.287470 3.971037 47 H 5.429639 6.936457 8.818265 7.500080 5.133466 48 H 6.718182 8.072324 9.856950 7.990585 5.625228 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246669 4.715722 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371375 6.436877 6.187925 4.651677 4.332074 47 H 4.720075 6.816398 6.074736 4.766617 4.906492 48 H 3.315711 5.103965 4.705258 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633075764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234550898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000023 -0.000012 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3038 1487. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000134 0.000005768 0.000002285 2 9 0.000002932 0.000004322 0.000002041 3 9 -0.000002819 -0.000002486 -0.000001278 4 8 -0.000001068 -0.000001406 -0.000000716 5 7 0.000004603 -0.000001513 0.000000092 6 7 0.000004520 -0.000003640 -0.000000834 7 7 0.000007762 -0.000003146 -0.000000404 8 7 -0.000001413 0.000001299 0.000000305 9 7 -0.000003635 -0.000007572 -0.000003334 10 6 0.000006325 -0.000004607 -0.000001190 11 6 0.000006601 -0.000001038 0.000000507 12 6 0.000003221 0.000000672 0.000000614 13 6 0.000000177 0.000000866 0.000000391 14 6 -0.000001135 0.000003155 0.000001055 15 6 -0.000004093 0.000003416 0.000000802 16 6 -0.000000908 0.000003296 0.000001129 17 6 -0.000000218 0.000004153 0.000001617 18 6 -0.000001166 0.000001714 0.000000549 19 6 -0.000003268 -0.000005902 -0.000002732 20 6 -0.000001634 -0.000000235 -0.000000312 21 6 -0.000000844 -0.000000002 -0.000000098 22 6 -0.000001372 -0.000001885 -0.000000861 23 6 -0.000002708 -0.000004020 -0.000001842 24 6 -0.000003464 -0.000004264 -0.000002076 25 6 -0.000002997 -0.000002365 -0.000001271 26 6 0.000000087 0.000000828 0.000000372 27 6 -0.000001350 -0.000000863 -0.000000476 28 6 -0.000001407 -0.000000731 -0.000000578 29 6 -0.000000095 0.000000981 0.000000434 30 6 0.000001363 0.000002735 0.000001263 31 6 0.000001520 0.000002587 0.000001173 32 1 0.000006642 -0.000006814 -0.000001834 33 1 0.000006919 0.000000908 0.000001142 34 1 -0.000001376 -0.000001195 -0.000000640 35 1 -0.000000098 0.000004818 0.000001859 36 1 0.000000139 0.000004932 0.000001914 37 1 0.000000182 0.000001625 0.000000643 38 1 -0.000000763 -0.000001690 -0.000000776 39 1 -0.000004491 -0.000005925 -0.000002826 40 1 -0.000003568 -0.000002556 -0.000001426 41 1 -0.000002308 -0.000002345 -0.000001149 42 1 -0.000000212 0.000001025 0.000000387 43 1 0.000002435 0.000004194 0.000001909 44 1 0.000004218 0.000002400 0.000001448 45 1 0.000003167 0.000000062 0.000000387 46 1 -0.000005142 0.000001788 0.000000079 47 1 -0.000005084 0.000005119 0.000001388 48 1 -0.000004314 0.000003537 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007762 RMS 0.000002834 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 0.000000044 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= -6.91D-11 DEPred=-1.67D-11 R= 4.15D+00 Trust test= 4.15D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.97977259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000034 0.000004 NO Predicted change in Energy=-1.950810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103306 6.707144 2 9 0 -1.697557 11.031062 3.033304 3 9 0 2.321384 9.169072 -0.073988 4 8 0 1.177221 8.315223 4.492737 5 7 0 1.079576 11.286800 4.980645 6 7 0 2.365577 11.070349 5.324606 7 7 0 2.158128 13.025401 4.211688 8 7 0 -0.480595 7.326326 6.511786 9 7 0 3.577259 4.015118 12.028392 10 6 0 2.968203 12.140255 4.843213 11 6 0 0.976822 12.448666 4.315864 12 6 0 0.046913 10.313865 5.240959 13 6 0 0.063458 9.133618 4.239666 14 6 0 -1.258227 8.319404 4.395992 15 6 0 -1.262748 7.089751 3.487174 16 6 0 -1.428023 7.895501 5.824431 17 6 0 -2.170544 7.374884 8.072384 18 6 0 -0.877245 7.027821 7.795493 19 6 0 2.820837 4.525200 11.312919 20 6 0 0.069068 6.385242 8.712451 21 6 0 -0.209538 6.270308 10.078508 22 6 0 0.686237 5.659429 10.933961 23 6 0 1.889849 5.153181 10.432453 24 6 0 2.181541 5.265129 9.070322 25 6 0 1.275831 5.875753 8.223196 26 6 0 0.192921 9.629568 2.812041 27 6 0 1.221439 9.171286 1.995204 28 6 0 1.317944 9.627569 0.693817 29 6 0 0.424517 10.533170 0.153484 30 6 0 -0.603802 11.000347 0.960227 31 6 0 -0.697590 10.542466 2.259105 32 1 0 4.028967 12.289563 4.958859 33 1 0 0.036859 12.824711 3.947749 34 1 0 0.991239 7.853630 5.328412 35 1 0 -2.085159 8.975306 4.125427 36 1 0 -2.727356 7.232298 8.982131 37 1 0 -1.127886 6.671758 10.482420 38 1 0 0.464229 5.577267 11.987850 39 1 0 3.110957 4.872863 8.683912 40 1 0 1.495130 5.957185 7.169195 41 1 0 1.937586 8.464208 2.381898 42 1 0 0.535073 10.864554 -0.868061 43 1 0 -1.328210 11.713661 0.596301 44 1 0 -0.907553 10.831577 5.209645 45 1 0 0.199239 9.921167 6.243409 46 1 0 -0.412445 6.452174 3.721745 47 1 0 -2.178372 6.518444 3.627683 48 1 0 -1.197887 7.387579 2.442203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646895 4.215456 4.784678 0.000000 5 N 5.382689 3.401470 5.619268 3.012948 0.000000 6 N 6.202313 4.664832 5.723776 3.113665 1.348688 7 N 7.487692 4.498031 5.767577 4.819434 2.185705 8 N 2.551095 5.225504 7.390481 2.793354 4.523701 9 N 9.328336 12.568164 13.213935 9.002066 10.430078 10 C 7.364632 5.125953 5.781451 4.238080 2.077062 11 C 6.296862 3.287379 5.642197 4.142076 1.342544 12 C 3.966868 2.903667 5.893422 2.414954 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752958 3.991114 5.463648 2.909706 5.033106 16 C 1.731130 4.206516 7.104321 2.955820 4.301271 17 C 1.711847 6.243691 9.474170 4.990555 5.951909 18 C 2.538372 6.275133 8.760417 4.097125 5.467305 19 C 8.171536 11.458365 12.307585 7.973746 9.425970 20 C 3.975418 7.547006 9.488105 4.770620 6.242817 21 C 4.688144 8.632142 10.857328 6.107832 7.267408 22 C 6.059574 9.846689 11.669028 6.984531 8.201463 23 C 6.748997 10.107738 11.256061 6.766578 8.246214 24 C 6.283994 9.205376 9.943778 5.591602 7.362085 25 C 4.971910 7.896406 8.987902 4.458370 6.311267 26 C 5.204200 2.363694 3.615463 2.349699 2.869741 27 C 6.352232 3.613440 2.343382 2.640544 3.661745 28 C 7.503110 4.066477 1.344111 4.021672 4.602908 29 C 7.741096 3.611711 2.347469 4.931021 4.929356 30 C 6.834067 2.344118 3.602760 4.781272 4.368017 31 C 5.531430 1.355745 4.055088 3.669419 3.334536 32 H 8.284214 6.171277 6.163023 4.913766 3.115271 33 H 6.208582 2.657364 5.895517 4.683259 2.125865 34 H 4.138285 4.753232 5.717132 0.972631 3.451869 35 H 2.844977 2.359893 6.090176 3.348693 4.011227 36 H 2.442323 7.132996 10.547709 6.047570 6.851541 37 H 4.410412 8.649704 11.382960 6.625013 7.512725 38 H 6.752957 10.705189 12.721557 8.011334 9.059709 39 H 7.106794 9.642333 9.786810 5.758049 7.679797 40 H 4.915238 7.283067 7.966342 3.581178 5.776438 41 H 6.501202 4.497481 2.583701 2.248554 3.931500 42 H 8.765043 4.498112 2.587686 5.970728 5.889154 43 H 7.270202 2.557605 4.499306 5.745326 5.020170 44 H 3.696792 2.323868 6.411454 3.345486 2.051427 45 H 3.625083 3.890305 6.706612 2.569116 2.057795 46 H 4.223722 4.805380 5.409523 2.567571 5.213882 47 H 3.538277 4.576919 6.401250 3.903426 5.931437 48 H 4.648452 3.724787 4.678696 3.272056 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850545 6.688256 0.000000 9 N 9.807406 12.012494 7.606788 0.000000 10 C 1.318938 1.355924 6.152418 10.863498 0.000000 11 C 2.201353 1.318697 5.760599 11.720499 2.082982 12 C 2.440382 3.587347 3.289172 9.909935 3.468117 13 C 3.198088 4.419774 2.953781 9.960427 4.223941 14 C 4.643487 5.818235 2.463229 10.008114 5.715034 15 C 5.690875 6.889068 3.133051 10.287441 6.726617 16 C 4.972010 6.463536 1.301552 8.865628 6.189308 17 C 6.463988 8.097575 2.300816 7.744370 7.716413 18 C 5.741360 7.617619 1.376351 6.843714 7.045595 19 C 8.882912 11.095949 6.465032 1.159422 9.993391 20 C 6.221067 8.289315 2.455747 5.377766 7.516392 21 C 7.229882 9.255091 3.729632 4.819519 8.483079 22 C 7.972647 10.080326 4.867820 3.501363 9.181812 23 C 7.831303 10.037019 5.070819 2.586418 9.012306 24 C 6.911210 9.155801 4.228665 3.501534 8.108923 25 C 6.047578 8.245491 2.849232 4.820586 7.316583 26 C 3.620671 4.165661 4.409836 11.310036 4.258098 27 C 4.000050 4.543610 5.167234 11.523924 4.469577 28 C 4.962192 4.962518 6.509932 12.848218 5.123908 29 C 5.549484 5.068101 7.178515 13.908208 5.571950 30 C 5.279196 4.722404 6.658334 13.739686 5.397795 31 C 4.365655 4.258247 5.336284 12.502782 4.761153 32 H 2.094545 2.144705 6.883418 10.892602 1.077444 33 H 3.224353 2.147027 6.088865 12.467565 3.140560 34 H 3.498013 5.418111 1.960795 8.143181 4.745414 35 H 5.063228 5.866532 3.314886 10.914363 6.005713 36 H 7.351605 8.954615 3.340567 7.705720 8.582428 37 H 7.625938 9.512558 4.075952 5.620156 8.859067 38 H 8.842392 10.900124 5.825734 3.483232 10.019407 39 H 7.088678 9.347329 4.861775 3.484065 8.221091 40 H 5.504964 7.690650 2.492032 5.631934 6.768345 41 H 3.954070 4.919476 4.919181 10.748850 4.542418 42 H 6.460822 5.753905 8.246985 14.916038 6.337680 43 H 6.034465 5.190976 7.413509 14.629555 6.056188 44 H 3.283840 3.899640 3.763594 10.633577 4.107116 45 H 2.618747 4.195403 2.695811 8.930759 3.814716 46 H 5.622642 7.074970 2.924571 9.531913 6.711240 47 H 6.651831 7.841351 3.442843 10.486460 7.718129 48 H 5.879567 6.795510 4.132767 11.228114 6.760850 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439416 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866888 3.896907 2.549992 1.529058 0.000000 16 C 5.365665 2.892121 2.503783 1.499654 2.477765 17 C 7.054120 4.644534 4.772174 3.903883 4.682900 18 C 6.703055 4.263544 4.238303 3.656494 4.325976 19 C 10.730353 8.835836 8.880966 8.881364 9.192109 20 C 7.544474 5.242693 5.249705 4.912689 5.438160 21 C 8.531566 6.310151 6.508852 6.131031 6.725060 22 C 9.485641 7.381246 7.567789 7.321301 7.829368 23 C 9.564015 7.548556 7.584867 7.508277 7.869312 24 C 8.698242 6.686583 6.541155 6.558198 6.809105 25 C 7.652440 5.486422 5.286969 5.200036 5.508909 26 C 3.289878 2.527691 1.516852 2.516199 3.004238 27 C 4.023247 3.635921 2.525855 3.555028 3.567905 28 C 4.603713 4.771060 3.793516 4.696173 4.572016 29 C 4.615147 5.106181 4.334281 5.072599 5.081091 30 C 3.981997 4.383988 3.832053 4.406836 4.702386 31 C 3.266116 3.081881 2.546893 3.134103 3.707937 32 H 3.123194 4.454179 5.118836 6.635766 7.563474 33 H 1.077242 2.824330 3.702714 4.709135 5.898379 34 H 4.705297 2.636695 1.919509 2.479203 3.009008 35 H 4.634244 2.753522 2.157468 1.089601 2.153845 36 H 7.918679 5.584711 5.821911 4.936883 5.688581 37 H 8.707978 6.489840 6.815573 6.306848 7.009021 38 H 10.312043 8.254093 8.534788 8.253634 8.805200 39 H 9.001509 7.130694 6.869688 7.025288 7.144927 40 H 7.109815 4.979568 4.552093 4.566367 4.737708 41 H 4.532019 3.894882 2.722456 3.780313 3.654163 42 H 5.438533 6.153184 5.413634 6.115878 6.037331 43 H 4.437178 5.042145 4.676266 5.095441 5.453620 44 H 2.639070 1.086283 2.183298 2.663834 4.134529 45 H 3.272356 1.087347 2.157234 2.846542 4.213212 46 H 6.183927 4.175126 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818468 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257945 6.734673 27 C 4.828069 7.187818 6.530105 10.533945 7.362839 28 C 6.071539 8.466840 7.874728 11.876791 8.739042 29 C 6.522947 8.911683 8.507783 12.898490 9.517750 30 C 5.829227 8.135198 7.910537 12.682031 9.047039 31 C 4.500167 6.782137 6.560228 11.426213 7.714657 32 H 7.059443 8.501885 7.733262 10.105394 8.039356 33 H 5.474023 7.182330 7.017454 11.440199 8.010629 34 H 2.469943 4.213722 3.203074 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718418 2.721980 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847864 7.102464 6.268453 9.800972 6.920214 42 H 7.580136 9.971445 9.579788 13.920790 10.586198 43 H 6.474693 8.684833 8.601676 13.554868 9.808991 44 H 3.044567 4.662525 4.599574 9.535262 5.743981 45 H 2.631891 3.929959 3.455320 7.854245 4.314612 46 H 2.745156 4.782297 4.140391 8.473091 5.014328 47 H 2.699076 4.526468 4.395798 9.382322 5.560899 48 H 3.427887 5.713594 5.374938 10.150515 6.475018 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999349 7.884732 6.674160 27 C 8.706502 9.618781 9.369051 8.138621 7.046374 28 C 10.083493 11.000260 10.732579 9.483802 8.412457 29 C 10.820357 11.833872 11.693960 10.504732 9.356096 30 C 10.279677 11.387053 11.407485 10.316225 9.085439 31 C 8.923709 10.050480 10.126344 9.084731 7.825789 32 H 8.967004 9.530706 9.244675 8.346243 7.705363 33 H 8.978147 10.028466 10.214565 9.380175 8.252425 34 H 5.148998 6.027414 5.843899 4.703088 3.517494 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286202 9.086828 8.704977 7.418128 6.423300 42 H 11.894911 12.899763 12.734081 11.525444 10.396529 43 H 10.990622 12.148207 12.253395 11.212089 9.951468 44 H 6.708071 7.877758 8.206544 7.445311 6.197487 45 H 5.310730 6.356166 6.568101 5.796520 4.630765 46 H 6.362601 7.338365 7.212597 6.061775 4.842066 47 H 6.749150 7.894655 8.044828 7.085334 5.784748 48 H 7.780635 8.868279 8.852725 7.736749 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138058 5.137033 5.711955 6.258483 6.254093 33 H 3.394573 4.308500 4.738245 4.449482 3.558656 34 H 3.181728 3.591586 4.973235 5.854998 5.614893 35 H 2.709740 3.938254 4.876730 4.949923 4.039022 36 H 7.234980 8.256501 9.528794 9.938565 9.113650 37 H 8.326337 9.154224 10.513594 11.135860 10.472989 38 H 10.034451 10.646281 12.028671 12.830229 12.335272 39 H 8.100620 8.172242 9.469094 10.584151 10.535692 40 H 5.845249 6.097175 7.445376 8.444291 8.269842 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197834 5.176406 5.237197 4.263602 45 H 3.443742 4.433335 5.668833 6.124744 5.451744 46 H 3.360039 3.611660 4.716537 5.485209 5.324329 47 H 3.995922 4.610995 5.522540 5.912962 5.448123 48 H 2.664140 3.038842 3.795236 4.214875 3.949846 31 32 33 34 35 31 C 0.000000 32 H 5.716761 0.000000 33 H 2.932503 4.152789 0.000000 34 H 4.416178 5.389050 5.246782 0.000000 35 H 2.804370 7.004387 4.399141 3.488489 0.000000 36 H 7.763777 9.349361 8.016294 5.250111 5.199815 37 H 9.098925 9.416082 9.050823 5.696605 6.828915 38 H 10.984147 10.352245 10.832881 7.057455 8.936652 39 H 9.376970 8.350222 9.752600 4.963623 8.038001 40 H 7.066951 7.169723 7.724454 2.690519 5.584985 41 H 3.358331 5.064379 5.007857 3.154414 4.414022 42 H 3.376739 6.941969 5.223261 6.904349 5.947250 43 H 2.129389 6.932742 3.785504 6.532424 4.530594 44 H 2.972096 5.153431 2.541040 3.533792 2.451127 45 H 4.130979 4.682540 3.704996 2.395661 3.255607 46 H 4.353287 7.438528 6.392353 2.552604 3.054035 47 H 4.500941 8.579563 6.691688 3.836879 2.508508 48 H 3.199552 7.594933 5.775263 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768861 4.285824 4.942320 2.465972 0.000000 41 H 8.175718 8.844685 10.138023 7.347785 5.422098 42 H 10.993772 12.213861 13.900894 11.566146 9.465805 43 H 9.610534 11.099381 13.062754 11.485302 9.182113 44 H 5.522512 6.719732 8.685252 7.982808 5.776887 45 H 4.826549 5.503557 7.206822 6.318190 4.271951 46 H 5.799920 6.801971 8.358380 6.287423 3.970991 47 H 5.429649 6.936458 8.818250 7.500026 5.133414 48 H 6.718188 8.072323 9.856938 7.990549 5.625195 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371367 6.436863 6.187913 4.651682 4.332074 47 H 4.720074 6.816390 6.074729 4.766623 4.906484 48 H 3.315714 5.103954 4.705244 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628051232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229526479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000025 0.000013 -0.000013 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000099 0.000005793 0.000002224 2 9 0.000002928 0.000004364 0.000002020 3 9 -0.000002794 -0.000002489 -0.000001328 4 8 -0.000001122 -0.000001314 -0.000000591 5 7 0.000005079 -0.000001026 0.000000031 6 7 0.000004813 -0.000003919 -0.000000977 7 7 0.000007244 -0.000003123 -0.000000235 8 7 -0.000001553 0.000001284 0.000000345 9 7 -0.000003706 -0.000007475 -0.000003388 10 6 0.000006318 -0.000004985 -0.000001023 11 6 0.000006390 -0.000000857 0.000000311 12 6 0.000003152 0.000000493 0.000000599 13 6 0.000000348 0.000000695 0.000000266 14 6 -0.000001182 0.000003280 0.000001175 15 6 -0.000004138 0.000003441 0.000000883 16 6 -0.000000904 0.000003127 0.000001153 17 6 -0.000000285 0.000004053 0.000001505 18 6 -0.000001032 0.000001784 0.000000550 19 6 -0.000003161 -0.000006027 -0.000002628 20 6 -0.000001645 -0.000000217 -0.000000249 21 6 -0.000000881 -0.000000015 -0.000000122 22 6 -0.000001414 -0.000001855 -0.000000921 23 6 -0.000002694 -0.000004002 -0.000001927 24 6 -0.000003484 -0.000004250 -0.000002075 25 6 -0.000002899 -0.000002385 -0.000001273 26 6 0.000000209 0.000000888 0.000000317 27 6 -0.000001259 -0.000000915 -0.000000519 28 6 -0.000001387 -0.000000835 -0.000000337 29 6 -0.000000093 0.000001050 0.000000317 30 6 0.000001366 0.000002780 0.000001206 31 6 0.000001387 0.000002696 0.000001232 32 1 0.000006727 -0.000006785 -0.000001856 33 1 0.000006987 0.000000876 0.000001204 34 1 -0.000001318 -0.000001202 -0.000000612 35 1 -0.000000153 0.000004829 0.000001856 36 1 0.000000143 0.000004960 0.000001961 37 1 0.000000184 0.000001613 0.000000658 38 1 -0.000000781 -0.000001699 -0.000000717 39 1 -0.000004485 -0.000005898 -0.000002827 40 1 -0.000003551 -0.000002548 -0.000001398 41 1 -0.000002388 -0.000002279 -0.000001211 42 1 -0.000000219 0.000001040 0.000000360 43 1 0.000002437 0.000004191 0.000001925 44 1 0.000004050 0.000002353 0.000001380 45 1 0.000003201 0.000000098 0.000000433 46 1 -0.000005134 0.000001780 0.000000084 47 1 -0.000005079 0.000005097 0.000001369 48 1 -0.000004320 0.000003538 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007475 RMS 0.000002833 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 0.000000049 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= 4.23D-11 DEPred=-1.95D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.65837507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14625 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00002 -0.00002 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34689 0.00000 0.00000 0.00004 0.00004 -1.34686 D15 2.79768 0.00000 0.00000 0.00004 0.00004 2.79772 D16 0.75074 0.00000 0.00000 0.00004 0.00004 0.75078 D17 1.70846 0.00000 0.00000 0.00004 0.00004 1.70849 D18 -0.43015 0.00000 0.00000 0.00004 0.00004 -0.43011 D19 -2.47709 0.00000 0.00000 0.00004 0.00004 -2.47705 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13499 -0.00000 0.00000 -0.00000 -0.00000 -3.13499 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D26 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 0.00000 0.00000 -3.13866 D28 0.01064 0.00000 0.00000 0.00000 0.00000 0.01064 D29 -3.13833 0.00000 0.00000 0.00001 0.00001 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3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000036 0.000004 NO Predicted change in Energy=-2.237859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103273 6.707127 2 9 0 -1.697536 11.031076 3.033333 3 9 0 2.321367 9.169082 -0.074005 4 8 0 1.177219 8.315189 4.492718 5 7 0 1.079594 11.286778 4.980639 6 7 0 2.365610 11.070308 5.324533 7 7 0 2.158117 13.025403 4.211697 8 7 0 -0.480597 7.326321 6.511783 9 7 0 3.577261 4.015174 12.028426 10 6 0 2.968218 12.140230 4.843153 11 6 0 0.976814 12.448668 4.315905 12 6 0 0.046938 10.313838 5.240965 13 6 0 0.063465 9.133600 4.239661 14 6 0 -1.258228 8.319399 4.395987 15 6 0 -1.262765 7.089751 3.487161 16 6 0 -1.428026 7.895488 5.824424 17 6 0 -2.170557 7.374854 8.072369 18 6 0 -0.877252 7.027808 7.795487 19 6 0 2.820838 4.525243 11.312945 20 6 0 0.069062 6.385242 8.712452 21 6 0 -0.209559 6.270293 10.078505 22 6 0 0.686218 5.659428 10.933965 23 6 0 1.889847 5.153208 10.432471 24 6 0 2.181554 5.265171 9.070344 25 6 0 1.275843 5.875780 8.223210 26 6 0 0.192925 9.629564 2.812041 27 6 0 1.221433 9.171282 1.995193 28 6 0 1.317937 9.627580 0.693812 29 6 0 0.424517 10.533199 0.153494 30 6 0 -0.603792 11.000377 0.960250 31 6 0 -0.697579 10.542480 2.259122 32 1 0 4.028987 12.289530 4.958755 33 1 0 0.036835 12.824730 3.947845 34 1 0 0.991241 7.853600 5.328396 35 1 0 -2.085155 8.975311 4.125428 36 1 0 -2.727374 7.232262 8.982113 37 1 0 -1.127921 6.671721 10.482408 38 1 0 0.464198 5.577255 11.987851 39 1 0 3.110984 4.872927 8.683944 40 1 0 1.495154 5.957223 7.169212 41 1 0 1.937575 8.464191 2.381874 42 1 0 0.535072 10.864595 -0.868046 43 1 0 -1.328194 11.713704 0.596337 44 1 0 -0.907529 10.831548 5.209675 45 1 0 0.199284 9.921130 6.243410 46 1 0 -0.412470 6.452162 3.721727 47 1 0 -2.178396 6.518454 3.627668 48 1 0 -1.197902 7.387585 2.442192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646905 4.215455 4.784680 0.000000 5 N 5.382714 3.401446 5.619258 3.012961 0.000000 6 N 6.202360 4.664793 5.723708 3.113659 1.348688 7 N 7.487706 4.497993 5.767590 4.819465 2.185704 8 N 2.551095 5.225492 7.390492 2.793356 4.523694 9 N 9.328336 12.568137 13.213965 9.002068 10.430046 10 C 7.364668 5.125908 5.781399 4.238092 2.077062 11 C 6.296866 3.287355 5.642235 4.142109 1.342544 12 C 3.966889 2.903664 5.893420 2.414955 1.442483 13 C 3.993459 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822638 15 C 3.752943 3.991119 5.463655 2.909702 5.033106 16 C 1.731130 4.206511 7.104326 2.955823 4.301276 17 C 1.711847 6.243684 9.474178 4.990565 5.951926 18 C 2.538372 6.275121 8.760430 4.097132 5.467306 19 C 8.171537 11.458340 12.307613 7.973749 9.425942 20 C 3.975418 7.546989 9.488122 4.770625 6.242808 21 C 4.688142 8.632125 10.857349 6.107845 7.267411 22 C 6.059572 9.846669 11.669053 6.984542 8.201457 23 C 6.748997 10.107715 11.256086 6.766582 8.246190 24 C 6.283996 9.205352 9.943801 5.591598 7.362048 25 C 4.971912 7.896384 8.987921 4.458365 6.311234 26 C 5.204205 2.363694 3.615463 2.349700 2.869731 27 C 6.352236 3.613441 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602894 29 C 7.741097 3.611712 2.347469 4.931023 4.929334 30 C 6.834068 2.344119 3.602761 4.781272 4.367991 31 C 5.531433 1.355745 4.055088 3.669419 3.334513 32 H 8.284259 6.171226 6.162940 4.913773 3.115271 33 H 6.208565 2.657362 5.895602 4.683302 2.125866 34 H 4.138298 4.753230 5.717137 0.972631 3.451876 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132990 10.547717 6.047582 6.851561 37 H 4.410408 8.649691 11.382981 6.625032 7.512744 38 H 6.752954 10.705170 12.721582 8.011349 9.059712 39 H 7.106797 9.642306 9.786833 5.758037 7.679746 40 H 4.915243 7.283046 7.966358 3.581161 5.776391 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765043 4.498112 2.587686 5.970730 5.889131 43 H 7.270201 2.557605 4.499306 5.745327 5.020141 44 H 3.696795 2.323873 6.411461 3.345484 2.051426 45 H 3.625127 3.890308 6.706604 2.569110 2.057797 46 H 4.223707 4.805386 5.409538 2.567568 5.213887 47 H 3.538254 4.576922 6.401256 3.903424 5.931436 48 H 4.648440 3.724797 4.678700 3.272049 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850556 6.688254 0.000000 9 N 9.807405 12.012470 7.606790 0.000000 10 C 1.318938 1.355924 6.152428 10.863500 0.000000 11 C 2.201354 1.318696 5.760587 11.720457 2.082982 12 C 2.440383 3.587346 3.289153 9.909892 3.468117 13 C 3.198071 4.419783 2.953777 9.960417 4.223934 14 C 4.643479 5.818234 2.463231 10.008119 5.715029 15 C 5.690859 6.889075 3.133064 10.287472 6.726609 16 C 4.972026 6.463539 1.301551 8.865629 6.189320 17 C 6.464039 8.097587 2.300816 7.744369 7.716454 18 C 5.741392 7.617622 1.376351 6.843714 7.045622 19 C 8.882916 11.095929 6.465034 1.159422 9.993396 20 C 6.221091 8.289312 2.455748 5.377766 7.516414 21 C 7.229930 9.255098 3.729633 4.819519 8.483121 22 C 7.972686 10.080326 4.867822 3.501363 9.181847 23 C 7.831312 10.037004 5.070820 2.586418 9.012316 24 C 6.911194 9.155774 4.228667 3.501534 8.108910 25 C 6.047565 8.245469 2.849233 4.820586 7.316574 26 C 3.620624 4.165661 4.409835 11.310033 4.258064 27 C 3.999993 4.543623 5.167240 11.523938 4.469540 28 C 4.962123 4.962521 6.509939 12.848235 5.123853 29 C 5.549412 5.068082 7.178518 13.908215 5.571881 30 C 5.279130 4.722370 6.658332 13.739680 5.397727 31 C 4.365601 4.258222 5.336280 12.502771 4.761101 32 H 2.094546 2.144705 6.883436 10.892625 1.077444 33 H 3.224353 2.147026 6.088844 12.467505 3.140560 34 H 3.498016 5.418132 1.960800 8.143182 4.745429 35 H 5.063218 5.866519 3.314885 10.914362 6.005699 36 H 7.351665 8.954629 3.340567 7.705719 8.582477 37 H 7.626008 9.512578 4.075953 5.620156 8.859128 38 H 8.842443 10.900130 5.825735 3.483232 10.019454 39 H 7.088636 9.347289 4.861777 3.484066 8.221056 40 H 5.504923 7.690617 2.492034 5.631934 6.768312 41 H 3.954024 4.919506 4.919192 10.748874 4.542398 42 H 6.460745 5.753882 8.246990 14.916048 6.337606 43 H 6.034400 5.190929 7.413505 14.629543 6.056114 44 H 3.283845 3.899634 3.763559 10.633516 4.107116 45 H 2.618761 4.195401 2.695793 8.930704 3.814724 46 H 5.622632 7.074990 2.924586 9.531952 6.711241 47 H 6.651821 7.841353 3.442861 10.486503 7.718122 48 H 5.879537 6.795513 4.132777 11.228144 6.760829 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439432 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866900 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503785 1.499654 2.477765 17 C 7.054116 4.644541 4.772179 3.903882 4.682895 18 C 6.703042 4.263532 4.238303 3.656495 4.325983 19 C 10.730315 8.835796 8.880957 8.881369 9.192138 20 C 7.544453 5.242669 5.249701 4.912691 5.438176 21 C 8.531550 6.310138 6.508853 6.131032 6.725070 22 C 9.485618 7.381224 7.567787 7.321303 7.829384 23 C 9.563981 7.548519 7.584859 7.508281 7.869339 24 C 8.698202 6.686536 6.541142 6.558203 6.809138 25 C 7.652405 5.486378 5.286957 5.200041 5.508939 26 C 3.289898 2.527690 1.516852 2.516200 3.004243 27 C 4.023282 3.635920 2.525856 3.555030 3.567910 28 C 4.603744 4.771058 3.793516 4.696175 4.572024 29 C 4.615161 5.106177 4.334281 5.072601 5.081101 30 C 3.981995 4.383984 3.832053 4.406838 4.702396 31 C 3.266113 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118824 6.635759 7.563461 33 H 1.077242 2.824330 3.702743 4.709143 5.898405 34 H 4.705315 2.636687 1.919508 2.479207 3.009013 35 H 4.634236 2.753525 2.157469 1.089601 2.153844 36 H 7.918674 5.584721 5.821917 4.936883 5.688575 37 H 8.707972 6.489841 6.815580 6.306849 7.009023 38 H 10.312024 8.254077 8.534789 8.253636 8.805213 39 H 9.001461 7.130637 6.869669 7.025294 7.144966 40 H 7.109775 4.979514 4.552074 4.566374 4.737746 41 H 4.532063 3.894882 2.722456 3.780314 3.654165 42 H 5.438545 6.153181 5.413634 6.115880 6.037342 43 H 4.437163 5.042141 4.676266 5.095443 5.453631 44 H 2.639062 1.086283 2.183297 2.663827 4.134525 45 H 3.272349 1.087347 2.157234 2.846551 4.213218 46 H 6.183950 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818483 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257943 6.734673 27 C 4.828073 7.187825 6.530113 10.533958 7.362849 28 C 6.071543 8.466846 7.874736 11.876807 8.739052 29 C 6.522950 8.911685 8.507786 12.898497 9.517754 30 C 5.829227 8.135196 7.910535 12.682025 9.047036 31 C 4.500166 6.782135 6.560224 11.426202 7.714650 32 H 7.059461 8.501940 7.733302 10.105420 8.039395 33 H 5.474011 7.182300 7.017422 11.440142 8.010589 34 H 2.469950 4.213735 3.203083 7.088033 3.802411 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667718 3.397234 40 H 3.756369 4.032718 2.677066 4.580232 2.144418 41 H 4.847870 7.102474 6.268465 9.800994 6.920230 42 H 7.580139 9.971447 9.579792 13.920800 10.586204 43 H 6.474691 8.684829 8.601671 13.554856 9.808984 44 H 3.044550 4.662509 4.599542 9.535204 5.743938 45 H 2.631903 3.929983 3.455313 7.854192 4.314584 46 H 2.745155 4.782292 4.140400 8.473127 5.014348 47 H 2.699077 4.526462 4.395809 9.382362 5.560922 48 H 3.427887 5.713590 5.374944 10.150543 6.475033 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053782 8.999347 7.884727 6.674156 27 C 8.706515 9.618795 9.369063 8.138630 7.046381 28 C 10.083506 11.000275 10.732594 9.483815 8.412468 29 C 10.820363 11.833879 11.693966 10.504737 9.356100 30 C 10.279674 11.387049 11.407480 10.316219 9.085434 31 C 8.923704 10.050472 10.126334 9.084720 7.825779 32 H 8.967069 9.530766 9.244706 8.346245 7.705366 33 H 8.978104 10.028416 10.214513 9.380125 8.252381 34 H 5.149011 6.027424 5.843902 4.703082 3.517487 35 H 6.802507 8.064228 8.377822 7.511467 6.139642 36 H 2.909785 4.235109 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286224 9.086851 8.704998 7.418145 6.423314 42 H 11.894918 12.899771 12.734090 11.525452 10.396536 43 H 10.990613 12.148197 12.253384 11.212079 9.951460 44 H 6.708034 7.877713 8.206489 7.445251 6.197431 45 H 5.310718 6.356141 6.568053 5.796457 4.630707 46 H 6.362616 7.338387 7.212630 6.061816 4.842103 47 H 6.749164 7.894677 8.044865 7.085380 5.784791 48 H 7.780645 8.868295 8.852750 7.736780 6.467235 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138012 5.136977 5.711875 6.258389 6.254007 33 H 3.394628 4.308573 4.738324 4.449551 3.558706 34 H 3.181729 3.591590 4.973239 5.855001 5.614895 35 H 2.709738 3.938253 4.876728 4.949922 4.039020 36 H 7.234984 8.256508 9.528800 9.938567 9.113648 37 H 8.326343 9.154239 10.513607 11.135867 10.472988 38 H 10.034455 10.646297 12.028688 12.830236 12.335269 39 H 8.100612 8.172248 9.469105 10.584156 10.535685 40 H 5.845240 6.097178 7.445384 8.444295 8.269837 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197840 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668826 6.124739 5.451741 46 H 3.360047 3.611671 4.716551 5.485225 5.324342 47 H 3.995925 4.610999 5.522546 5.912970 5.448131 48 H 2.664143 3.038843 3.795241 4.214886 3.949859 31 32 33 34 35 31 C 0.000000 32 H 5.716697 0.000000 33 H 2.932544 4.152789 0.000000 34 H 4.416178 5.389064 5.246803 0.000000 35 H 2.804369 7.004371 4.399137 3.488493 0.000000 36 H 7.763776 9.349427 8.016259 5.250125 5.199813 37 H 9.098923 9.416169 9.050784 5.696624 6.828910 38 H 10.984141 10.352321 10.832831 7.057469 8.936648 39 H 9.376956 8.350196 9.752548 4.963610 8.038002 40 H 7.066940 7.169697 7.724413 2.690498 5.584988 41 H 3.358331 5.064340 5.007931 3.154419 4.414021 42 H 3.376739 6.941866 5.223330 6.904352 5.947249 43 H 2.129389 6.932651 3.785537 6.532424 4.530593 44 H 2.972104 5.153433 2.541026 3.533780 2.451124 45 H 4.130978 4.682551 3.704983 2.395647 3.255623 46 H 4.353297 7.438524 6.392388 2.552610 3.054035 47 H 4.500946 8.579553 6.691702 3.836886 2.508506 48 H 3.199563 7.594901 5.775302 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175729 8.844708 10.138049 7.347799 5.422106 42 H 10.993772 12.213867 13.900902 11.566154 9.465812 43 H 9.610529 11.099374 13.062744 11.485291 9.182106 44 H 5.522498 6.719706 8.685212 7.982742 5.776827 45 H 4.826576 5.503566 7.206805 6.318114 4.271879 46 H 5.799913 6.801976 8.358398 6.287472 3.971039 47 H 5.429639 6.936458 8.818267 7.500082 5.133468 48 H 6.718182 8.072325 9.856951 7.990586 5.625230 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246670 4.715723 0.000000 45 H 4.478368 7.181621 6.118491 1.767061 0.000000 46 H 3.371376 6.436879 6.187927 4.651676 4.332074 47 H 4.720076 6.816398 6.074737 4.766616 4.906493 48 H 3.315710 5.103966 4.705259 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633573924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235049046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000028 -0.000013 0.000013 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2367 627. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000137 0.000005765 0.000002293 2 9 0.000002929 0.000004316 0.000002048 3 9 -0.000002827 -0.000002484 -0.000001268 4 8 -0.000001056 -0.000001414 -0.000000734 5 7 0.000004545 -0.000001580 0.000000128 6 7 0.000004486 -0.000003605 -0.000000843 7 7 0.000007834 -0.000003139 -0.000000416 8 7 -0.000001396 0.000001303 0.000000302 9 7 -0.000003626 -0.000007580 -0.000003328 10 6 0.000006319 -0.000004562 -0.000001203 11 6 0.000006638 -0.000001068 0.000000514 12 6 0.000003235 0.000000696 0.000000618 13 6 0.000000148 0.000000870 0.000000405 14 6 -0.000001124 0.000003152 0.000001041 15 6 -0.000004091 0.000003412 0.000000794 16 6 -0.000000910 0.000003311 0.000001127 17 6 -0.000000216 0.000004161 0.000001627 18 6 -0.000001179 0.000001710 0.000000546 19 6 -0.000003291 -0.000005884 -0.000002751 20 6 -0.000001632 -0.000000237 -0.000000321 21 6 -0.000000841 -0.000000002 -0.000000092 22 6 -0.000001359 -0.000001895 -0.000000857 23 6 -0.000002704 -0.000004024 -0.000001834 24 6 -0.000003462 -0.000004266 -0.000002063 25 6 -0.000003006 -0.000002361 -0.000001272 26 6 0.000000076 0.000000817 0.000000387 27 6 -0.000001354 -0.000000859 -0.000000477 28 6 -0.000001407 -0.000000716 -0.000000614 29 6 -0.000000094 0.000000970 0.000000452 30 6 0.000001367 0.000002730 0.000001262 31 6 0.000001526 0.000002585 0.000001163 32 1 0.000006630 -0.000006817 -0.000001833 33 1 0.000006905 0.000000916 0.000001135 34 1 -0.000001383 -0.000001197 -0.000000640 35 1 -0.000000093 0.000004818 0.000001858 36 1 0.000000139 0.000004930 0.000001908 37 1 0.000000181 0.000001625 0.000000642 38 1 -0.000000762 -0.000001690 -0.000000783 39 1 -0.000004492 -0.000005926 -0.000002827 40 1 -0.000003570 -0.000002555 -0.000001429 41 1 -0.000002299 -0.000002354 -0.000001141 42 1 -0.000000211 0.000001023 0.000000392 43 1 0.000002436 0.000004193 0.000001908 44 1 0.000004228 0.000002408 0.000001454 45 1 0.000003162 0.000000058 0.000000382 46 1 -0.000005140 0.000001788 0.000000080 47 1 -0.000005085 0.000005122 0.000001390 48 1 -0.000004314 0.000003539 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007834 RMS 0.000002835 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 0.000000055 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= -8.55D-11 DEPred=-2.24D-11 R= 3.82D+00 Trust test= 3.82D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-5.64394610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.693727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902623 8.103308 6.707145 2 9 0 -1.697559 11.031060 3.033302 3 9 0 2.321384 9.169070 -0.073986 4 8 0 1.177220 8.315227 4.492739 5 7 0 1.079574 11.286802 4.980646 6 7 0 2.365574 11.070352 5.324613 7 7 0 2.158131 13.025400 4.211687 8 7 0 -0.480595 7.326327 6.511786 9 7 0 3.577259 4.015114 12.028389 10 6 0 2.968203 12.140256 4.843220 11 6 0 0.976824 12.448665 4.315860 12 6 0 0.046910 10.313868 5.240958 13 6 0 0.063458 9.133620 4.239666 14 6 0 -1.258227 8.319405 4.395992 15 6 0 -1.262747 7.089751 3.487175 16 6 0 -1.428023 7.895502 5.824432 17 6 0 -2.170543 7.374886 8.072385 18 6 0 -0.877245 7.027822 7.795494 19 6 0 2.820838 4.525197 11.312916 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209537 6.270308 10.078508 22 6 0 0.686238 5.659427 10.933960 23 6 0 1.889850 5.153179 10.432452 24 6 0 2.181541 5.265128 9.070320 25 6 0 1.275831 5.875752 8.223195 26 6 0 0.192921 9.629568 2.812041 27 6 0 1.221439 9.171287 1.995205 28 6 0 1.317944 9.627567 0.693818 29 6 0 0.424516 10.533167 0.153482 30 6 0 -0.603803 11.000344 0.960225 31 6 0 -0.697591 10.542464 2.259104 32 1 0 4.028966 12.289565 4.958870 33 1 0 0.036863 12.824709 3.947738 34 1 0 0.991239 7.853633 5.328414 35 1 0 -2.085160 8.975307 4.125427 36 1 0 -2.727355 7.232300 8.982133 37 1 0 -1.127885 6.671758 10.482421 38 1 0 0.464231 5.577265 11.987849 39 1 0 3.110957 4.872861 8.683910 40 1 0 1.495129 5.957184 7.169194 41 1 0 1.937587 8.464210 2.381900 42 1 0 0.535072 10.864549 -0.868063 43 1 0 -1.328212 11.713657 0.596298 44 1 0 -0.907555 10.831580 5.209642 45 1 0 0.199235 9.921171 6.243409 46 1 0 -0.412443 6.452176 3.721746 47 1 0 -2.178371 6.518444 3.627685 48 1 0 -1.197887 7.387579 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646894 4.215456 4.784678 0.000000 5 N 5.382688 3.401473 5.619269 3.012946 0.000000 6 N 6.202309 4.664837 5.723784 3.113666 1.348688 7 N 7.487692 4.498036 5.767576 4.819430 2.185705 8 N 2.551095 5.225505 7.390479 2.793353 4.523702 9 N 9.328336 12.568167 13.213931 9.002065 10.430080 10 C 7.364629 5.125958 5.781457 4.238078 2.077062 11 C 6.296863 3.287382 5.642193 4.142072 1.342544 12 C 3.966866 2.903667 5.893422 2.414954 1.442483 13 C 3.993448 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752959 3.991113 5.463647 2.909706 5.033106 16 C 1.731130 4.206517 7.104320 2.955819 4.301271 17 C 1.711847 6.243692 9.474169 4.990554 5.951908 18 C 2.538372 6.275134 8.760416 4.097124 5.467305 19 C 8.171536 11.458368 12.307582 7.973746 9.425972 20 C 3.975418 7.547008 9.488103 4.770619 6.242818 21 C 4.688144 8.632144 10.857326 6.107832 7.267408 22 C 6.059574 9.846691 11.669026 6.984530 8.201464 23 C 6.748997 10.107740 11.256058 6.766578 8.246215 24 C 6.283994 9.205378 9.943775 5.591602 7.362087 25 C 4.971910 7.896407 8.987900 4.458370 6.311268 26 C 5.204200 2.363694 3.615463 2.349699 2.869743 27 C 6.352231 3.613440 2.343382 2.640543 3.661746 28 C 7.503110 4.066477 1.344111 4.021672 4.602909 29 C 7.741096 3.611711 2.347469 4.931021 4.929358 30 C 6.834068 2.344118 3.602760 4.781272 4.368020 31 C 5.531430 1.355745 4.055088 3.669419 3.334538 32 H 8.284210 6.171283 6.163032 4.913765 3.115271 33 H 6.208585 2.657364 5.895507 4.683254 2.125865 34 H 4.138284 4.753232 5.717132 0.972631 3.451868 35 H 2.844978 2.359893 6.090176 3.348694 4.011228 36 H 2.442323 7.132997 10.547708 6.047569 6.851540 37 H 4.410412 8.649706 11.382959 6.625012 7.512725 38 H 6.752957 10.705192 12.721555 8.011333 9.059710 39 H 7.106794 9.642335 9.786807 5.758049 7.679799 40 H 4.915238 7.283068 7.966340 3.581179 5.776439 41 H 6.501202 4.497481 2.583701 2.248553 3.931499 42 H 8.765043 4.498112 2.587686 5.970728 5.889157 43 H 7.270202 2.557605 4.499306 5.745326 5.020174 44 H 3.696793 2.323867 6.411453 3.345486 2.051427 45 H 3.625079 3.890305 6.706613 2.569116 2.057794 46 H 4.223724 4.805379 5.409521 2.567571 5.213881 47 H 3.538278 4.576919 6.401249 3.903427 5.931437 48 H 4.648453 3.724785 4.678696 3.272057 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850544 6.688255 0.000000 9 N 9.807404 12.012494 7.606788 0.000000 10 C 1.318938 1.355924 6.152416 10.863496 0.000000 11 C 2.201353 1.318697 5.760599 11.720502 2.082982 12 C 2.440382 3.587347 3.289174 9.909939 3.468117 13 C 3.198090 4.419773 2.953782 9.960427 4.223942 14 C 4.643487 5.818235 2.463229 10.008113 5.715035 15 C 5.690876 6.889067 3.133050 10.287439 6.726618 16 C 4.972008 6.463536 1.301552 8.865628 6.189306 17 C 6.463983 8.097575 2.300816 7.744370 7.716409 18 C 5.741356 7.617619 1.376351 6.843714 7.045592 19 C 8.882910 11.095949 6.465032 1.159422 9.993388 20 C 6.221063 8.289315 2.455747 5.377766 7.516389 21 C 7.229878 9.255091 3.729632 4.819519 8.483075 22 C 7.972643 10.080326 4.867820 3.501363 9.181809 23 C 7.831300 10.037020 5.070818 2.586418 9.012303 24 C 6.911209 9.155801 4.228665 3.501534 8.108921 25 C 6.047577 8.245491 2.849231 4.820586 7.316582 26 C 3.620677 4.165661 4.409836 11.310036 4.258102 27 C 4.000057 4.543608 5.167233 11.523923 4.469581 28 C 4.962200 4.962518 6.509931 12.848216 5.123915 29 C 5.549493 5.068103 7.178514 13.908207 5.571958 30 C 5.279203 4.722408 6.658334 13.739687 5.397803 31 C 4.365661 4.258251 5.336284 12.502783 4.761160 32 H 2.094545 2.144705 6.883415 10.892597 1.077444 33 H 3.224353 2.147027 6.088867 12.467570 3.140560 34 H 3.498012 5.418108 1.960794 8.143181 4.745412 35 H 5.063229 5.866533 3.314887 10.914363 6.005714 36 H 7.351599 8.954615 3.340567 7.705720 8.582424 37 H 7.625933 9.512558 4.075952 5.620157 8.859062 38 H 8.842387 10.900124 5.825734 3.483232 10.019403 39 H 7.088678 9.347329 4.861775 3.484065 8.221089 40 H 5.504964 7.690650 2.492032 5.631934 6.768344 41 H 3.954075 4.919473 4.919180 10.748848 4.542420 42 H 6.460830 5.753907 8.246985 14.916036 6.337689 43 H 6.034473 5.190982 7.413509 14.629557 6.056196 44 H 3.283840 3.899640 3.763598 10.633583 4.107116 45 H 2.618745 4.195403 2.695813 8.930764 3.814715 46 H 5.622643 7.074968 2.924570 9.531911 6.711239 47 H 6.651832 7.841351 3.442842 10.486456 7.718129 48 H 5.879571 6.795510 4.132766 11.228112 6.760852 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439414 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866886 3.896907 2.549992 1.529058 0.000000 16 C 5.365666 2.892121 2.503783 1.499654 2.477765 17 C 7.054122 4.644534 4.772173 3.903883 4.682900 18 C 6.703056 4.263545 4.238303 3.656494 4.325975 19 C 10.730355 8.835840 8.880967 8.881364 9.192107 20 C 7.544476 5.242695 5.249706 4.912689 5.438159 21 C 8.531569 6.310154 6.508852 6.131031 6.725059 22 C 9.485644 7.381249 7.567789 7.321301 7.829366 23 C 9.564018 7.548559 7.584867 7.508276 7.869310 24 C 8.698244 6.686587 6.541156 6.558197 6.809103 25 C 7.652441 5.486425 5.286970 5.200036 5.508907 26 C 3.289876 2.527691 1.516852 2.516199 3.004238 27 C 4.023243 3.635921 2.525855 3.555028 3.567905 28 C 4.603710 4.771061 3.793516 4.696173 4.572015 29 C 4.615145 5.106181 4.334281 5.072598 5.081090 30 C 3.981997 4.383988 3.832053 4.406836 4.702385 31 C 3.266116 3.081881 2.546893 3.134102 3.707936 32 H 3.123194 4.454179 5.118837 6.635767 7.563476 33 H 1.077242 2.824330 3.702711 4.709134 5.898376 34 H 4.705294 2.636695 1.919509 2.479203 3.009008 35 H 4.634245 2.753521 2.157468 1.089601 2.153845 36 H 7.918681 5.584711 5.821910 4.936883 5.688581 37 H 8.707981 6.489841 6.815574 6.306849 7.009021 38 H 10.312046 8.254096 8.534788 8.253634 8.805199 39 H 9.001510 7.130698 6.869688 7.025288 7.144924 40 H 7.109815 4.979571 4.552094 4.566367 4.737705 41 H 4.532014 3.894882 2.722456 3.780312 3.654163 42 H 5.438531 6.153185 5.413634 6.115877 6.037330 43 H 4.437180 5.042146 4.676266 5.095441 5.453619 44 H 2.639071 1.086283 2.183298 2.663835 4.134530 45 H 3.272357 1.087347 2.157234 2.846541 4.213212 46 H 6.183924 4.175126 2.772159 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818466 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835223 6.191993 5.722686 10.257945 6.734673 27 C 4.828069 7.187817 6.530104 10.533944 7.362838 28 C 6.071539 8.466840 7.874728 11.876789 8.739041 29 C 6.522947 8.911683 8.507782 12.898489 9.517750 30 C 5.829227 8.135198 7.910538 12.682031 9.047040 31 C 4.500167 6.782137 6.560229 11.426214 7.714658 32 H 7.059441 8.501879 7.733257 10.105389 8.039351 33 H 5.474025 7.182334 7.017458 11.440204 8.010633 34 H 2.469942 4.213720 3.203073 7.088031 3.802404 35 H 2.117646 4.259944 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718418 2.721981 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756365 4.032714 2.677065 4.580232 2.144417 41 H 4.847863 7.102463 6.268451 9.800969 6.920212 42 H 7.580136 9.971445 9.579787 13.920789 10.586198 43 H 6.474693 8.684834 8.601677 13.554869 9.808992 44 H 3.044570 4.662528 4.599578 9.535268 5.743986 45 H 2.631889 3.929958 3.455321 7.854250 4.314614 46 H 2.745156 4.782298 4.140390 8.473088 5.014326 47 H 2.699075 4.526468 4.395797 9.382318 5.560896 48 H 3.427887 5.713594 5.374937 10.150513 6.475017 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053781 8.999349 7.884732 6.674160 27 C 8.706501 9.618780 9.369050 8.138619 7.046372 28 C 10.083492 11.000259 10.732577 9.483800 8.412456 29 C 10.820357 11.833872 11.693959 10.504731 9.356095 30 C 10.279678 11.387054 11.407486 10.316225 9.085439 31 C 8.923710 10.050481 10.126345 9.084732 7.825790 32 H 8.966998 9.530700 9.244670 8.346239 7.705359 33 H 8.978153 10.028471 10.214570 9.380179 8.252428 34 H 5.148997 6.027413 5.843899 4.703088 3.517494 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909790 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286201 9.086825 8.704974 7.418126 6.423298 42 H 11.894911 12.899763 12.734080 11.525443 10.396528 43 H 10.990623 12.148208 12.253396 11.212089 9.951469 44 H 6.708076 7.877763 8.206549 7.445317 6.197492 45 H 5.310732 6.356170 6.568105 5.796525 4.630769 46 H 6.362600 7.338364 7.212594 6.061772 4.842063 47 H 6.749148 7.894653 8.044825 7.085330 5.784745 48 H 7.780634 8.868278 8.852724 7.736747 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138064 5.137040 5.711965 6.258494 6.254103 33 H 3.394567 4.308492 4.738236 4.449474 3.558650 34 H 3.181727 3.591585 4.973235 5.854997 5.614893 35 H 2.709740 3.938254 4.876731 4.949924 4.039022 36 H 7.234980 8.256500 9.528794 9.938565 9.113651 37 H 8.326337 9.154223 10.513593 11.135861 10.472991 38 H 10.034451 10.646280 12.028670 12.830229 12.335273 39 H 8.100620 8.172240 9.469092 10.584149 10.535692 40 H 5.845248 6.097173 7.445375 8.444290 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197833 5.176405 5.237196 4.263601 45 H 3.443742 4.433336 5.668834 6.124745 5.451745 46 H 3.360037 3.611659 4.716535 5.485207 5.324327 47 H 3.995922 4.610995 5.522540 5.912961 5.448122 48 H 2.664140 3.038842 3.795235 4.214874 3.949844 31 32 33 34 35 31 C 0.000000 32 H 5.716768 0.000000 33 H 2.932498 4.152789 0.000000 34 H 4.416178 5.389048 5.246779 0.000000 35 H 2.804370 7.004389 4.399142 3.488489 0.000000 36 H 7.763778 9.349355 8.016300 5.250110 5.199815 37 H 9.098926 9.416075 9.050829 5.696604 6.828915 38 H 10.984148 10.352238 10.832888 7.057454 8.936653 39 H 9.376970 8.350219 9.752603 4.963624 8.038001 40 H 7.066951 7.169721 7.724455 2.690519 5.584984 41 H 3.358331 5.064383 5.007849 3.154413 4.414023 42 H 3.376739 6.941981 5.223253 6.904348 5.947251 43 H 2.129389 6.932752 3.785501 6.532423 4.530594 44 H 2.972095 5.153431 2.541041 3.533793 2.451128 45 H 4.130980 4.682539 3.704997 2.395662 3.255605 46 H 4.353286 7.438528 6.392349 2.552604 3.054035 47 H 4.500941 8.579564 6.691687 3.836878 2.508508 48 H 3.199551 7.594936 5.775259 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263488 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768861 4.285824 4.942320 2.465972 0.000000 41 H 8.175717 8.844684 10.138021 7.347782 5.422096 42 H 10.993772 12.213861 13.900894 11.566144 9.465803 43 H 9.610535 11.099383 13.062756 11.485302 9.182113 44 H 5.522515 6.719736 8.685258 7.982813 5.776891 45 H 4.826547 5.503558 7.206825 6.318196 4.271956 46 H 5.799921 6.801970 8.358378 6.287420 3.970988 47 H 5.429649 6.936457 8.818248 7.500022 5.133410 48 H 6.718188 8.072322 9.856937 7.990546 5.625193 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246660 4.715714 0.000000 45 H 4.478376 7.181628 6.118494 1.767061 0.000000 46 H 3.371366 6.436860 6.187911 4.651683 4.332074 47 H 4.720073 6.816389 6.074728 4.766624 4.906483 48 H 3.315715 5.103953 4.705242 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6627334759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228810025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000031 0.000014 -0.000014 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2366. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2366. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000096 0.000005796 0.000002216 2 9 0.000002930 0.000004371 0.000002014 3 9 -0.000002788 -0.000002490 -0.000001336 4 8 -0.000001136 -0.000001303 -0.000000571 5 7 0.000005132 -0.000000962 0.000000001 6 7 0.000004855 -0.000003952 -0.000000973 7 7 0.000007164 -0.000003128 -0.000000223 8 7 -0.000001571 0.000001279 0.000000352 9 7 -0.000003716 -0.000007465 -0.000003395 10 6 0.000006323 -0.000005039 -0.000001006 11 6 0.000006362 -0.000000819 0.000000301 12 6 0.000003139 0.000000464 0.000000594 13 6 0.000000379 0.000000688 0.000000249 14 6 -0.000001191 0.000003285 0.000001190 15 6 -0.000004141 0.000003444 0.000000894 16 6 -0.000000905 0.000003110 0.000001154 17 6 -0.000000288 0.000004044 0.000001496 18 6 -0.000001018 0.000001788 0.000000549 19 6 -0.000003137 -0.000006046 -0.000002608 20 6 -0.000001648 -0.000000214 -0.000000240 21 6 -0.000000884 -0.000000015 -0.000000129 22 6 -0.000001425 -0.000001846 -0.000000926 23 6 -0.000002700 -0.000003997 -0.000001936 24 6 -0.000003487 -0.000004248 -0.000002089 25 6 -0.000002889 -0.000002389 -0.000001272 26 6 0.000000219 0.000000899 0.000000304 27 6 -0.000001253 -0.000000919 -0.000000520 28 6 -0.000001387 -0.000000849 -0.000000304 29 6 -0.000000093 0.000001060 0.000000301 30 6 0.000001365 0.000002784 0.000001204 31 6 0.000001379 0.000002699 0.000001240 32 1 0.000006740 -0.000006780 -0.000001858 33 1 0.000007000 0.000000867 0.000001214 34 1 -0.000001310 -0.000001201 -0.000000612 35 1 -0.000000159 0.000004829 0.000001857 36 1 0.000000144 0.000004962 0.000001967 37 1 0.000000185 0.000001614 0.000000660 38 1 -0.000000781 -0.000001700 -0.000000710 39 1 -0.000004484 -0.000005897 -0.000002827 40 1 -0.000003550 -0.000002549 -0.000001394 41 1 -0.000002397 -0.000002270 -0.000001219 42 1 -0.000000219 0.000001042 0.000000357 43 1 0.000002436 0.000004192 0.000001926 44 1 0.000004037 0.000002345 0.000001373 45 1 0.000003208 0.000000104 0.000000438 46 1 -0.000005136 0.000001780 0.000000084 47 1 -0.000005078 0.000005094 0.000001366 48 1 -0.000004320 0.000003537 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007465 RMS 0.000002833 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 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= 1.29D-10 DEPred=-2.69D-11 R=-4.79D+00 Trust test=-4.79D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.80646809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221167D-03 Quartic linear search produced a step of -0.93454. Iteration 1 RMS(Cart)= 0.00003527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 -0.00000 0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 -0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 -0.00000 0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 -0.00000 0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R35 2.60987 -0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64090 0.00000 -0.00000 0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 -0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85417 0.00000 -0.00000 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0.00000 3.13377 D102 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 -0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 -0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 -0.00000 0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 0.00000 0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 0.00000 3.12270 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.850075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103278 6.707131 2 9 0 -1.697537 11.031071 3.033328 3 9 0 2.321378 9.169078 -0.073996 4 8 0 1.177220 8.315193 4.492724 5 7 0 1.079588 11.286787 4.980634 6 7 0 2.365606 11.070323 5.324524 7 7 0 2.158105 13.025415 4.211685 8 7 0 -0.480595 7.326326 6.511787 9 7 0 3.577257 4.015151 12.028417 10 6 0 2.968210 12.140245 4.843140 11 6 0 0.976803 12.448677 4.315899 12 6 0 0.046937 10.313845 5.240965 13 6 0 0.063466 9.133603 4.239665 14 6 0 -1.258227 8.319402 4.395991 15 6 0 -1.262763 7.089753 3.487167 16 6 0 -1.428024 7.895493 5.824428 17 6 0 -2.170556 7.374858 8.072374 18 6 0 -0.877251 7.027811 7.795491 19 6 0 2.820834 4.525226 11.312939 20 6 0 0.069063 6.385241 8.712454 21 6 0 -0.209555 6.270294 10.078508 22 6 0 0.686221 5.659423 10.933965 23 6 0 1.889846 5.153197 10.432467 24 6 0 2.181550 5.265158 9.070339 25 6 0 1.275839 5.875773 8.223208 26 6 0 0.192928 9.629563 2.812044 27 6 0 1.221440 9.171281 1.995199 28 6 0 1.317945 9.627576 0.693817 29 6 0 0.424524 10.533190 0.153495 30 6 0 -0.603789 11.000369 0.960246 31 6 0 -0.697576 10.542475 2.259120 32 1 0 4.028979 12.289548 4.958739 33 1 0 0.036823 12.824736 3.947841 34 1 0 0.991242 7.853607 5.328404 35 1 0 -2.085153 8.975314 4.125431 36 1 0 -2.727372 7.232264 8.982117 37 1 0 -1.127914 6.671726 10.482413 38 1 0 0.464203 5.577251 11.987852 39 1 0 3.110976 4.872909 8.683937 40 1 0 1.495148 5.957215 7.169210 41 1 0 1.937583 8.464193 2.381884 42 1 0 0.535079 10.864583 -0.868047 43 1 0 -1.328191 11.713692 0.596330 44 1 0 -0.907532 10.831552 5.209673 45 1 0 0.199284 9.921142 6.243411 46 1 0 -0.412469 6.452164 3.721735 47 1 0 -2.178395 6.518457 3.627672 48 1 0 -1.197898 7.387585 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626118 5.410559 0.000000 4 O 4.646904 4.215455 4.784679 0.000000 5 N 5.382715 3.401443 5.619255 3.012965 0.000000 6 N 6.202363 4.664788 5.723697 3.113662 1.348688 7 N 7.487707 4.497989 5.767587 4.819471 2.185705 8 N 2.551095 5.225492 7.390489 2.793353 4.523699 9 N 9.328336 12.568143 13.213955 9.002067 10.430066 10 C 7.364671 5.125903 5.781389 4.238096 2.077062 11 C 6.296865 3.287353 5.642236 4.142115 1.342544 12 C 3.966890 2.903664 5.893419 2.414956 1.442483 13 C 3.993459 2.856005 4.868993 1.405091 2.493540 14 C 2.844671 3.066430 5.789326 2.437370 3.822638 15 C 3.752943 3.991113 5.463656 2.909702 5.033106 16 C 1.731130 4.206510 7.104326 2.955821 4.301277 17 C 1.711847 6.243687 9.474177 4.990563 5.951930 18 C 2.538372 6.275122 8.760427 4.097130 5.467313 19 C 8.171536 11.458345 12.307603 7.973747 9.425961 20 C 3.975418 7.546992 9.488117 4.770623 6.242820 21 C 4.688143 8.632129 10.857343 6.107842 7.267421 22 C 6.059573 9.846674 11.669046 6.984539 8.201471 23 C 6.748997 10.107719 11.256078 6.766580 8.246207 24 C 6.283995 9.205356 9.943793 5.591596 7.362067 25 C 4.971911 7.896387 8.987915 4.458364 6.311250 26 C 5.204206 2.363694 3.615463 2.349699 2.869728 27 C 6.352237 3.613440 2.343382 2.640544 3.661736 28 C 7.503114 4.066477 1.344111 4.021673 4.602890 29 C 7.741098 3.611712 2.347469 4.931022 4.929330 30 C 6.834070 2.344119 3.602761 4.781272 4.367987 31 C 5.531434 1.355745 4.055088 3.669418 3.334509 32 H 8.284262 6.171220 6.162926 4.913776 3.115272 33 H 6.208563 2.657361 5.895608 4.683308 2.125866 34 H 4.138296 4.753229 5.717137 0.972631 3.451880 35 H 2.844978 2.359889 6.090177 3.348693 4.011218 36 H 2.442323 7.132993 10.547716 6.047580 6.851567 37 H 4.410410 8.649695 11.382976 6.625028 7.512751 38 H 6.752955 10.705175 12.721576 8.011345 9.059724 39 H 7.106796 9.642310 9.786824 5.758038 7.679767 40 H 4.915240 7.283047 7.966352 3.581161 5.776409 41 H 6.501209 4.497480 2.583701 2.248555 3.931500 42 H 8.765044 4.498112 2.587686 5.970729 5.889127 43 H 7.270203 2.557605 4.499306 5.745326 5.020137 44 H 3.696795 2.323874 6.411461 3.345485 2.051425 45 H 3.625129 3.890309 6.706602 2.569111 2.057797 46 H 4.223706 4.805382 5.409539 2.567570 5.213889 47 H 3.538254 4.576915 6.401258 3.903425 5.931436 48 H 4.648441 3.724790 4.678702 3.272049 5.180191 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850563 6.688260 0.000000 9 N 9.807432 12.012499 7.606789 0.000000 10 C 1.318938 1.355924 6.152435 10.863531 0.000000 11 C 2.201353 1.318697 5.760591 11.720480 2.082982 12 C 2.440383 3.587347 3.289156 9.909905 3.468118 13 C 3.198070 4.419784 2.953776 9.960419 4.223934 14 C 4.643479 5.818233 2.463231 10.008117 5.715028 15 C 5.690859 6.889074 3.133063 10.287465 6.726609 16 C 4.972029 6.463540 1.301552 8.865629 6.189323 17 C 6.464046 8.097592 2.300816 7.744370 7.716461 18 C 5.741402 7.617631 1.376351 6.843714 7.045632 19 C 8.882941 11.095955 6.465033 1.159422 9.993425 20 C 6.221107 8.289326 2.455748 5.377766 7.516430 21 C 7.229944 9.255111 3.729633 4.819519 8.483136 22 C 7.972704 10.080344 4.867821 3.501363 9.181867 23 C 7.831335 10.037027 5.070820 2.586418 9.012341 24 C 6.911219 9.155799 4.228666 3.501534 8.108938 25 C 6.047587 8.245489 2.849233 4.820586 7.316597 26 C 3.620618 4.165660 4.409834 11.310033 4.258059 27 C 3.999985 4.543622 5.167238 11.523932 4.469533 28 C 4.962113 4.962517 6.509936 12.848228 5.123843 29 C 5.549401 5.068076 7.178516 13.908211 5.571870 30 C 5.279121 4.722364 6.658331 13.739680 5.397718 31 C 4.365594 4.258217 5.336279 12.502772 4.761094 32 H 2.094546 2.144705 6.883443 10.892661 1.077444 33 H 3.224353 2.147026 6.088846 12.467524 3.140560 34 H 3.498021 5.418138 1.960797 8.143180 4.745435 35 H 5.063215 5.866515 3.314885 10.914362 6.005695 36 H 7.351674 8.954636 3.340567 7.705719 8.582486 37 H 7.626018 9.512586 4.075953 5.620156 8.859138 38 H 8.842460 10.900147 5.825735 3.483232 10.019473 39 H 7.088665 9.347318 4.861777 3.484066 8.221088 40 H 5.504947 7.690638 2.492033 5.631934 6.768337 41 H 3.954016 4.919506 4.919189 10.748865 4.542393 42 H 6.460734 5.753875 8.246988 14.916043 6.337594 43 H 6.034391 5.190922 7.413504 14.629544 6.056105 44 H 3.283845 3.899634 3.763560 10.633529 4.107116 45 H 2.618763 4.195402 2.695799 8.930718 3.814725 46 H 5.622635 7.074993 2.924584 9.531942 6.711245 47 H 6.651821 7.841352 3.442862 10.486495 7.718122 48 H 5.879534 6.795510 4.132776 11.228135 6.760825 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439434 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866900 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892121 2.503784 1.499654 2.477765 17 C 7.054119 4.644544 4.772179 3.903883 4.682894 18 C 6.703048 4.263537 4.238303 3.656495 4.325981 19 C 10.730335 8.835807 8.880959 8.881367 9.192131 20 C 7.544464 5.242676 5.249702 4.912691 5.438173 21 C 8.531560 6.310144 6.508853 6.131032 6.725068 22 C 9.485631 7.381232 7.567788 7.321303 7.829380 23 C 9.563999 7.548530 7.584860 7.508280 7.869332 24 C 8.698221 6.686548 6.541144 6.558201 6.809130 25 C 7.652421 5.486389 5.286958 5.200039 5.508932 26 C 3.289900 2.527689 1.516851 2.516200 3.004241 27 C 4.023284 3.635919 2.525856 3.555030 3.567911 28 C 4.603745 4.771057 3.793516 4.696176 4.572024 29 C 4.615161 5.106176 4.334281 5.072600 5.081099 30 C 3.981993 4.383983 3.832053 4.406837 4.702392 31 C 3.266112 3.081877 2.546893 3.134102 3.707941 32 H 3.123194 4.454180 5.118823 6.635759 7.563461 33 H 1.077242 2.824331 3.702747 4.709142 5.898404 34 H 4.705320 2.636689 1.919508 2.479207 3.009015 35 H 4.634232 2.753523 2.157469 1.089601 2.153845 36 H 7.918678 5.584725 5.821918 4.936883 5.688573 37 H 8.707978 6.489844 6.815580 6.306849 7.009022 38 H 10.312037 8.254084 8.534789 8.253636 8.805210 39 H 9.001483 7.130651 6.869671 7.025292 7.144957 40 H 7.109792 4.979525 4.552076 4.566371 4.737738 41 H 4.532065 3.894880 2.722456 3.780315 3.654169 42 H 5.438544 6.153180 5.413633 6.115880 6.037339 43 H 4.437161 5.042141 4.676265 5.095441 5.453626 44 H 2.639061 1.086283 2.183297 2.663825 4.134522 45 H 3.272349 1.087347 2.157235 2.846554 4.213220 46 H 6.183953 4.175128 2.772162 2.157894 1.088367 47 H 6.752513 4.686126 3.498495 2.163429 1.088348 48 H 5.818482 4.236237 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191997 5.722687 10.257942 6.734672 27 C 4.828073 7.187824 6.530111 10.533953 7.362846 28 C 6.071542 8.466846 7.874734 11.876801 8.739049 29 C 6.522949 8.911686 8.507785 12.898493 9.517752 30 C 5.829226 8.135198 7.910535 12.682025 9.047035 31 C 4.500165 6.782137 6.560224 11.426204 7.714651 32 H 7.059463 8.501949 7.733313 10.105453 8.039413 33 H 5.474010 7.182301 7.017427 11.440160 8.010597 34 H 2.469948 4.213732 3.203080 7.088031 3.802408 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718415 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580232 2.144417 41 H 4.847869 7.102473 6.268462 9.800986 6.920225 42 H 7.580138 9.971447 9.579790 13.920795 10.586202 43 H 6.474691 8.684831 8.601671 13.554858 9.808984 44 H 3.044549 4.662512 4.599546 9.535215 5.743944 45 H 2.631906 3.929988 3.455321 7.854206 4.314595 46 H 2.745154 4.782290 4.140396 8.473117 5.014342 47 H 2.699078 4.526462 4.395808 9.382355 5.560918 48 H 3.427888 5.713590 5.374942 10.150535 6.475029 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053781 8.999347 7.884726 6.674154 27 C 8.706512 9.618791 9.369059 8.138625 7.046377 28 C 10.083502 11.000271 10.732588 9.483809 8.412463 29 C 10.820361 11.833877 11.693963 10.504733 9.356097 30 C 10.279675 11.387049 11.407480 10.316218 9.085433 31 C 8.923705 10.050474 10.126336 9.084720 7.825779 32 H 8.967086 9.530789 9.244734 8.346275 7.705392 33 H 8.978112 10.028428 10.214528 9.380142 8.252394 34 H 5.149007 6.027420 5.843900 4.703082 3.517487 35 H 6.802508 8.064229 8.377822 7.511466 6.139642 36 H 2.909787 4.235110 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286218 9.086844 8.704991 7.418138 6.423308 42 H 11.894916 12.899768 12.734086 11.525448 10.396532 43 H 10.990615 12.148199 12.253386 11.212079 9.951460 44 H 6.708040 7.877722 8.206499 7.445261 6.197439 45 H 5.310726 6.356151 6.568066 5.796472 4.630721 46 H 6.362610 7.338380 7.212621 6.061805 4.842094 47 H 6.749162 7.894674 8.044859 7.085372 5.784784 48 H 7.780642 8.868290 8.852743 7.736771 6.467228 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138006 5.136968 5.711862 6.258376 6.253996 33 H 3.394633 4.308579 4.738330 4.449557 3.558710 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039020 36 H 7.234985 8.256508 9.528800 9.938568 9.113651 37 H 8.326343 9.154236 10.513604 11.135866 10.472989 38 H 10.034454 10.646293 12.028683 12.830234 12.335270 39 H 8.100610 8.172243 9.469099 10.584151 10.535684 40 H 5.845239 6.097174 7.445379 8.444291 8.269835 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899037 4.197840 5.176414 5.237206 4.263611 45 H 3.443739 4.433328 5.668825 6.124738 5.451741 46 H 3.360046 3.611673 4.716551 5.485223 5.324339 47 H 3.995924 4.611000 5.522546 5.912967 5.448126 48 H 2.664141 3.038844 3.795241 4.214883 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716689 0.000000 33 H 2.932547 4.152788 0.000000 34 H 4.416177 5.389070 5.246808 0.000000 35 H 2.804368 7.004368 4.399133 3.488492 0.000000 36 H 7.763778 9.349438 8.016262 5.250121 5.199814 37 H 9.098924 9.416180 9.050788 5.696619 6.828912 38 H 10.984143 10.352342 10.832842 7.057464 8.936649 39 H 9.376957 8.350232 9.752567 4.963611 8.038001 40 H 7.066939 7.169724 7.724427 2.690500 5.584986 41 H 3.358331 5.064332 5.007937 3.154419 4.414023 42 H 3.376739 6.941851 5.223335 6.904351 5.947250 43 H 2.129389 6.932640 3.785539 6.532423 4.530592 44 H 2.972105 5.153433 2.541025 3.533780 2.451120 45 H 4.130978 4.682553 3.704982 2.395649 3.255623 46 H 4.353294 7.438528 6.392390 2.552613 3.054035 47 H 4.500942 8.579553 6.691700 3.836889 2.508506 48 H 3.199557 7.594898 5.775301 3.652356 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686113 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175728 8.844703 10.138042 7.347792 5.422101 42 H 10.993774 12.213866 13.900900 11.566149 9.465807 43 H 9.610532 11.099377 13.062747 11.485291 9.182104 44 H 5.522502 6.719710 8.685220 7.982753 5.776835 45 H 4.826582 5.503571 7.206814 6.318131 4.271895 46 H 5.799910 6.801973 8.358392 6.287460 3.971028 47 H 5.429638 6.936459 8.818264 7.500072 5.133459 48 H 6.718182 8.072324 9.856947 7.990576 5.625221 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246670 4.715724 0.000000 45 H 4.478367 7.181620 6.118491 1.767061 0.000000 46 H 3.371380 6.436877 6.187922 4.651676 4.332078 47 H 4.720079 6.816395 6.074731 4.766613 4.906496 48 H 3.315714 5.103963 4.705253 4.427656 4.777054 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632970624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234445717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000019 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000029 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2018 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3088. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000096 0.000005850 0.000002272 2 9 0.000002913 0.000004369 0.000002031 3 9 -0.000002827 -0.000002485 -0.000001288 4 8 -0.000001043 -0.000001247 -0.000000597 5 7 0.000004978 -0.000001209 0.000000143 6 7 0.000004656 -0.000003758 -0.000000763 7 7 0.000007503 -0.000003100 -0.000000293 8 7 -0.000001535 0.000001233 0.000000311 9 7 -0.000003635 -0.000007538 -0.000003323 10 6 0.000006266 -0.000004892 -0.000001097 11 6 0.000006423 -0.000001038 0.000000217 12 6 0.000003266 0.000000624 0.000000588 13 6 0.000000160 0.000000783 0.000000282 14 6 -0.000001087 0.000003242 0.000001161 15 6 -0.000004088 0.000003412 0.000000852 16 6 -0.000000908 0.000003154 0.000001206 17 6 -0.000000258 0.000004059 0.000001542 18 6 -0.000001056 0.000001806 0.000000473 19 6 -0.000003382 -0.000005861 -0.000002848 20 6 -0.000001650 -0.000000216 -0.000000275 21 6 -0.000000853 -0.000000012 -0.000000057 22 6 -0.000001298 -0.000001931 -0.000000927 23 6 -0.000002632 -0.000004050 -0.000001836 24 6 -0.000003485 -0.000004262 -0.000001959 25 6 -0.000002891 -0.000002422 -0.000001281 26 6 0.000000165 0.000000838 0.000000334 27 6 -0.000001284 -0.000000903 -0.000000525 28 6 -0.000001390 -0.000000778 -0.000000494 29 6 -0.000000082 0.000001005 0.000000400 30 6 0.000001341 0.000002774 0.000001226 31 6 0.000001419 0.000002671 0.000001139 32 1 0.000006700 -0.000006817 -0.000001847 33 1 0.000006935 0.000000917 0.000001163 34 1 -0.000001379 -0.000001261 -0.000000635 35 1 -0.000000141 0.000004791 0.000001849 36 1 0.000000126 0.000004952 0.000001955 37 1 0.000000163 0.000001625 0.000000650 38 1 -0.000000788 -0.000001688 -0.000000762 39 1 -0.000004509 -0.000005888 -0.000002829 40 1 -0.000003563 -0.000002539 -0.000001407 41 1 -0.000002370 -0.000002305 -0.000001190 42 1 -0.000000215 0.000001031 0.000000367 43 1 0.000002445 0.000004188 0.000001913 44 1 0.000004161 0.000002419 0.000001457 45 1 0.000003174 0.000000006 0.000000372 46 1 -0.000005133 0.000001790 0.000000078 47 1 -0.000005081 0.000005113 0.000001394 48 1 -0.000004327 0.000003548 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007538 RMS 0.000002834 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 0.000000034 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= -1.04D-10 DEPred=-2.85D-11 R= 3.64D+00 Trust test= 3.64D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.41597778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221180D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 -0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24438 0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.837702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902632 8.103288 6.707137 2 9 0 -1.697552 11.031070 3.033312 3 9 0 2.321371 9.169069 -0.073996 4 8 0 1.177217 8.315214 4.492731 5 7 0 1.079587 11.286790 4.980645 6 7 0 2.365588 11.070330 5.324599 7 7 0 2.158145 13.025389 4.211690 8 7 0 -0.480596 7.326329 6.511786 9 7 0 3.577267 4.015147 12.028403 10 6 0 2.968218 12.140235 4.843208 11 6 0 0.976836 12.448659 4.315869 12 6 0 0.046920 10.313860 5.240960 13 6 0 0.063458 9.133615 4.239664 14 6 0 -1.258230 8.319407 4.395992 15 6 0 -1.262760 7.089756 3.487170 16 6 0 -1.428026 7.895499 5.824430 17 6 0 -2.170552 7.374866 8.072378 18 6 0 -0.877249 7.027815 7.795491 19 6 0 2.820843 4.525223 11.312927 20 6 0 0.069066 6.385243 8.712451 21 6 0 -0.209553 6.270286 10.078504 22 6 0 0.686225 5.659414 10.933959 23 6 0 1.889852 5.153195 10.432459 24 6 0 2.181557 5.265167 9.070332 25 6 0 1.275845 5.875782 8.223204 26 6 0 0.192919 9.629568 2.812040 27 6 0 1.221432 9.171283 1.995199 28 6 0 1.317936 9.627569 0.693813 29 6 0 0.424511 10.533175 0.153484 30 6 0 -0.603803 11.000356 0.960232 31 6 0 -0.697589 10.542471 2.259109 32 1 0 4.028983 12.289537 4.958848 33 1 0 0.036873 12.824711 3.947759 34 1 0 0.991237 7.853624 5.328408 35 1 0 -2.085160 8.975313 4.125430 36 1 0 -2.727366 7.232274 8.982122 37 1 0 -1.127914 6.671712 10.482411 38 1 0 0.464206 5.577234 11.987844 39 1 0 3.110985 4.872923 8.683928 40 1 0 1.495155 5.957231 7.169206 41 1 0 1.937577 8.464201 2.381889 42 1 0 0.535066 10.864561 -0.868060 43 1 0 -1.328208 11.713674 0.596310 44 1 0 -0.907543 10.831576 5.209651 45 1 0 0.199248 9.921158 6.243409 46 1 0 -0.412458 6.452175 3.721736 47 1 0 -2.178386 6.518452 3.627681 48 1 0 -1.197902 7.387587 2.442200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849857 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646900 4.215456 4.784678 0.000000 5 N 5.382706 3.401470 5.619268 3.012948 0.000000 6 N 6.202330 4.664830 5.723773 3.113663 1.348688 7 N 7.487710 4.498030 5.767577 4.819434 2.185705 8 N 2.551095 5.225502 7.390482 2.793353 4.523695 9 N 9.328336 12.568156 13.213941 9.002065 10.430057 10 C 7.364649 5.125952 5.781448 4.238078 2.077062 11 C 6.296879 3.287379 5.642198 4.142076 1.342544 12 C 3.966883 2.903667 5.893422 2.414954 1.442483 13 C 3.993455 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066434 5.789323 2.437371 3.822640 15 C 3.752948 3.991114 5.463647 2.909706 5.033106 16 C 1.731130 4.206517 7.104321 2.955820 4.301273 17 C 1.711847 6.243696 9.474172 4.990559 5.951921 18 C 2.538372 6.275133 8.760420 4.097127 5.467305 19 C 8.171537 11.458357 12.307591 7.973746 9.425951 20 C 3.975418 7.547004 9.488109 4.770621 6.242811 21 C 4.688143 8.632145 10.857337 6.107841 7.267417 22 C 6.059574 9.846690 11.669038 6.984538 8.201466 23 C 6.748998 10.107732 11.256067 6.766578 8.246198 24 C 6.283996 9.205365 9.943779 5.591594 7.362053 25 C 4.971912 7.896395 8.987902 4.458361 6.311237 26 C 5.204205 2.363694 3.615463 2.349699 2.869741 27 C 6.352234 3.613441 2.343382 2.640544 3.661745 28 C 7.503112 4.066477 1.344111 4.021673 4.602907 29 C 7.741098 3.611711 2.347469 4.931022 4.929355 30 C 6.834072 2.344118 3.602760 4.781272 4.368017 31 C 5.531436 1.355745 4.055088 3.669419 3.334535 32 H 8.284231 6.171275 6.163018 4.913764 3.115271 33 H 6.208598 2.657365 5.895521 4.683261 2.125866 34 H 4.138290 4.753232 5.717134 0.972631 3.451866 35 H 2.844978 2.359894 6.090176 3.348693 4.011227 36 H 2.442323 7.133001 10.547711 6.047575 6.851556 37 H 4.410411 8.649714 11.382973 6.625028 7.512751 38 H 6.752956 10.705193 12.721569 8.011345 9.059722 39 H 7.106796 9.642316 9.786807 5.758035 7.679751 40 H 4.915241 7.283051 7.966336 3.581158 5.776391 41 H 6.501204 4.497481 2.583700 2.248554 3.931500 42 H 8.765045 4.498112 2.587686 5.970729 5.889154 43 H 7.270207 2.557605 4.499306 5.745327 5.020170 44 H 3.696809 2.323868 6.411454 3.345486 2.051427 45 H 3.625101 3.890305 6.706613 2.569116 2.057795 46 H 4.223714 4.805380 5.409521 2.567570 5.213881 47 H 3.538260 4.576920 6.401249 3.903426 5.931437 48 H 4.648443 3.724787 4.678696 3.272057 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850539 6.688249 0.000000 9 N 9.807383 12.012467 7.606789 0.000000 10 C 1.318938 1.355924 6.152412 10.863472 0.000000 11 C 2.201354 1.318697 5.760592 11.720475 2.082982 12 C 2.440382 3.587346 3.289166 9.909920 3.468117 13 C 3.198086 4.419774 2.953780 9.960422 4.223940 14 C 4.643485 5.818234 2.463230 10.008116 5.715033 15 C 5.690872 6.889068 3.133057 10.287455 6.726616 16 C 4.972011 6.463538 1.301552 8.865629 6.189309 17 C 6.464001 8.097588 2.300816 7.744370 7.716426 18 C 5.741361 7.617620 1.376351 6.843714 7.045596 19 C 8.882892 11.095925 6.465033 1.159422 9.993368 20 C 6.221061 8.289308 2.455748 5.377766 7.516386 21 C 7.229896 9.255102 3.729634 4.819519 8.483092 22 C 7.972653 10.080329 4.867822 3.501363 9.181818 23 C 7.831286 10.037000 5.070820 2.586418 9.012288 24 C 6.911173 9.155763 4.228665 3.501534 8.108883 25 C 6.047543 8.245457 2.849232 4.820586 7.316548 26 C 3.620668 4.165661 4.409835 11.310034 4.258096 27 C 4.000047 4.543610 5.167235 11.523926 4.469574 28 C 4.962188 4.962518 6.509933 12.848221 5.123905 29 C 5.549481 5.068101 7.178515 13.908208 5.571947 30 C 5.279193 4.722403 6.658333 13.739683 5.397792 31 C 4.365652 4.258247 5.336283 12.502778 4.761151 32 H 2.094545 2.144705 6.883412 10.892574 1.077444 33 H 3.224353 2.147027 6.088860 12.467542 3.140560 34 H 3.498008 5.418107 1.960795 8.143181 4.745410 35 H 5.063227 5.866531 3.314886 10.914362 6.005712 36 H 7.351622 8.954631 3.340567 7.705720 8.582446 37 H 7.625971 9.512588 4.075955 5.620156 8.859100 38 H 8.842409 10.900138 5.825736 3.483232 10.019425 39 H 7.088622 9.347273 4.861775 3.484065 8.221030 40 H 5.504908 7.690599 2.492031 5.631934 6.768288 41 H 3.954067 4.919477 4.919183 10.748855 4.542416 42 H 6.460818 5.753904 8.246986 14.916039 6.337677 43 H 6.034463 5.190975 7.413508 14.629551 6.056185 44 H 3.283841 3.899639 3.763588 10.633560 4.107116 45 H 2.618748 4.195403 2.695803 8.930741 3.814716 46 H 5.622639 7.074970 2.924579 9.531932 6.711237 47 H 6.651829 7.841351 3.442850 10.486477 7.718127 48 H 5.879565 6.795510 4.132772 11.228129 6.760848 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439416 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866888 3.896908 2.549992 1.529058 0.000000 16 C 5.365667 2.892123 2.503784 1.499654 2.477765 17 C 7.054132 4.644544 4.772178 3.903883 4.682895 18 C 6.703055 4.263544 4.238304 3.656494 4.325978 19 C 10.730332 8.835822 8.880963 8.881366 9.192122 20 C 7.544467 5.242687 5.249705 4.912690 5.438167 21 C 8.531575 6.310158 6.508858 6.131033 6.725062 22 C 9.485643 7.381247 7.567793 7.321303 7.829373 23 C 9.563998 7.548544 7.584864 7.508279 7.869324 24 C 8.698209 6.686559 6.541146 6.558199 6.809122 25 C 7.652410 5.486398 5.286959 5.200037 5.508925 26 C 3.289879 2.527691 1.516852 2.516199 3.004238 27 C 4.023248 3.635921 2.525856 3.555028 3.567905 28 C 4.603715 4.771061 3.793516 4.696173 4.572015 29 C 4.615148 5.106181 4.334281 5.072599 5.081091 30 C 3.981997 4.383988 3.832054 4.406836 4.702386 31 C 3.266116 3.081881 2.546894 3.134103 3.707937 32 H 3.123195 4.454179 5.118834 6.635764 7.563472 33 H 1.077242 2.824330 3.702716 4.709137 5.898381 34 H 4.705294 2.636692 1.919509 2.479205 3.009012 35 H 4.634244 2.753522 2.157468 1.089601 2.153845 36 H 7.918693 5.584723 5.821916 4.936883 5.688575 37 H 8.708003 6.489860 6.815586 6.306851 7.009018 38 H 10.312054 8.254102 8.534795 8.253637 8.805202 39 H 9.001461 7.130660 6.869672 7.025289 7.144948 40 H 7.109769 4.979531 4.552075 4.566368 4.737731 41 H 4.532020 3.894882 2.722456 3.780312 3.654162 42 H 5.438533 6.153185 5.413634 6.115878 6.037331 43 H 4.437178 5.042146 4.676267 5.095442 5.453621 44 H 2.639070 1.086283 2.183298 2.663835 4.134530 45 H 3.272356 1.087347 2.157234 2.846542 4.213213 46 H 6.183927 4.175127 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818468 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014989 2.496361 3.708415 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753458 2.446515 2.417699 25 C 4.140566 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191997 5.722688 10.257943 6.734673 27 C 4.828070 7.187821 6.530108 10.533947 7.362842 28 C 6.071540 8.466843 7.874731 11.876794 8.739045 29 C 6.522948 8.911686 8.507784 12.898491 9.517751 30 C 5.829228 8.135201 7.910538 12.682028 9.047039 31 C 4.500168 6.782140 6.560229 11.426209 7.714657 32 H 7.059444 8.501899 7.733264 10.105369 8.039351 33 H 5.474025 7.182340 7.017453 11.440178 8.010622 34 H 2.469944 4.213726 3.203076 7.088031 3.802406 35 H 2.117646 4.259943 4.326794 9.774061 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718415 2.721981 4.570542 2.155825 38 H 6.851465 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876083 4.619404 2.667717 3.397234 40 H 3.756367 4.032718 2.677066 4.580231 2.144417 41 H 4.847865 7.102467 6.268456 9.800977 6.920218 42 H 7.580137 9.971447 9.579789 13.920791 10.586200 43 H 6.474694 8.684836 8.601677 13.554864 9.808990 44 H 3.044569 4.662535 4.599574 9.535247 5.743975 45 H 2.631893 3.929972 3.455320 7.854228 4.314604 46 H 2.745156 4.782294 4.140395 8.473108 5.014337 47 H 2.699074 4.526459 4.395799 9.382337 5.560905 48 H 3.427887 5.713590 5.374940 10.150529 6.475025 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015500 9.053785 8.999348 7.884725 6.674153 27 C 8.706510 9.618789 9.369054 8.138618 7.046370 28 C 10.083501 11.000268 10.732582 9.483800 8.412455 29 C 10.820364 11.833878 11.693961 10.504728 9.356092 30 C 10.279683 11.387057 11.407484 10.316218 9.085433 31 C 8.923714 10.050483 10.126341 9.084723 7.825781 32 H 8.967020 9.530714 9.244656 8.346200 7.705325 33 H 8.978153 10.028466 10.214549 9.380146 8.252399 34 H 5.149006 6.027420 5.843899 4.703081 3.517485 35 H 6.802511 8.064231 8.377823 7.511466 6.139641 36 H 2.909787 4.235110 5.267329 5.289123 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286212 9.086837 8.704982 7.418128 6.423298 42 H 11.894918 12.899769 12.734083 11.525441 10.396525 43 H 10.990626 12.148209 12.253392 11.212081 9.951461 44 H 6.708076 7.877757 8.206531 7.445288 6.197465 45 H 5.310738 6.356168 6.568086 5.796491 4.630736 46 H 6.362606 7.338374 7.212613 6.061797 4.842087 47 H 6.749148 7.894658 8.044842 7.085357 5.784770 48 H 7.780638 8.868285 8.852738 7.736766 6.467223 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138055 5.137029 5.711951 6.258478 6.254089 33 H 3.394576 4.308504 4.738249 4.449486 3.558659 34 H 3.181728 3.591587 4.973236 5.854999 5.614894 35 H 2.709740 3.938254 4.876730 4.949924 4.039022 36 H 7.234984 8.256504 9.528797 9.938568 9.113654 37 H 8.326349 9.154236 10.513606 11.135872 10.473000 38 H 10.034459 10.646292 12.028682 12.830238 12.335279 39 H 8.100607 8.172234 9.469087 10.584142 10.535680 40 H 5.845234 6.097164 7.445368 8.444282 8.269830 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197834 5.176406 5.237197 4.263602 45 H 3.443742 4.433335 5.668834 6.124744 5.451745 46 H 3.360038 3.611659 4.716535 5.485208 5.324328 47 H 3.995923 4.610995 5.522540 5.912962 5.448124 48 H 2.664140 3.038842 3.795236 4.214875 3.949846 31 32 33 34 35 31 C 0.000000 32 H 5.716758 0.000000 33 H 2.932506 4.152789 0.000000 34 H 4.416178 5.389045 5.246781 0.000000 35 H 2.804370 7.004386 4.399143 3.488490 0.000000 36 H 7.763782 9.349380 8.016307 5.250116 5.199814 37 H 9.098936 9.416118 9.050845 5.696618 6.828916 38 H 10.984153 10.352266 10.832889 7.057464 8.936652 39 H 9.376956 8.350155 9.752558 4.963610 8.037999 40 H 7.066937 7.169663 7.724414 2.690497 5.584984 41 H 3.358331 5.064375 5.007861 3.154415 4.414022 42 H 3.376739 6.941965 5.223265 6.904350 5.947251 43 H 2.129389 6.932738 3.785507 6.532424 4.530595 44 H 2.972096 5.153431 2.541039 3.533789 2.451127 45 H 4.130980 4.682540 3.704995 2.395657 3.255607 46 H 4.353286 7.438524 6.392355 2.552609 3.054035 47 H 4.500942 8.579560 6.691690 3.836882 2.508508 48 H 3.199552 7.594930 5.775266 3.652357 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686113 2.449297 0.000000 39 H 6.304110 4.943526 4.291544 0.000000 40 H 4.768866 4.285825 4.942319 2.465971 0.000000 41 H 8.175721 8.844699 10.138036 7.347779 5.422088 42 H 10.993774 12.213872 13.900903 11.566139 9.465797 43 H 9.610538 11.099391 13.062760 11.485290 9.182101 44 H 5.522524 6.719749 8.685258 7.982776 5.776854 45 H 4.826564 5.503580 7.206831 6.318150 4.271907 46 H 5.799915 6.801970 8.358385 6.287451 3.971021 47 H 5.429637 6.936447 8.818249 7.500057 5.133446 48 H 6.718182 8.072321 9.856942 7.990570 5.625216 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478376 7.181628 6.118494 1.767061 0.000000 46 H 3.371365 6.436861 6.187912 4.651682 4.332074 47 H 4.720073 6.816390 6.074730 4.766624 4.906484 48 H 3.315715 5.103954 4.705244 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6627921008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229396273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000025 0.000004 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2001 60. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000160 0.000005775 0.000002221 2 9 0.000002946 0.000004355 0.000002030 3 9 -0.000002780 -0.000002491 -0.000001336 4 8 -0.000001140 -0.000001332 -0.000000658 5 7 0.000004922 -0.000001165 -0.000000042 6 7 0.000004710 -0.000003813 -0.000000988 7 7 0.000007279 -0.000003134 -0.000000356 8 7 -0.000001496 0.000001335 0.000000358 9 7 -0.000003690 -0.000007511 -0.000003375 10 6 0.000006419 -0.000004908 -0.000001031 11 6 0.000006527 -0.000000841 0.000000509 12 6 0.000003070 0.000000490 0.000000546 13 6 0.000000416 0.000000741 0.000000299 14 6 -0.000001246 0.000003212 0.000001164 15 6 -0.000004109 0.000003475 0.000000874 16 6 -0.000000918 0.000003186 0.000001061 17 6 -0.000000296 0.000004127 0.000001580 18 6 -0.000001074 0.000001701 0.000000563 19 6 -0.000003221 -0.000005963 -0.000002680 20 6 -0.000001642 -0.000000242 -0.000000256 21 6 -0.000000877 -0.000000001 -0.000000116 22 6 -0.000001351 -0.000001860 -0.000000929 23 6 -0.000002698 -0.000004016 -0.000001866 24 6 -0.000003507 -0.000004261 -0.000002055 25 6 -0.000002920 -0.000002382 -0.000001272 26 6 0.000000127 0.000000894 0.000000338 27 6 -0.000001314 -0.000000885 -0.000000467 28 6 -0.000001386 -0.000000844 -0.000000330 29 6 -0.000000106 0.000001057 0.000000296 30 6 0.000001387 0.000002760 0.000001224 31 6 0.000001455 0.000002600 0.000001291 32 1 0.000006716 -0.000006752 -0.000001856 33 1 0.000007013 0.000000839 0.000001225 34 1 -0.000001319 -0.000001176 -0.000000657 35 1 -0.000000156 0.000004826 0.000001861 36 1 0.000000153 0.000004938 0.000001949 37 1 0.000000192 0.000001633 0.000000651 38 1 -0.000000779 -0.000001690 -0.000000733 39 1 -0.000004488 -0.000005915 -0.000002839 40 1 -0.000003563 -0.000002556 -0.000001417 41 1 -0.000002354 -0.000002298 -0.000001191 42 1 -0.000000216 0.000001038 0.000000368 43 1 0.000002425 0.000004197 0.000001928 44 1 0.000004060 0.000002375 0.000001394 45 1 0.000003208 0.000000092 0.000000431 46 1 -0.000005142 0.000001777 0.000000078 47 1 -0.000005079 0.000005088 0.000001361 48 1 -0.000004316 0.000003523 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007511 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000042 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= 1.41D-11 DEPred=-1.84D-11 R=-7.67D-01 Trust test=-7.67D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.11368188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221167D-03 Skip linear search -- no minimum in search direction. 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 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 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 0.000178 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.689767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902631 8.103281 6.707129 2 9 0 -1.697538 11.031072 3.033330 3 9 0 2.321373 9.169084 -0.074001 4 8 0 1.177221 8.315193 4.492720 5 7 0 1.079588 11.286782 4.980639 6 7 0 2.365605 11.070317 5.324533 7 7 0 2.158107 13.025410 4.211695 8 7 0 -0.480596 7.326320 6.511783 9 7 0 3.577256 4.015160 12.028422 10 6 0 2.968210 12.140240 4.843152 11 6 0 0.976805 12.448672 4.315904 12 6 0 0.046936 10.313840 5.240965 13 6 0 0.063466 9.133601 4.239662 14 6 0 -1.258226 8.319397 4.395987 15 6 0 -1.262759 7.089748 3.487163 16 6 0 -1.428024 7.895489 5.824424 17 6 0 -2.170553 7.374863 8.072372 18 6 0 -0.877250 7.027810 7.795488 19 6 0 2.820834 4.525232 11.312942 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209552 6.270304 10.078507 22 6 0 0.686224 5.659435 10.933967 23 6 0 1.889845 5.153201 10.432469 24 6 0 2.181546 5.265152 9.070339 25 6 0 1.275836 5.875765 8.223206 26 6 0 0.192927 9.629564 2.812042 27 6 0 1.221437 9.171283 1.995195 28 6 0 1.317941 9.627581 0.693814 29 6 0 0.424520 10.533197 0.153494 30 6 0 -0.603792 11.000374 0.960248 31 6 0 -0.697578 10.542477 2.259121 32 1 0 4.028979 12.289544 4.958754 33 1 0 0.036826 12.824731 3.947844 34 1 0 0.991243 7.853603 5.328398 35 1 0 -2.085154 8.975307 4.125426 36 1 0 -2.727369 7.232273 8.982117 37 1 0 -1.127908 6.671743 10.482412 38 1 0 0.464209 5.577272 11.987854 39 1 0 3.110970 4.872897 8.683937 40 1 0 1.495142 5.957199 7.169207 41 1 0 1.937580 8.464195 2.381878 42 1 0 0.535075 10.864592 -0.868047 43 1 0 -1.328194 11.713699 0.596334 44 1 0 -0.907533 10.831548 5.209674 45 1 0 0.199282 9.921133 6.243409 46 1 0 -0.412464 6.452161 3.721732 47 1 0 -2.178390 6.518451 3.627668 48 1 0 -1.197893 7.387580 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849847 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646903 4.215455 4.784679 0.000000 5 N 5.382706 3.401445 5.619258 3.012962 0.000000 6 N 6.202353 4.664792 5.723706 3.113660 1.348688 7 N 7.487697 4.497991 5.767591 4.819467 2.185704 8 N 2.551095 5.225493 7.390491 2.793356 4.523698 9 N 9.328335 12.568141 13.213963 9.002069 10.430057 10 C 7.364660 5.125906 5.781398 4.238093 2.077062 11 C 6.296856 3.287354 5.642236 4.142111 1.342544 12 C 3.966882 2.903664 5.893420 2.414955 1.442483 13 C 3.993455 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822638 15 C 3.752947 3.991119 5.463656 2.909701 5.033106 16 C 1.731130 4.206510 7.104326 2.955823 4.301275 17 C 1.711847 6.243682 9.474177 4.990564 5.951920 18 C 2.538372 6.275120 8.760429 4.097131 5.467306 19 C 8.171536 11.458342 12.307611 7.973750 9.425951 20 C 3.975418 7.546990 9.488121 4.770625 6.242812 21 C 4.688142 8.632123 10.857345 6.107842 7.267407 22 C 6.059573 9.846668 11.669049 6.984539 8.201456 23 C 6.748997 10.107717 11.256085 6.766582 8.246198 24 C 6.283996 9.205358 9.943802 5.591602 7.362064 25 C 4.971912 7.896389 8.987923 4.458370 6.311249 26 C 5.204203 2.363694 3.615463 2.349699 2.869730 27 C 6.352235 3.613440 2.343382 2.640545 3.661738 28 C 7.503112 4.066477 1.344111 4.021673 4.602893 29 C 7.741095 3.611712 2.347469 4.931022 4.929333 30 C 6.834066 2.344119 3.602761 4.781272 4.367990 31 C 5.531430 1.355745 4.055088 3.669419 3.334512 32 H 8.284252 6.171224 6.162939 4.913774 3.115271 33 H 6.208555 2.657361 5.895604 4.683303 2.125866 34 H 4.138296 4.753230 5.717137 0.972631 3.451878 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132987 10.547716 6.047580 6.851554 37 H 4.410409 8.649685 11.382975 6.625025 7.512732 38 H 6.752954 10.705167 12.721577 8.011344 9.059706 39 H 7.106796 9.642315 9.786836 5.758045 7.679769 40 H 4.915241 7.283054 7.966362 3.581172 5.776415 41 H 6.501208 4.497481 2.583701 2.248555 3.931502 42 H 8.765041 4.498112 2.587686 5.970729 5.889130 43 H 7.270199 2.557605 4.499306 5.745326 5.020140 44 H 3.696786 2.323874 6.411462 3.345484 2.051426 45 H 3.625119 3.890309 6.706603 2.569110 2.057797 46 H 4.223710 4.805387 5.409541 2.567568 5.213888 47 H 3.538262 4.576921 6.401256 3.903424 5.931436 48 H 4.648445 3.724798 4.678699 3.272046 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850560 6.688257 0.000000 9 N 9.807419 12.012485 7.606790 0.000000 10 C 1.318938 1.355924 6.152432 10.863515 0.000000 11 C 2.201354 1.318697 5.760590 11.720469 2.082982 12 C 2.440383 3.587346 3.289155 9.909899 3.468117 13 C 3.198071 4.419783 2.953778 9.960419 4.223934 14 C 4.643480 5.818234 2.463231 10.008117 5.715029 15 C 5.690859 6.889075 3.133061 10.287465 6.726610 16 C 4.972026 6.463538 1.301552 8.865629 6.189320 17 C 6.464034 8.097581 2.300816 7.744369 7.716448 18 C 5.741393 7.617622 1.376351 6.843714 7.045622 19 C 8.882928 11.095942 6.465033 1.159422 9.993410 20 C 6.221096 8.289316 2.455748 5.377765 7.516419 21 C 7.229926 9.255093 3.729633 4.819518 8.483117 22 C 7.972685 10.080325 4.867821 3.501363 9.181847 23 C 7.831323 10.037015 5.070820 2.586418 9.012328 24 C 6.911214 9.155795 4.228667 3.501534 8.108932 25 C 6.047584 8.245487 2.849234 4.820586 7.316594 26 C 3.620623 4.165661 4.409836 11.310035 4.258063 27 C 3.999992 4.543624 5.167240 11.523937 4.469539 28 C 4.962121 4.962521 6.509938 12.848234 5.123852 29 C 5.549410 5.068081 7.178518 13.908215 5.571879 30 C 5.279128 4.722369 6.658332 13.739681 5.397725 31 C 4.365599 4.258220 5.336280 12.502773 4.761100 32 H 2.094546 2.144705 6.883441 10.892643 1.077444 33 H 3.224353 2.147026 6.088845 12.467515 3.140560 34 H 3.498019 5.418135 1.960800 8.143183 4.745432 35 H 5.063218 5.866518 3.314885 10.914362 6.005699 36 H 7.351658 8.954621 3.340567 7.705718 8.582470 37 H 7.625995 9.512563 4.075952 5.620156 8.859114 38 H 8.842437 10.900124 5.825734 3.483232 10.019448 39 H 7.088666 9.347319 4.861778 3.484066 8.221088 40 H 5.504952 7.690644 2.492035 5.631934 6.768342 41 H 3.954023 4.919507 4.919191 10.748872 4.542398 42 H 6.460743 5.753881 8.246990 14.916048 6.337603 43 H 6.034398 5.190927 7.413505 14.629545 6.056112 44 H 3.283845 3.899634 3.763560 10.633523 4.107116 45 H 2.618761 4.195401 2.695796 8.930711 3.814724 46 H 5.622633 7.074992 2.924581 9.531943 6.711243 47 H 6.651821 7.841353 3.442859 10.486496 7.718122 48 H 5.879536 6.795513 4.132774 11.228136 6.760828 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439433 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866901 3.896907 2.549992 1.529058 0.000000 16 C 5.365660 2.892119 2.503784 1.499654 2.477765 17 C 7.054109 4.644536 4.772177 3.903883 4.682897 18 C 6.703042 4.263531 4.238302 3.656494 4.325982 19 C 10.730325 8.835802 8.880959 8.881367 9.192132 20 C 7.544456 5.242671 5.249701 4.912691 5.438173 21 C 8.531545 6.310134 6.508850 6.131031 6.725069 22 C 9.485617 7.381222 7.567785 7.321302 7.829381 23 C 9.563990 7.548524 7.584860 7.508280 7.869333 24 C 8.698219 6.686547 6.541147 6.558202 6.809130 25 C 7.652420 5.486389 5.286962 5.200040 5.508932 26 C 3.289899 2.527690 1.516851 2.516200 3.004243 27 C 4.023284 3.635919 2.525856 3.555030 3.567911 28 C 4.603745 4.771057 3.793516 4.696175 4.572024 29 C 4.615162 5.106177 4.334281 5.072601 5.081102 30 C 3.981995 4.383984 3.832053 4.406838 4.702396 31 C 3.266113 3.081878 2.546893 3.134104 3.707945 32 H 3.123195 4.454180 5.118825 6.635759 7.563461 33 H 1.077242 2.824330 3.702744 4.709143 5.898405 34 H 4.705318 2.636689 1.919508 2.479206 3.009010 35 H 4.634235 2.753525 2.157469 1.089601 2.153845 36 H 7.918665 5.584715 5.821915 4.936883 5.688578 37 H 8.707958 6.489830 6.815574 6.306847 7.009025 38 H 10.312018 8.254072 8.534785 8.253635 8.805212 39 H 9.001485 7.130654 6.869677 7.025294 7.144956 40 H 7.109798 4.979532 4.552083 4.566374 4.737735 41 H 4.532064 3.894881 2.722456 3.780314 3.654166 42 H 5.438546 6.153180 5.413634 6.115880 6.037342 43 H 4.437163 5.042141 4.676266 5.095443 5.453631 44 H 2.639062 1.086283 2.183297 2.663826 4.134524 45 H 3.272349 1.087347 2.157234 2.846552 4.213217 46 H 6.183951 4.175126 2.772162 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818483 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195447 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257943 6.734673 27 C 4.828073 7.187824 6.530112 10.533957 7.362848 28 C 6.071543 8.466845 7.874735 11.876806 8.739052 29 C 6.522949 8.911684 8.507785 12.898497 9.517754 30 C 5.829226 8.135194 7.910534 12.682026 9.047036 31 C 4.500165 6.782133 6.560223 11.426204 7.714651 32 H 7.059461 8.501936 7.733304 10.105436 8.039401 33 H 5.474009 7.182293 7.017421 11.440151 8.010591 34 H 2.469949 4.213733 3.203082 7.088033 3.802410 35 H 2.117645 4.259942 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718415 2.721980 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876081 4.619404 2.667717 3.397234 40 H 3.756369 4.032716 2.677066 4.580232 2.144417 41 H 4.847870 7.102473 6.268464 9.800993 6.920229 42 H 7.580138 9.971446 9.579791 13.920799 10.586204 43 H 6.474691 8.684827 8.601670 13.554858 9.808984 44 H 3.044548 4.662503 4.599540 9.535209 5.743939 45 H 2.631902 3.929977 3.455313 7.854199 4.314587 46 H 2.745154 4.782293 4.140397 8.473118 5.014342 47 H 2.699078 4.526467 4.395809 9.382356 5.560919 48 H 3.427888 5.713593 5.374943 10.150536 6.475029 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999348 7.884731 6.674160 27 C 8.706512 9.618792 9.369063 8.138632 7.046384 28 C 10.083502 11.000272 10.732593 9.483817 8.412470 29 C 10.820360 11.833876 11.693966 10.504740 9.356103 30 C 10.279671 11.387047 11.407481 10.316223 9.085438 31 C 8.923701 10.050470 10.126336 9.084724 7.825783 32 H 8.967065 9.530766 9.244719 8.346269 7.705388 33 H 8.978099 10.028415 10.214520 9.380140 8.252394 34 H 5.149008 6.027421 5.843902 4.703087 3.517492 35 H 6.802507 8.064228 8.377822 7.511468 6.139643 36 H 2.909786 4.235109 5.267326 5.289120 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286220 9.086847 8.704997 7.418147 6.423316 42 H 11.894915 12.899768 12.734090 11.525455 10.396538 43 H 10.990611 12.148195 12.253386 11.212083 9.951464 44 H 6.708030 7.877712 8.206494 7.445261 6.197440 45 H 5.310713 6.356140 6.568059 5.796470 4.630720 46 H 6.362612 7.338382 7.212621 6.061805 4.842092 47 H 6.749165 7.894677 8.044859 7.085371 5.784782 48 H 7.780643 8.868291 8.852744 7.736771 6.467227 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138012 5.136976 5.711873 6.258387 6.254005 33 H 3.394629 4.308575 4.738326 4.449553 3.558707 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949921 4.039020 36 H 7.234982 8.256507 9.528799 9.938565 9.113646 37 H 8.326337 9.154233 10.513601 11.135861 10.472982 38 H 10.034451 10.646292 12.028683 12.830231 12.335265 39 H 8.100618 8.172253 9.469110 10.584161 10.535692 40 H 5.845248 6.097184 7.445389 8.444301 8.269843 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899037 4.197840 5.176414 5.237206 4.263611 45 H 3.443739 4.433328 5.668826 6.124738 5.451741 46 H 3.360049 3.611674 4.716554 5.485227 5.324344 47 H 3.995925 4.610999 5.522546 5.912969 5.448130 48 H 2.664143 3.038842 3.795241 4.214887 3.949860 31 32 33 34 35 31 C 0.000000 32 H 5.716695 0.000000 33 H 2.932544 4.152789 0.000000 34 H 4.416178 5.389068 5.246805 0.000000 35 H 2.804368 7.004371 4.399136 3.488492 0.000000 36 H 7.763774 9.349421 8.016250 5.250123 5.199813 37 H 9.098917 9.416154 9.050771 5.696618 6.828909 38 H 10.984137 10.352315 10.832825 7.057464 8.936648 39 H 9.376963 8.350232 9.752569 4.963617 8.038003 40 H 7.066948 7.169729 7.724433 2.690509 5.584989 41 H 3.358331 5.064340 5.007933 3.154418 4.414021 42 H 3.376739 6.941863 5.223332 6.904352 5.947248 43 H 2.129389 6.932649 3.785537 6.532424 4.530592 44 H 2.972104 5.153433 2.541025 3.533780 2.451124 45 H 4.130978 4.682551 3.704982 2.395649 3.255624 46 H 4.353299 7.438526 6.392389 2.552607 3.054035 47 H 4.500946 8.579553 6.691701 3.836885 2.508506 48 H 3.199563 7.594900 5.775303 3.652351 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686112 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175728 8.844702 10.138043 7.347803 5.422112 42 H 10.993771 12.213861 13.900898 11.566159 9.465817 43 H 9.610527 11.099368 13.062740 11.485298 9.182112 44 H 5.522491 6.719696 8.685207 7.982756 5.776841 45 H 4.826569 5.503554 7.206800 6.318132 4.271900 46 H 5.799915 6.801976 8.358394 6.287459 3.971024 47 H 5.429646 6.936464 8.818269 7.500069 5.133454 48 H 6.718186 8.072325 9.856948 7.990575 5.625219 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657838 6.246671 4.715724 0.000000 45 H 4.478368 7.181621 6.118491 1.767061 0.000000 46 H 3.371379 6.436882 6.187929 4.651676 4.332073 47 H 4.720076 6.816398 6.074736 4.766616 4.906493 48 H 3.315709 5.103967 4.705260 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389045 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6634044303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235519408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000027 -0.000002 0.000000 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2694 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1338 257. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000134 0.000005757 0.000002301 2 9 0.000002926 0.000004301 0.000002039 3 9 -0.000002842 -0.000002481 -0.000001262 4 8 -0.000001017 -0.000001409 -0.000000692 5 7 0.000004624 -0.000001495 0.000000221 6 7 0.000004609 -0.000003693 -0.000000872 7 7 0.000007790 -0.000003161 -0.000000306 8 7 -0.000001396 0.000001241 0.000000263 9 7 -0.000003613 -0.000007567 -0.000003320 10 6 0.000006250 -0.000004580 -0.000001187 11 6 0.000006596 -0.000001047 0.000000314 12 6 0.000003244 0.000000698 0.000000657 13 6 0.000000089 0.000000826 0.000000386 14 6 -0.000001095 0.000003202 0.000001063 15 6 -0.000004120 0.000003389 0.000000786 16 6 -0.000000931 0.000003316 0.000001163 17 6 -0.000000242 0.000004122 0.000001564 18 6 -0.000001178 0.000001786 0.000000609 19 6 -0.000003327 -0.000005883 -0.000002775 20 6 -0.000001628 -0.000000225 -0.000000323 21 6 -0.000000864 -0.000000011 -0.000000066 22 6 -0.000001383 -0.000001901 -0.000000868 23 6 -0.000002637 -0.000004050 -0.000001854 24 6 -0.000003449 -0.000004261 -0.000002025 25 6 -0.000002976 -0.000002366 -0.000001278 26 6 0.000000135 0.000000816 0.000000363 27 6 -0.000001308 -0.000000887 -0.000000525 28 6 -0.000001388 -0.000000730 -0.000000593 29 6 -0.000000098 0.000000969 0.000000459 30 6 0.000001356 0.000002743 0.000001246 31 6 0.000001455 0.000002682 0.000001142 32 1 0.000006621 -0.000006842 -0.000001834 33 1 0.000006884 0.000000941 0.000001123 34 1 -0.000001377 -0.000001217 -0.000000605 35 1 -0.000000090 0.000004823 0.000001855 36 1 0.000000140 0.000004938 0.000001900 37 1 0.000000182 0.000001601 0.000000640 38 1 -0.000000774 -0.000001695 -0.000000775 39 1 -0.000004497 -0.000005906 -0.000002828 40 1 -0.000003562 -0.000002543 -0.000001433 41 1 -0.000002323 -0.000002339 -0.000001154 42 1 -0.000000213 0.000001027 0.000000384 43 1 0.000002445 0.000004189 0.000001908 44 1 0.000004220 0.000002408 0.000001444 45 1 0.000003157 0.000000053 0.000000397 46 1 -0.000005129 0.000001789 0.000000085 47 1 -0.000005082 0.000005124 0.000001394 48 1 -0.000004321 0.000003548 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007790 RMS 0.000002834 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 0.000000049 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= -4.05D-11 DEPred=-1.69D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.33503791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221179D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.213803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902630 8.103294 6.707141 2 9 0 -1.697555 11.031067 3.033307 3 9 0 2.321374 9.169065 -0.073992 4 8 0 1.177218 8.315221 4.492735 5 7 0 1.079584 11.286795 4.980645 6 7 0 2.365583 11.070339 5.324608 7 7 0 2.158145 13.025390 4.211686 8 7 0 -0.480595 7.326331 6.511787 9 7 0 3.577265 4.015135 12.028396 10 6 0 2.968215 12.140242 4.843215 11 6 0 0.976836 12.448660 4.315861 12 6 0 0.046916 10.313866 5.240959 13 6 0 0.063457 9.133618 4.239665 14 6 0 -1.258230 8.319408 4.395993 15 6 0 -1.262756 7.089756 3.487173 16 6 0 -1.428025 7.895502 5.824432 17 6 0 -2.170550 7.374872 8.072381 18 6 0 -0.877248 7.027818 7.795493 19 6 0 2.820842 4.525213 11.312922 20 6 0 0.069067 6.385243 8.712451 21 6 0 -0.209550 6.270287 10.078505 22 6 0 0.686227 5.659411 10.933958 23 6 0 1.889852 5.153189 10.432456 24 6 0 2.181555 5.265159 9.070328 25 6 0 1.275843 5.875778 8.223202 26 6 0 0.192919 9.629568 2.812041 27 6 0 1.221434 9.171283 1.995202 28 6 0 1.317937 9.627565 0.693815 29 6 0 0.424512 10.533169 0.153483 30 6 0 -0.603804 11.000350 0.960228 31 6 0 -0.697591 10.542469 2.259106 32 1 0 4.028979 12.289545 4.958862 33 1 0 0.036875 12.824709 3.947743 34 1 0 0.991237 7.853630 5.328412 35 1 0 -2.085161 8.975313 4.125431 36 1 0 -2.727364 7.232280 8.982126 37 1 0 -1.127909 6.671716 10.482413 38 1 0 0.464210 5.577233 11.987844 39 1 0 3.110981 4.872913 8.683923 40 1 0 1.495151 5.957227 7.169204 41 1 0 1.937580 8.464203 2.381894 42 1 0 0.535067 10.864552 -0.868062 43 1 0 -1.328211 11.713665 0.596303 44 1 0 -0.907548 10.831581 5.209645 45 1 0 0.199241 9.921167 6.243409 46 1 0 -0.412454 6.452178 3.721740 47 1 0 -2.178381 6.518451 3.627685 48 1 0 -1.197900 7.387586 2.442203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849857 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646898 4.215456 4.784678 0.000000 5 N 5.382703 3.401473 5.619269 3.012946 0.000000 6 N 6.202324 4.664836 5.723782 3.113664 1.348688 7 N 7.487708 4.498036 5.767576 4.819430 2.185705 8 N 2.551095 5.225503 7.390480 2.793353 4.523697 9 N 9.328336 12.568161 13.213935 9.002065 10.430065 10 C 7.364644 5.125958 5.781455 4.238077 2.077062 11 C 6.296879 3.287383 5.642193 4.142072 1.342544 12 C 3.966880 2.903667 5.893423 2.414954 1.442483 13 C 3.993454 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789322 2.437372 3.822640 15 C 3.752950 3.991112 5.463645 2.909707 5.033106 16 C 1.731130 4.206518 7.104320 2.955820 4.301273 17 C 1.711847 6.243697 9.474170 4.990558 5.951919 18 C 2.538372 6.275135 8.760418 4.097126 5.467307 19 C 8.171537 11.458362 12.307585 7.973745 9.425959 20 C 3.975418 7.547007 9.488105 4.770620 6.242815 21 C 4.688143 8.632149 10.857333 6.107840 7.267420 22 C 6.059574 9.846694 11.669033 6.984536 8.201470 23 C 6.748998 10.107737 11.256061 6.766578 8.246205 24 C 6.283995 9.205369 9.943774 5.591595 7.362062 25 C 4.971911 7.896398 8.987897 4.458362 6.311244 26 C 5.204204 2.363694 3.615463 2.349699 2.869742 27 C 6.352233 3.613440 2.343382 2.640543 3.661746 28 C 7.503111 4.066477 1.344111 4.021672 4.602909 29 C 7.741098 3.611711 2.347469 4.931021 4.929358 30 C 6.834072 2.344118 3.602760 4.781272 4.368020 31 C 5.531435 1.355745 4.055088 3.669419 3.334538 32 H 8.284225 6.171282 6.163030 4.913763 3.115271 33 H 6.208601 2.657366 5.895509 4.683255 2.125866 34 H 4.138288 4.753232 5.717132 0.972631 3.451865 35 H 2.844978 2.359894 6.090176 3.348693 4.011228 36 H 2.442323 7.133003 10.547709 6.047574 6.851554 37 H 4.410412 8.649718 11.382970 6.625025 7.512751 38 H 6.752956 10.705198 12.721564 8.011343 9.059725 39 H 7.106795 9.642320 9.786801 5.758036 7.679761 40 H 4.915240 7.283054 7.966332 3.581160 5.776399 41 H 6.501203 4.497481 2.583700 2.248554 3.931499 42 H 8.765045 4.498112 2.587686 5.970728 5.889157 43 H 7.270207 2.557605 4.499306 5.745326 5.020174 44 H 3.696809 2.323866 6.411452 3.345486 2.051427 45 H 3.625095 3.890305 6.706614 2.569117 2.057795 46 H 4.223717 4.805378 5.409517 2.567570 5.213880 47 H 3.538264 4.576919 6.401248 3.903426 5.931437 48 H 4.648445 3.724784 4.678696 3.272059 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850538 6.688251 0.000000 9 N 9.807388 12.012476 7.606788 0.000000 10 C 1.318938 1.355924 6.152411 10.863477 0.000000 11 C 2.201353 1.318697 5.760595 11.720485 2.082982 12 C 2.440382 3.587347 3.289170 9.909929 3.468117 13 C 3.198089 4.419773 2.953780 9.960424 4.223941 14 C 4.643486 5.818235 2.463230 10.008115 5.715034 15 C 5.690875 6.889067 3.133055 10.287449 6.726617 16 C 4.972009 6.463538 1.301552 8.865628 6.189308 17 C 6.463995 8.097587 2.300816 7.744370 7.716422 18 C 5.741358 7.617621 1.376351 6.843714 7.045594 19 C 8.882896 11.095933 6.465032 1.159422 9.993372 20 C 6.221060 8.289312 2.455748 5.377766 7.516386 21 C 7.229892 9.255104 3.729634 4.819519 8.483090 22 C 7.972652 10.080333 4.867822 3.501363 9.181818 23 C 7.831289 10.037007 5.070819 2.586418 9.012291 24 C 6.911179 9.155771 4.228665 3.501533 8.108889 25 C 6.047548 8.245463 2.849231 4.820586 7.316552 26 C 3.620675 4.165661 4.409835 11.310034 4.258101 27 C 4.000055 4.543608 5.167233 11.523923 4.469579 28 C 4.962198 4.962518 6.509931 12.848217 5.123913 29 C 5.549491 5.068103 7.178514 13.908206 5.571957 30 C 5.279202 4.722408 6.658333 13.739684 5.397802 31 C 4.365660 4.258250 5.336284 12.502780 4.761159 32 H 2.094545 2.144705 6.883410 10.892577 1.077444 33 H 3.224353 2.147027 6.088864 12.467554 3.140560 34 H 3.498008 5.418105 1.960794 8.143180 4.745408 35 H 5.063229 5.866533 3.314886 10.914362 6.005714 36 H 7.351615 8.954631 3.340567 7.705721 8.582441 37 H 7.625964 9.512589 4.075955 5.620156 8.859094 38 H 8.842406 10.900142 5.825736 3.483232 10.019423 39 H 7.088632 9.347282 4.861774 3.484065 8.221039 40 H 5.504916 7.690605 2.492030 5.631934 6.768295 41 H 3.954073 4.919473 4.919181 10.748850 4.542419 42 H 6.460829 5.753907 8.246985 14.916036 6.337688 43 H 6.034472 5.190982 7.413508 14.629553 6.056195 44 H 3.283840 3.899640 3.763594 10.633572 4.107116 45 H 2.618746 4.195403 2.695807 8.930752 3.814716 46 H 5.622641 7.074966 2.924577 9.531924 6.711237 47 H 6.651830 7.841351 3.442846 10.486468 7.718128 48 H 5.879570 6.795509 4.132771 11.228123 6.760851 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439414 1.547852 0.000000 14 C 4.696026 2.528880 1.560202 0.000000 15 C 5.866886 3.896908 2.549992 1.529058 0.000000 16 C 5.365668 2.892123 2.503784 1.499654 2.477765 17 C 7.054134 4.644544 4.772178 3.903883 4.682895 18 C 6.703058 4.263547 4.238305 3.656494 4.325977 19 C 10.730341 8.835830 8.880964 8.881365 9.192116 20 C 7.544473 5.242693 5.249706 4.912690 5.438164 21 C 8.531580 6.310163 6.508859 6.131033 6.725060 22 C 9.485650 7.381253 7.567794 7.321303 7.829369 23 C 9.564007 7.548552 7.584866 7.508278 7.869319 24 C 8.698218 6.686568 6.541148 6.558198 6.809116 25 C 7.652417 5.486406 5.286961 5.200036 5.508920 26 C 3.289876 2.527691 1.516852 2.516199 3.004237 27 C 4.023243 3.635921 2.525856 3.555028 3.567904 28 C 4.603710 4.771061 3.793516 4.696173 4.572014 29 C 4.615145 5.106181 4.334281 5.072598 5.081088 30 C 3.981997 4.383988 3.832053 4.406836 4.702384 31 C 3.266116 3.081881 2.546894 3.134102 3.707935 32 H 3.123194 4.454179 5.118836 6.635766 7.563474 33 H 1.077242 2.824330 3.702712 4.709136 5.898377 34 H 4.705292 2.636693 1.919509 2.479204 3.009011 35 H 4.634246 2.753521 2.157468 1.089601 2.153845 36 H 7.918696 5.584723 5.821915 4.936883 5.688576 37 H 8.708007 6.489862 6.815586 6.306852 7.009017 38 H 10.312061 8.254107 8.534796 8.253636 8.805200 39 H 9.001471 7.130670 6.869675 7.025288 7.144941 40 H 7.109777 4.979540 4.552077 4.566366 4.737724 41 H 4.532014 3.894882 2.722456 3.780312 3.654162 42 H 5.438531 6.153185 5.413634 6.115877 6.037328 43 H 4.437180 5.042146 4.676267 5.095441 5.453618 44 H 2.639071 1.086283 2.183298 2.663836 4.134530 45 H 3.272357 1.087347 2.157234 2.846541 4.213212 46 H 6.183923 4.175127 2.772158 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818466 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014989 2.496361 3.708415 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753458 2.446515 2.417699 25 C 4.140566 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191996 5.722688 10.257943 6.734674 27 C 4.828069 7.187820 6.530106 10.533945 7.362840 28 C 6.071539 8.466842 7.874729 11.876791 8.739043 29 C 6.522947 8.911685 8.507784 12.898489 9.517751 30 C 5.829228 8.135201 7.910539 12.682029 9.047040 31 C 4.500168 6.782141 6.560230 11.426211 7.714658 32 H 7.059442 8.501892 7.733260 10.105371 8.039348 33 H 5.474027 7.182345 7.017460 11.440190 8.010630 34 H 2.469943 4.213724 3.203075 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598743 2.934318 37 H 4.825403 2.718416 2.721981 4.570542 2.155825 38 H 6.851465 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876082 4.619404 2.667717 3.397234 40 H 3.756365 4.032717 2.677065 4.580231 2.144417 41 H 4.847863 7.102465 6.268453 9.800972 6.920214 42 H 7.580136 9.971447 9.579789 13.920789 10.586199 43 H 6.474694 8.684837 8.601678 13.554866 9.808992 44 H 3.044572 4.662539 4.599580 9.535258 5.743984 45 H 2.631892 3.929970 3.455323 7.854239 4.314611 46 H 2.745157 4.782295 4.140394 8.473101 5.014334 47 H 2.699074 4.526459 4.395796 9.382329 5.560900 48 H 3.427887 5.713590 5.374939 10.150523 6.475022 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015501 9.053786 8.999349 7.884726 6.674153 27 C 8.706508 9.618786 9.369051 8.138615 7.046368 28 C 10.083498 11.000265 10.732579 9.483797 8.412452 29 C 10.820363 11.833877 11.693960 10.504726 9.356090 30 C 10.279684 11.387058 11.407485 10.316218 9.085433 31 C 8.923716 10.050485 10.126343 9.084724 7.825782 32 H 8.967014 9.530710 9.244656 8.346204 7.705328 33 H 8.978163 10.028476 10.214560 9.380156 8.252407 34 H 5.149005 6.027418 5.843899 4.703082 3.517486 35 H 6.802512 8.064232 8.377823 7.511466 6.139641 36 H 2.909788 4.235111 5.267329 5.289123 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286208 9.086833 8.704977 7.418123 6.423294 42 H 11.894917 12.899768 12.734081 11.525439 10.396523 43 H 10.990628 12.148212 12.253394 11.212082 9.951462 44 H 6.708084 7.877767 8.206542 7.445299 6.197475 45 H 5.310743 6.356175 6.568096 5.796503 4.630747 46 H 6.362603 7.338370 7.212606 6.061790 4.842080 47 H 6.749145 7.894653 8.044834 7.085347 5.784761 48 H 7.780636 8.868282 8.852733 7.736760 6.467218 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138062 5.137037 5.711962 6.258492 6.254101 33 H 3.394569 4.308493 4.738238 4.449476 3.558652 34 H 3.181728 3.591586 4.973235 5.854998 5.614894 35 H 2.709740 3.938254 4.876731 4.949924 4.039022 36 H 7.234984 8.256503 9.528796 9.938568 9.113654 37 H 8.326349 9.154234 10.513604 11.135872 10.473002 38 H 10.034459 10.646289 12.028679 12.830237 12.335281 39 H 8.100608 8.172231 9.469084 10.584140 10.535681 40 H 5.845235 6.097162 7.445365 8.444280 8.269830 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197833 5.176405 5.237195 4.263601 45 H 3.443742 4.433336 5.668834 6.124745 5.451745 46 H 3.360035 3.611656 4.716532 5.485204 5.324324 47 H 3.995922 4.610994 5.522539 5.912960 5.448123 48 H 2.664140 3.038842 3.795235 4.214873 3.949843 31 32 33 34 35 31 C 0.000000 32 H 5.716767 0.000000 33 H 2.932500 4.152789 0.000000 34 H 4.416178 5.389043 5.246778 0.000000 35 H 2.804370 7.004388 4.399143 3.488490 0.000000 36 H 7.763782 9.349372 8.016314 5.250114 5.199815 37 H 9.098938 9.416109 9.050854 5.696616 6.828918 38 H 10.984155 10.352260 10.832901 7.057462 8.936654 39 H 9.376958 8.350163 9.752568 4.963612 8.037999 40 H 7.066938 7.169669 7.724422 2.690500 5.584983 41 H 3.358331 5.064381 5.007851 3.154414 4.414022 42 H 3.376739 6.941979 5.223255 6.904349 5.947251 43 H 2.129389 6.932751 3.785502 6.532424 4.530595 44 H 2.972095 5.153431 2.541041 3.533792 2.451128 45 H 4.130980 4.682539 3.704997 2.395660 3.255605 46 H 4.353284 7.438525 6.392349 2.552608 3.054035 47 H 4.500941 8.579562 6.691688 3.836881 2.508508 48 H 3.199550 7.594935 5.775260 3.652358 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263482 0.000000 38 H 4.686114 2.449297 0.000000 39 H 6.304110 4.943526 4.291544 0.000000 40 H 4.768865 4.285825 4.942319 2.465972 0.000000 41 H 8.175719 8.844695 10.138031 7.347775 5.422085 42 H 10.993774 12.213872 13.900902 11.566136 9.465794 43 H 9.610539 11.099394 13.062762 11.485291 9.182101 44 H 5.522527 6.719756 8.685267 7.982788 5.776864 45 H 4.826561 5.503581 7.206837 6.318164 4.271920 46 H 5.799916 6.801969 8.358382 6.287442 3.971012 47 H 5.429638 6.936446 8.818244 7.500045 5.133436 48 H 6.718182 8.072320 9.856939 7.990563 5.625210 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246660 4.715714 0.000000 45 H 4.478377 7.181628 6.118494 1.767061 0.000000 46 H 3.371363 6.436857 6.187909 4.651683 4.332075 47 H 4.720072 6.816388 6.074728 4.766625 4.906483 48 H 3.315716 5.103952 4.705241 4.427657 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6626782745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228258029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000033 0.000004 -0.000002 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000113 0.000005804 0.000002212 2 9 0.000002927 0.000004389 0.000002022 3 9 -0.000002780 -0.000002489 -0.000001342 4 8 -0.000001179 -0.000001307 -0.000000585 5 7 0.000005049 -0.000001019 -0.000000096 6 7 0.000004847 -0.000003895 -0.000000905 7 7 0.000007146 -0.000003154 -0.000000290 8 7 -0.000001551 0.000001321 0.000000377 9 7 -0.000003717 -0.000007481 -0.000003389 10 6 0.000006354 -0.000005029 -0.000001036 11 6 0.000006436 -0.000000739 0.000000430 12 6 0.000003092 0.000000407 0.000000560 13 6 0.000000452 0.000000732 0.000000267 14 6 -0.000001219 0.000003229 0.000001187 15 6 -0.000004115 0.000003468 0.000000905 16 6 -0.000000920 0.000003102 0.000001120 17 6 -0.000000264 0.000004086 0.000001522 18 6 -0.000001051 0.000001716 0.000000528 19 6 -0.000003158 -0.000006015 -0.000002638 20 6 -0.000001651 -0.000000213 -0.000000245 21 6 -0.000000861 -0.000000012 -0.000000129 22 6 -0.000001368 -0.000001849 -0.000000939 23 6 -0.000002737 -0.000003988 -0.000001899 24 6 -0.000003515 -0.000004258 -0.000002081 25 6 -0.000002882 -0.000002405 -0.000001270 26 6 0.000000173 0.000000904 0.000000326 27 6 -0.000001266 -0.000000907 -0.000000509 28 6 -0.000001418 -0.000000831 -0.000000311 29 6 -0.000000088 0.000001062 0.000000301 30 6 0.000001395 0.000002766 0.000001191 31 6 0.000001421 0.000002631 0.000001253 32 1 0.000006744 -0.000006765 -0.000001857 33 1 0.000007012 0.000000833 0.000001227 34 1 -0.000001314 -0.000001179 -0.000000647 35 1 -0.000000165 0.000004830 0.000001858 36 1 0.000000151 0.000004955 0.000001978 37 1 0.000000179 0.000001643 0.000000662 38 1 -0.000000776 -0.000001688 -0.000000721 39 1 -0.000004486 -0.000005913 -0.000002834 40 1 -0.000003561 -0.000002560 -0.000001393 41 1 -0.000002382 -0.000002278 -0.000001207 42 1 -0.000000220 0.000001038 0.000000370 43 1 0.000002426 0.000004196 0.000001929 44 1 0.000004046 0.000002348 0.000001378 45 1 0.000003219 0.000000111 0.000000432 46 1 -0.000005146 0.000001781 0.000000080 47 1 -0.000005080 0.000005091 0.000001362 48 1 -0.000004314 0.000003530 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007481 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000060 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 DE= 1.51D-10 DEPred=-2.21D-11 R=-6.80D+00 Trust test=-6.80D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.41611108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221165D-03 Skip linear search -- no minimum in search direction. 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 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00001 0.00001 3.13289 D3 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34690 0.00000 0.00000 0.00004 0.00004 -1.34685 D15 2.79768 0.00000 0.00000 0.00005 0.00005 2.79773 D16 0.75074 0.00000 0.00000 0.00005 0.00005 0.75079 D17 1.70845 0.00000 0.00000 0.00005 0.00005 1.70850 D18 -0.43015 0.00000 0.00000 0.00005 0.00005 -0.43011 D19 -2.47709 0.00000 0.00000 0.00005 0.00005 -2.47705 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13499 -0.00000 0.00000 -0.00000 -0.00000 -3.13499 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13424 D26 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 -0.00001 -0.00001 -3.13867 D28 0.01064 0.00000 0.00000 0.00000 0.00000 0.01064 D29 -3.13833 0.00000 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3.13682 D85 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12365 0.00000 0.00000 0.00000 0.00000 -3.12365 D88 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D89 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D90 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D91 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D92 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13566 D93 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D96 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 0.00000 -0.00000 -0.00000 0.00537 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 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-0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000035 0.000004 NO Predicted change in Energy=-2.949903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902631 8.103281 6.707128 2 9 0 -1.697536 11.031072 3.033333 3 9 0 2.321374 9.169088 -0.074002 4 8 0 1.177221 8.315188 4.492718 5 7 0 1.079588 11.286780 4.980639 6 7 0 2.365607 11.070314 5.324525 7 7 0 2.158100 13.025413 4.211699 8 7 0 -0.480596 7.326316 6.511781 9 7 0 3.577256 4.015165 12.028425 10 6 0 2.968208 12.140240 4.843146 11 6 0 0.976800 12.448673 4.315911 12 6 0 0.046937 10.313835 5.240966 13 6 0 0.063467 9.133598 4.239661 14 6 0 -1.258225 8.319395 4.395985 15 6 0 -1.262759 7.089746 3.487161 16 6 0 -1.428024 7.895486 5.824422 17 6 0 -2.170553 7.374863 8.072371 18 6 0 -0.877251 7.027809 7.795487 19 6 0 2.820833 4.525236 11.312944 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209550 6.270310 10.078508 22 6 0 0.686226 5.659442 10.933968 23 6 0 1.889845 5.153203 10.432470 24 6 0 2.181543 5.265148 9.070340 25 6 0 1.275833 5.875759 8.223206 26 6 0 0.192928 9.629564 2.812042 27 6 0 1.221438 9.171284 1.995194 28 6 0 1.317942 9.627584 0.693814 29 6 0 0.424522 10.533202 0.153496 30 6 0 -0.603789 11.000378 0.960251 31 6 0 -0.697577 10.542479 2.259123 32 1 0 4.028978 12.289544 4.958743 33 1 0 0.036818 12.824733 3.947858 34 1 0 0.991243 7.853598 5.328396 35 1 0 -2.085153 8.975305 4.125424 36 1 0 -2.727368 7.232275 8.982117 37 1 0 -1.127904 6.671754 10.482413 38 1 0 0.464212 5.577284 11.987856 39 1 0 3.110965 4.872889 8.683937 40 1 0 1.495138 5.957189 7.169206 41 1 0 1.937580 8.464194 2.381875 42 1 0 0.535077 10.864599 -0.868044 43 1 0 -1.328192 11.713704 0.596338 44 1 0 -0.907532 10.831542 5.209678 45 1 0 0.199286 9.921127 6.243410 46 1 0 -0.412464 6.452158 3.721731 47 1 0 -2.178391 6.518450 3.627664 48 1 0 -1.197891 7.387579 2.442192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849844 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646903 4.215455 4.784680 0.000000 5 N 5.382703 3.401441 5.619257 3.012964 0.000000 6 N 6.202355 4.664786 5.723697 3.113660 1.348688 7 N 7.487693 4.497985 5.767593 4.819472 2.185704 8 N 2.551095 5.225492 7.390493 2.793357 4.523698 9 N 9.328335 12.568137 13.213966 9.002069 10.430054 10 C 7.364660 5.125899 5.781391 4.238096 2.077062 11 C 6.296851 3.287350 5.642242 4.142116 1.342544 12 C 3.966880 2.903663 5.893420 2.414955 1.442483 13 C 3.993455 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789326 2.437371 3.822638 15 C 3.752948 3.991121 5.463658 2.909701 5.033106 16 C 1.731130 4.206509 7.104327 2.955823 4.301275 17 C 1.711847 6.243679 9.474179 4.990564 5.951918 18 C 2.538372 6.275118 8.760430 4.097131 5.467305 19 C 8.171536 11.458339 12.307614 7.973750 9.425948 20 C 3.975418 7.546987 9.488123 4.770625 6.242810 21 C 4.688142 8.632118 10.857346 6.107840 7.267401 22 C 6.059572 9.846663 11.669050 6.984538 8.201450 23 C 6.748997 10.107714 11.256088 6.766582 8.246196 24 C 6.283996 9.205357 9.943807 5.591604 7.362066 25 C 4.971912 7.896389 8.987927 4.458372 6.311251 26 C 5.204202 2.363694 3.615463 2.349700 2.869729 27 C 6.352235 3.613441 2.343382 2.640545 3.661738 28 C 7.503111 4.066477 1.344111 4.021674 4.602892 29 C 7.741095 3.611712 2.347469 4.931023 4.929330 30 C 6.834064 2.344119 3.602760 4.781273 4.367986 31 C 5.531428 1.355745 4.055088 3.669419 3.334508 32 H 8.284253 6.171217 6.162927 4.913776 3.115271 33 H 6.208546 2.657359 5.895616 4.683309 2.125866 34 H 4.138297 4.753230 5.717138 0.972631 3.451880 35 H 2.844976 2.359892 6.090174 3.348693 4.011220 36 H 2.442323 7.132983 10.547717 6.047580 6.851551 37 H 4.410409 8.649678 11.382974 6.625023 7.512723 38 H 6.752954 10.705160 12.721578 8.011342 9.059698 39 H 7.106796 9.642315 9.786843 5.758048 7.679773 40 H 4.915241 7.283056 7.966369 3.581176 5.776421 41 H 6.501208 4.497481 2.583701 2.248556 3.931503 42 H 8.765041 4.498112 2.587686 5.970730 5.889127 43 H 7.270197 2.557605 4.499306 5.745327 5.020135 44 H 3.696780 2.323875 6.411463 3.345484 2.051426 45 H 3.625120 3.890309 6.706602 2.569108 2.057797 46 H 4.223711 4.805389 5.409545 2.567568 5.213889 47 H 3.538264 4.576922 6.401258 3.903424 5.931436 48 H 4.648446 3.724800 4.678700 3.272045 5.180192 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850563 6.688258 0.000000 9 N 9.807421 12.012484 7.606790 0.000000 10 C 1.318938 1.355924 6.152435 10.863518 0.000000 11 C 2.201354 1.318696 5.760589 11.720465 2.082982 12 C 2.440383 3.587346 3.289154 9.909894 3.468117 13 C 3.198069 4.419785 2.953777 9.960417 4.223934 14 C 4.643479 5.818234 2.463231 10.008117 5.715028 15 C 5.690858 6.889076 3.133061 10.287467 6.726609 16 C 4.972028 6.463538 1.301552 8.865629 6.189322 17 C 6.464036 8.097577 2.300816 7.744368 7.716449 18 C 5.741396 7.617621 1.376351 6.843714 7.045625 19 C 8.882930 11.095941 6.465033 1.159422 9.993413 20 C 6.221099 8.289315 2.455748 5.377765 7.516421 21 C 7.229926 9.255087 3.729632 4.819518 8.483115 22 C 7.972685 10.080319 4.867821 3.501363 9.181846 23 C 7.831325 10.037014 5.070820 2.586418 9.012330 24 C 6.911220 9.155799 4.228667 3.501534 8.108940 25 C 6.047591 8.245491 2.849234 4.820586 7.316601 26 C 3.620617 4.165661 4.409836 11.310034 4.258058 27 C 3.999985 4.543626 5.167241 11.523939 4.469534 28 C 4.962112 4.962522 6.509940 12.848236 5.123844 29 C 5.549400 5.068078 7.178519 13.908216 5.571869 30 C 5.279119 4.722363 6.658333 13.739681 5.397715 31 C 4.365592 4.258216 5.336280 12.502771 4.761092 32 H 2.094546 2.144705 6.883445 10.892649 1.077444 33 H 3.224353 2.147026 6.088843 12.467508 3.140560 34 H 3.498021 5.418139 1.960801 8.143183 4.745435 35 H 5.063217 5.866516 3.314885 10.914361 6.005697 36 H 7.351661 8.954615 3.340567 7.705717 8.582470 37 H 7.625992 9.512553 4.075951 5.620156 8.859109 38 H 8.842435 10.900115 5.825734 3.483231 10.019445 39 H 7.088674 9.347327 4.861778 3.484066 8.221098 40 H 5.504962 7.690654 2.492036 5.631934 6.768354 41 H 3.954018 4.919512 4.919193 10.748875 4.542396 42 H 6.460733 5.753878 8.246991 14.916049 6.337593 43 H 6.034389 5.190919 7.413505 14.629543 6.056101 44 H 3.283845 3.899633 3.763556 10.633515 4.107116 45 H 2.618763 4.195401 2.695795 8.930704 3.814725 46 H 5.622632 7.074995 2.924581 9.531945 6.711244 47 H 6.651820 7.841353 3.442860 10.486500 7.718122 48 H 5.879532 6.795514 4.132774 11.228138 6.760825 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439435 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866903 3.896907 2.549992 1.529058 0.000000 16 C 5.365659 2.892118 2.503784 1.499654 2.477765 17 C 7.054103 4.644532 4.772176 3.903883 4.682898 18 C 6.703038 4.263528 4.238301 3.656494 4.325983 19 C 10.730321 8.835796 8.880957 8.881367 9.192134 20 C 7.544453 5.242667 5.249700 4.912691 5.438174 21 C 8.531537 6.310126 6.508847 6.131031 6.725071 22 C 9.485608 7.381215 7.567783 7.321302 7.829384 23 C 9.563986 7.548519 7.584859 7.508280 7.869335 24 C 8.698220 6.686545 6.541147 6.558203 6.809131 25 C 7.652422 5.486388 5.286963 5.200041 5.508932 26 C 3.289902 2.527689 1.516852 2.516200 3.004244 27 C 4.023289 3.635919 2.525856 3.555030 3.567912 28 C 4.603750 4.771057 3.793516 4.696176 4.572026 29 C 4.615164 5.106177 4.334281 5.072602 5.081104 30 C 3.981994 4.383983 3.832053 4.406839 4.702399 31 C 3.266113 3.081877 2.546893 3.134104 3.707947 32 H 3.123195 4.454180 5.118823 6.635759 7.563460 33 H 1.077242 2.824330 3.702748 4.709143 5.898408 34 H 4.705321 2.636688 1.919508 2.479207 3.009010 35 H 4.634234 2.753526 2.157469 1.089601 2.153844 36 H 7.918658 5.584711 5.821914 4.936883 5.688579 37 H 8.707946 6.489821 6.815570 6.306846 7.009027 38 H 10.312006 8.254063 8.534782 8.253634 8.805214 39 H 9.001490 7.130653 6.869678 7.025295 7.144957 40 H 7.109805 4.979534 4.552086 4.566375 4.737736 41 H 4.532071 3.894882 2.722456 3.780315 3.654166 42 H 5.438548 6.153180 5.413634 6.115881 6.037345 43 H 4.437160 5.042140 4.676266 5.095444 5.453634 44 H 2.639060 1.086283 2.183297 2.663825 4.134523 45 H 3.272348 1.087347 2.157234 2.846553 4.213218 46 H 6.183955 4.175126 2.772162 2.157894 1.088367 47 H 6.752515 4.686126 3.498495 2.163429 1.088348 48 H 5.818486 4.236238 2.805441 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305749 5.195447 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761335 2.479099 3.709100 1.398295 26 C 3.835225 6.191994 5.722686 10.257943 6.734672 27 C 4.828074 7.187824 6.530113 10.533959 7.362849 28 C 6.071543 8.466845 7.874736 11.876808 8.739053 29 C 6.522950 8.911683 8.507786 12.898498 9.517754 30 C 5.829226 8.135193 7.910534 12.682025 9.047035 31 C 4.500165 6.782131 6.560222 11.426202 7.714649 32 H 7.059463 8.501938 7.733308 10.105442 8.039406 33 H 5.474006 7.182283 7.017414 11.440144 8.010584 34 H 2.469950 4.213733 3.203083 7.088033 3.802411 35 H 2.117645 4.259941 4.326792 9.774060 5.691212 36 H 3.478387 1.076109 2.207449 6.598739 2.934316 37 H 4.825398 2.718415 2.721980 4.570542 2.155825 38 H 6.851463 5.050179 4.634599 2.667579 3.396647 39 H 6.157544 5.876081 4.619404 2.667717 3.397234 40 H 3.756370 4.032716 2.677066 4.580232 2.144417 41 H 4.847871 7.102475 6.268466 9.800996 6.920231 42 H 7.580139 9.971445 9.579791 13.920800 10.586204 43 H 6.474691 8.684825 8.601669 13.554856 9.808982 44 H 3.044544 4.662496 4.599534 9.535201 5.743932 45 H 2.631903 3.929975 3.455310 7.854192 4.314582 46 H 2.745154 4.782294 4.140398 8.473120 5.014344 47 H 2.699079 4.526470 4.395812 9.382360 5.560922 48 H 3.427888 5.713594 5.374943 10.150537 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015492 9.053778 8.999348 7.884733 6.674161 27 C 8.706511 9.618792 9.369064 8.138635 7.046387 28 C 10.083502 11.000272 10.732594 9.483820 8.412473 29 C 10.820358 11.833875 11.693967 10.504743 9.356106 30 C 10.279668 11.387044 11.407480 10.316224 9.085440 31 C 8.923698 10.050467 10.126334 9.084725 7.825784 32 H 8.967067 9.530769 9.244725 8.346279 7.705398 33 H 8.978086 10.028403 10.214513 9.380138 8.252393 34 H 5.149007 6.027420 5.843902 4.703088 3.517494 35 H 6.802506 8.064227 8.377822 7.511468 6.139644 36 H 2.909787 4.235109 5.267326 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286220 9.086848 8.704999 7.418151 6.423320 42 H 11.894913 12.899767 12.734090 11.525458 10.396541 43 H 10.990607 12.148191 12.253384 11.212084 9.951465 44 H 6.708019 7.877701 8.206486 7.445256 6.197436 45 H 5.310706 6.356131 6.568053 5.796466 4.630718 46 H 6.362614 7.338384 7.212623 6.061806 4.842093 47 H 6.749170 7.894682 8.044863 7.085373 5.784783 48 H 7.780645 8.868293 8.852745 7.736772 6.467228 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138005 5.136968 5.711862 6.258373 6.253992 33 H 3.394636 4.308586 4.738338 4.449563 3.558714 34 H 3.181729 3.591590 4.973239 5.855001 5.614895 35 H 2.709738 3.938252 4.876728 4.949921 4.039020 36 H 7.234981 8.256507 9.528799 9.938565 9.113645 37 H 8.326334 9.154231 10.513599 11.135858 10.472977 38 H 10.034448 10.646291 12.028682 12.830229 12.335261 39 H 8.100621 8.172258 9.469115 10.584165 10.535695 40 H 5.845252 6.097189 7.445395 8.444306 8.269847 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899038 4.197842 5.176415 5.237208 4.263613 45 H 3.443739 4.433328 5.668825 6.124738 5.451741 46 H 3.360051 3.611677 4.716558 5.485231 5.324348 47 H 3.995926 4.611000 5.522548 5.912971 5.448132 48 H 2.664144 3.038842 3.795243 4.214890 3.949863 31 32 33 34 35 31 C 0.000000 32 H 5.716686 0.000000 33 H 2.932550 4.152789 0.000000 34 H 4.416178 5.389071 5.246808 0.000000 35 H 2.804368 7.004369 4.399135 3.488493 0.000000 36 H 7.763772 9.349423 8.016239 5.250123 5.199813 37 H 9.098912 9.416152 9.050754 5.696616 6.828907 38 H 10.984132 10.352315 10.832810 7.057463 8.936646 39 H 9.376966 8.350245 9.752572 4.963619 8.038004 40 H 7.066951 7.169742 7.724438 2.690513 5.584990 41 H 3.358331 5.064335 5.007944 3.154419 4.414021 42 H 3.376739 6.941848 5.223341 6.904352 5.947248 43 H 2.129389 6.932635 3.785541 6.532424 4.530592 44 H 2.972106 5.153433 2.541023 3.533779 2.451124 45 H 4.130978 4.682553 3.704981 2.395647 3.255626 46 H 4.353302 7.438527 6.392394 2.552607 3.054035 47 H 4.500947 8.579552 6.691703 3.836885 2.508505 48 H 3.199566 7.594896 5.775308 3.652350 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686113 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768862 4.285825 4.942320 2.465972 0.000000 41 H 8.175730 8.844701 10.138044 7.347809 5.422118 42 H 10.993771 12.213858 13.900896 11.566164 9.465822 43 H 9.610524 11.099362 13.062735 11.485301 9.182116 44 H 5.522483 6.719683 8.685195 7.982753 5.776841 45 H 4.826567 5.503545 7.206790 6.318130 4.271901 46 H 5.799916 6.801978 8.358397 6.287459 3.971024 47 H 5.429649 6.936469 8.818274 7.500071 5.133454 48 H 6.718187 8.072327 9.856950 7.990576 5.625219 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657839 6.246672 4.715725 0.000000 45 H 4.478367 7.181620 6.118491 1.767061 0.000000 46 H 3.371381 6.436886 6.187932 4.651675 4.332073 47 H 4.720077 6.816400 6.074738 4.766614 4.906495 48 H 3.315708 5.103970 4.705264 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389046 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6635445098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6236920173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000039 -0.000004 0.000002 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3485 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000133 0.000005748 0.000002309 2 9 0.000002935 0.000004281 0.000002050 3 9 -0.000002843 -0.000002485 -0.000001251 4 8 -0.000000979 -0.000001427 -0.000000771 5 7 0.000004505 -0.000001597 0.000000269 6 7 0.000004474 -0.000003626 -0.000000926 7 7 0.000007936 -0.000003128 -0.000000360 8 7 -0.000001376 0.000001272 0.000000258 9 7 -0.000003594 -0.000007591 -0.000003311 10 6 0.000006280 -0.000004481 -0.000001196 11 6 0.000006641 -0.000001182 0.000000380 12 6 0.000003281 0.000000783 0.000000656 13 6 0.000000021 0.000000830 0.000000420 14 6 -0.000001086 0.000003192 0.000001016 15 6 -0.000004113 0.000003384 0.000000765 16 6 -0.000000900 0.000003358 0.000001159 17 6 -0.000000240 0.000004142 0.000001601 18 6 -0.000001176 0.000001768 0.000000595 19 6 -0.000003359 -0.000005848 -0.000002796 20 6 -0.000001622 -0.000000244 -0.000000339 21 6 -0.000000861 -0.000000006 -0.000000071 22 6 -0.000001375 -0.000001914 -0.000000847 23 6 -0.000002630 -0.000004060 -0.000001835 24 6 -0.000003434 -0.000004261 -0.000002019 25 6 -0.000003021 -0.000002342 -0.000001277 26 6 0.000000107 0.000000795 0.000000390 27 6 -0.000001349 -0.000000866 -0.000000484 28 6 -0.000001376 -0.000000716 -0.000000649 29 6 -0.000000099 0.000000950 0.000000475 30 6 0.000001340 0.000002743 0.000001276 31 6 0.000001487 0.000002653 0.000001148 32 1 0.000006612 -0.000006839 -0.000001827 33 1 0.000006882 0.000000957 0.000001118 34 1 -0.000001393 -0.000001223 -0.000000599 35 1 -0.000000079 0.000004821 0.000001856 36 1 0.000000131 0.000004931 0.000001889 37 1 0.000000182 0.000001592 0.000000635 38 1 -0.000000771 -0.000001699 -0.000000788 39 1 -0.000004497 -0.000005909 -0.000002826 40 1 -0.000003562 -0.000002542 -0.000001439 41 1 -0.000002300 -0.000002360 -0.000001138 42 1 -0.000000211 0.000001026 0.000000383 43 1 0.000002447 0.000004189 0.000001905 44 1 0.000004237 0.000002423 0.000001457 45 1 0.000003142 0.000000042 0.000000384 46 1 -0.000005125 0.000001789 0.000000084 47 1 -0.000005083 0.000005129 0.000001398 48 1 -0.000004320 0.000003547 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007936 RMS 0.000002835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000071 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= -1.50D-10 DEPred=-2.95D-11 R= 5.07D+00 Trust test= 5.07D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-8.87871067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46523 0.53477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 -0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 -0.00000 0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92502 0.00000 -0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 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R50 2.60860 -0.00000 -0.00000 0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 -0.00000 0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 -0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 -0.00000 0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 -0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 0.00000 2.21678 A15 1.97133 -0.00000 -0.00000 0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 0.00000 1.87797 A17 1.88565 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 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.798607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902630 8.103289 6.707135 2 9 0 -1.697546 11.031069 3.033319 3 9 0 2.321375 9.169076 -0.073996 4 8 0 1.177220 8.315206 4.492727 5 7 0 1.079585 11.286789 4.980642 6 7 0 2.365593 11.070328 5.324569 7 7 0 2.158123 13.025402 4.211692 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577260 4.015147 12.028409 10 6 0 2.968211 12.140242 4.843183 11 6 0 0.976819 12.448667 4.315884 12 6 0 0.046926 10.313852 5.240962 13 6 0 0.063462 9.133609 4.239663 14 6 0 -1.258227 8.319402 4.395990 15 6 0 -1.262757 7.089751 3.487168 16 6 0 -1.428025 7.895495 5.824427 17 6 0 -2.170551 7.374869 8.072377 18 6 0 -0.877249 7.027814 7.795490 19 6 0 2.820837 4.525222 11.312932 20 6 0 0.069065 6.385242 8.712452 21 6 0 -0.209549 6.270299 10.078507 22 6 0 0.686227 5.659426 10.933963 23 6 0 1.889848 5.153194 10.432462 24 6 0 2.181549 5.265152 9.070333 25 6 0 1.275838 5.875768 8.223203 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221436 9.171284 1.995199 28 6 0 1.317940 9.627574 0.693815 29 6 0 0.424517 10.533184 0.153489 30 6 0 -0.603797 11.000362 0.960238 31 6 0 -0.697584 10.542473 2.259114 32 1 0 4.028978 12.289546 4.958807 33 1 0 0.036848 12.824720 3.947796 34 1 0 0.991240 7.853615 5.328404 35 1 0 -2.085157 8.975309 4.125428 36 1 0 -2.727365 7.232279 8.982122 37 1 0 -1.127905 6.671736 10.482414 38 1 0 0.464212 5.577258 11.987850 39 1 0 3.110972 4.872899 8.683929 40 1 0 1.495144 5.957207 7.169204 41 1 0 1.937580 8.464199 2.381886 42 1 0 0.535072 10.864573 -0.868054 43 1 0 -1.328202 11.713682 0.596319 44 1 0 -0.907541 10.831563 5.209660 45 1 0 0.199262 9.921149 6.243409 46 1 0 -0.412458 6.452168 3.721736 47 1 0 -2.178385 6.518450 3.627676 48 1 0 -1.197895 7.387582 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646900 4.215455 4.784679 0.000000 5 N 5.382702 3.401458 5.619263 3.012955 0.000000 6 N 6.202337 4.664813 5.723743 3.113662 1.348688 7 N 7.487700 4.498012 5.767584 4.819449 2.185705 8 N 2.551095 5.225498 7.390486 2.793355 4.523698 9 N 9.328335 12.568150 13.213949 9.002067 10.430062 10 C 7.364651 5.125931 5.781425 4.238086 2.077062 11 C 6.296865 3.287368 5.642216 4.142092 1.342544 12 C 3.966879 2.903665 5.893421 2.414954 1.442483 13 C 3.993454 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752950 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301274 17 C 1.711847 6.243688 9.474174 4.990560 5.951918 18 C 2.538372 6.275127 8.760423 4.097129 5.467306 19 C 8.171536 11.458352 12.307598 7.973747 9.425956 20 C 3.975418 7.546998 9.488114 4.770623 6.242813 21 C 4.688143 8.632134 10.857339 6.107840 7.267411 22 C 6.059573 9.846680 11.669041 6.984537 8.201461 23 C 6.748997 10.107727 11.256073 6.766580 8.246202 24 C 6.283995 9.205364 9.943789 5.591599 7.362065 25 C 4.971911 7.896394 8.987911 4.458367 6.311249 26 C 5.204203 2.363694 3.615463 2.349699 2.869736 27 C 6.352234 3.613441 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021673 4.602901 29 C 7.741096 3.611712 2.347469 4.931022 4.929345 30 C 6.834068 2.344118 3.602760 4.781272 4.368004 31 C 5.531432 1.355745 4.055088 3.669419 3.334524 32 H 8.284237 6.171252 6.162982 4.913769 3.115271 33 H 6.208575 2.657363 5.895559 4.683280 2.125866 34 H 4.138292 4.753231 5.717135 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011224 36 H 2.442323 7.132994 10.547713 6.047576 6.851552 37 H 4.410410 8.649699 11.382971 6.625024 7.512737 38 H 6.752955 10.705180 12.721570 8.011342 9.059713 39 H 7.106796 9.642319 9.786820 5.758042 7.679769 40 H 4.915240 7.283055 7.966349 3.581168 5.776412 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889143 43 H 7.270202 2.557605 4.499306 5.745326 5.020156 44 H 3.696795 2.323870 6.411457 3.345485 2.051426 45 H 3.625105 3.890307 6.706608 2.569113 2.057796 46 H 4.223714 4.805383 5.409530 2.567569 5.213884 47 H 3.538265 4.576920 6.401252 3.903425 5.931437 48 H 4.648446 3.724791 4.678698 3.272052 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688255 0.000000 9 N 9.807405 12.012482 7.606789 0.000000 10 C 1.318938 1.355924 6.152423 10.863498 0.000000 11 C 2.201354 1.318697 5.760593 11.720478 2.082982 12 C 2.440383 3.587346 3.289163 9.909914 3.468117 13 C 3.198080 4.419778 2.953779 9.960421 4.223938 14 C 4.643483 5.818234 2.463230 10.008116 5.715031 15 C 5.690867 6.889071 3.133057 10.287457 6.726613 16 C 4.972018 6.463538 1.301552 8.865628 6.189314 17 C 6.464014 8.097582 2.300816 7.744369 7.716434 18 C 5.741376 7.617621 1.376351 6.843714 7.045609 19 C 8.882913 11.095939 6.465033 1.159422 9.993393 20 C 6.221079 8.289314 2.455748 5.377765 7.516403 21 C 7.229908 9.255096 3.729633 4.819518 8.483102 22 C 7.972668 10.080327 4.867821 3.501363 9.181831 23 C 7.831307 10.037012 5.070819 2.586418 9.012311 24 C 6.911200 9.155786 4.228666 3.501534 8.108915 25 C 6.047570 8.245478 2.849232 4.820586 7.316577 26 C 3.620648 4.165661 4.409836 11.310034 4.258081 27 C 4.000022 4.543616 5.167237 11.523930 4.469558 28 C 4.962158 4.962520 6.509935 12.848226 5.123881 29 C 5.549448 5.068092 7.178517 13.908211 5.571916 30 C 5.279163 4.722387 6.658333 13.739683 5.397762 31 C 4.365628 4.258235 5.336282 12.502776 4.761128 32 H 2.094545 2.144705 6.883427 10.892613 1.077444 33 H 3.224353 2.147027 6.088854 12.467535 3.140560 34 H 3.498014 5.418121 1.960797 8.143182 4.745421 35 H 5.063223 5.866525 3.314886 10.914362 6.005706 36 H 7.351636 8.954623 3.340567 7.705719 8.582454 37 H 7.625976 9.512571 4.075953 5.620156 8.859100 38 H 8.842419 10.900129 5.825735 3.483232 10.019433 39 H 7.088654 9.347306 4.861776 3.484065 8.221070 40 H 5.504940 7.690630 2.492033 5.631934 6.768325 41 H 3.954047 4.919491 4.919186 10.748861 4.542408 42 H 6.460784 5.753893 8.246988 14.916042 6.337643 43 H 6.034433 5.190953 7.413507 14.629549 6.056151 44 H 3.283843 3.899637 3.763577 10.633547 4.107116 45 H 2.618754 4.195402 2.695802 8.930731 3.814720 46 H 5.622637 7.074980 2.924579 9.531933 6.711240 47 H 6.651826 7.841352 3.442852 10.486482 7.718125 48 H 5.879552 6.795511 4.132772 11.228129 6.760839 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866894 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054119 4.644538 4.772177 3.903883 4.682897 18 C 6.703049 4.263538 4.238303 3.656494 4.325979 19 C 10.730333 8.835816 8.880961 8.881366 9.192124 20 C 7.544464 5.242681 5.249703 4.912690 5.438168 21 C 8.531560 6.310146 6.508853 6.131032 6.725065 22 C 9.485631 7.381236 7.567789 7.321302 7.829376 23 C 9.563998 7.548538 7.584863 7.508279 7.869326 24 C 8.698221 6.686559 6.541148 6.558200 6.809122 25 C 7.652421 5.486399 5.286962 5.200038 5.508925 26 C 3.289888 2.527690 1.516852 2.516199 3.004240 27 C 4.023265 3.635920 2.525856 3.555029 3.567907 28 C 4.603729 4.771059 3.793516 4.696174 4.572020 29 C 4.615154 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702391 31 C 3.266114 3.081879 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118830 6.635763 7.563468 33 H 1.077242 2.824330 3.702729 4.709139 5.898391 34 H 4.705306 2.636691 1.919509 2.479205 3.009010 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918678 5.584717 5.821914 4.936883 5.688578 37 H 8.707978 6.489843 6.815578 6.306849 7.009022 38 H 10.312036 8.254087 8.534789 8.253635 8.805206 39 H 9.001482 7.130664 6.869677 7.025291 7.144947 40 H 7.109792 4.979539 4.552082 4.566370 4.737728 41 H 4.532040 3.894882 2.722456 3.780313 3.654164 42 H 5.438539 6.153183 5.413634 6.115879 6.037336 43 H 4.437171 5.042143 4.676266 5.095442 5.453625 44 H 2.639066 1.086283 2.183298 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846547 4.213215 46 H 6.183938 4.175126 2.772160 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257943 6.734673 27 C 4.828071 7.187821 6.530109 10.533951 7.362844 28 C 6.071541 8.466843 7.874732 11.876799 8.739047 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047037 31 C 4.500166 6.782136 6.560226 11.426207 7.714654 32 H 7.059452 8.501913 7.733282 10.105406 8.039376 33 H 5.474017 7.182316 7.017439 11.440170 8.010609 34 H 2.469946 4.213728 3.203079 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580232 2.144417 41 H 4.847867 7.102469 6.268459 9.800983 6.920222 42 H 7.580137 9.971446 9.579790 13.920794 10.586201 43 H 6.474692 8.684831 8.601674 13.554862 9.808988 44 H 3.044559 4.662518 4.599559 9.535233 5.743960 45 H 2.631897 3.929972 3.455317 7.854218 4.314598 46 H 2.745155 4.782295 4.140395 8.473109 5.014338 47 H 2.699076 4.526465 4.395803 9.382342 5.560910 48 H 3.427887 5.713592 5.374941 10.150529 6.475025 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999348 7.884729 6.674157 27 C 8.706509 9.618789 9.369057 8.138625 7.046377 28 C 10.083500 11.000268 10.732586 9.483808 8.412462 29 C 10.820361 11.833876 11.693963 10.504734 9.356097 30 C 10.279676 11.387051 11.407483 10.316221 9.085436 31 C 8.923707 10.050477 10.126339 9.084725 7.825784 32 H 8.967038 9.530738 9.244690 8.346242 7.705363 33 H 8.978127 10.028443 10.214539 9.380149 8.252402 34 H 5.149005 6.027419 5.843901 4.703085 3.517490 35 H 6.802509 8.064229 8.377823 7.511467 6.139642 36 H 2.909787 4.235110 5.267328 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286213 9.086839 8.704987 7.418136 6.423306 42 H 11.894915 12.899767 12.734085 11.525448 10.396532 43 H 10.990618 12.148202 12.253390 11.212083 9.951464 44 H 6.708054 7.877737 8.206517 7.445281 6.197458 45 H 5.310726 6.356155 6.568077 5.796487 4.630735 46 H 6.362608 7.338376 7.212613 6.061796 4.842085 47 H 6.749156 7.894666 8.044847 7.085358 5.784770 48 H 7.780640 8.868287 8.852738 7.736765 6.467222 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138036 5.137005 5.711915 6.258436 6.254051 33 H 3.394600 4.308536 4.738284 4.449516 3.558681 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234982 8.256505 9.528797 9.938566 9.113650 37 H 8.326341 9.154232 10.513601 11.135865 10.472990 38 H 10.034454 10.646290 12.028680 12.830233 12.335271 39 H 8.100615 8.172244 9.469098 10.584152 10.535688 40 H 5.845243 6.097175 7.445379 8.444292 8.269838 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197837 5.176410 5.237201 4.263606 45 H 3.443740 4.433332 5.668830 6.124741 5.451743 46 H 3.360042 3.611666 4.716544 5.485216 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716729 0.000000 33 H 2.932523 4.152789 0.000000 34 H 4.416178 5.389057 5.246792 0.000000 35 H 2.804369 7.004379 4.399139 3.488491 0.000000 36 H 7.763777 9.349395 8.016278 5.250118 5.199814 37 H 9.098925 9.416128 9.050807 5.696616 6.828913 38 H 10.984145 10.352285 10.832858 7.057462 8.936650 39 H 9.376962 8.350205 9.752572 4.963616 8.038001 40 H 7.066945 7.169706 7.724431 2.690507 5.584986 41 H 3.358331 5.064360 5.007894 3.154416 4.414022 42 H 3.376739 6.941918 5.223295 6.904350 5.947250 43 H 2.129389 6.932697 3.785520 6.532424 4.530593 44 H 2.972100 5.153432 2.541033 3.533786 2.451126 45 H 4.130979 4.682545 3.704989 2.395654 3.255615 46 H 4.353292 7.438526 6.392370 2.552607 3.054035 47 H 4.500944 8.579558 6.691695 3.836883 2.508507 48 H 3.199557 7.594917 5.775282 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175724 8.844697 10.138036 7.347791 5.422101 42 H 10.993772 12.213865 13.900899 11.566149 9.465807 43 H 9.610532 11.099379 13.062750 11.485296 9.182108 44 H 5.522506 6.719721 8.685234 7.982774 5.776855 45 H 4.826564 5.503564 7.206815 6.318150 4.271913 46 H 5.799916 6.801973 8.358388 6.287449 3.971016 47 H 5.429643 6.936457 8.818258 7.500055 5.133442 48 H 6.718185 8.072323 9.856944 7.990568 5.625213 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657836 6.246665 4.715719 0.000000 45 H 4.478372 7.181624 6.118492 1.767061 0.000000 46 H 3.371371 6.436871 6.187919 4.651680 4.332074 47 H 4.720074 6.816394 6.074733 4.766620 4.906488 48 H 3.315712 5.103960 4.705251 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630812244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232287429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000022 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000120 0.000005783 0.000002247 2 9 0.000002922 0.000004346 0.000002038 3 9 -0.000002819 -0.000002482 -0.000001298 4 8 -0.000001094 -0.000001356 -0.000000654 5 7 0.000004858 -0.000001166 0.000000027 6 7 0.000004758 -0.000003832 -0.000000918 7 7 0.000007350 -0.000003114 -0.000000328 8 7 -0.000001470 0.000001271 0.000000350 9 7 -0.000003675 -0.000007517 -0.000003363 10 6 0.000006321 -0.000004882 -0.000001060 11 6 0.000006522 -0.000000881 0.000000383 12 6 0.000003156 0.000000546 0.000000616 13 6 0.000000267 0.000000746 0.000000325 14 6 -0.000001154 0.000003217 0.000001120 15 6 -0.000004116 0.000003425 0.000000838 16 6 -0.000000938 0.000003229 0.000001137 17 6 -0.000000235 0.000004100 0.000001549 18 6 -0.000001085 0.000001743 0.000000568 19 6 -0.000003172 -0.000005996 -0.000002639 20 6 -0.000001651 -0.000000220 -0.000000282 21 6 -0.000000866 0.000000001 -0.000000135 22 6 -0.000001432 -0.000001849 -0.000000881 23 6 -0.000002703 -0.000004005 -0.000001913 24 6 -0.000003472 -0.000004255 -0.000002111 25 6 -0.000002960 -0.000002375 -0.000001261 26 6 0.000000185 0.000000837 0.000000335 27 6 -0.000001301 -0.000000892 -0.000000510 28 6 -0.000001381 -0.000000803 -0.000000439 29 6 -0.000000094 0.000001018 0.000000377 30 6 0.000001361 0.000002771 0.000001216 31 6 0.000001427 0.000002663 0.000001201 32 1 0.000006704 -0.000006798 -0.000001851 33 1 0.000006984 0.000000881 0.000001200 34 1 -0.000001351 -0.000001197 -0.000000625 35 1 -0.000000126 0.000004829 0.000001855 36 1 0.000000139 0.000004946 0.000001940 37 1 0.000000191 0.000001618 0.000000652 38 1 -0.000000768 -0.000001694 -0.000000736 39 1 -0.000004488 -0.000005916 -0.000002824 40 1 -0.000003559 -0.000002556 -0.000001413 41 1 -0.000002360 -0.000002306 -0.000001183 42 1 -0.000000214 0.000001036 0.000000370 43 1 0.000002440 0.000004193 0.000001920 44 1 0.000004125 0.000002385 0.000001413 45 1 0.000003187 0.000000075 0.000000423 46 1 -0.000005135 0.000001785 0.000000083 47 1 -0.000005082 0.000005110 0.000001380 48 1 -0.000004316 0.000003540 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007517 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000021 Search for a local minimum. Step number 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 DE= 3.59D-11 DEPred=-2.80D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-7.30093119D-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= 2.22221172D-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 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.484215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902630 8.103285 6.707131 2 9 0 -1.697540 11.031071 3.033327 3 9 0 2.321375 9.169083 -0.073999 4 8 0 1.177221 8.315195 4.492722 5 7 0 1.079586 11.286784 4.980639 6 7 0 2.365601 11.070320 5.324540 7 7 0 2.158108 13.025410 4.211695 8 7 0 -0.480596 7.326319 6.511783 9 7 0 3.577257 4.015157 12.028418 10 6 0 2.968208 12.140242 4.843158 11 6 0 0.976806 12.448671 4.315901 12 6 0 0.046933 10.313842 5.240965 13 6 0 0.063465 9.133602 4.239662 14 6 0 -1.258226 8.319398 4.395987 15 6 0 -1.262757 7.089748 3.487164 16 6 0 -1.428024 7.895490 5.824425 17 6 0 -2.170552 7.374866 8.072374 18 6 0 -0.877250 7.027811 7.795489 19 6 0 2.820835 4.525230 11.312939 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209550 6.270306 10.078508 22 6 0 0.686226 5.659436 10.933966 23 6 0 1.889846 5.153199 10.432467 24 6 0 2.181545 5.265148 9.070337 25 6 0 1.275834 5.875762 8.223205 26 6 0 0.192926 9.629564 2.812042 27 6 0 1.221438 9.171284 1.995196 28 6 0 1.317942 9.627580 0.693814 29 6 0 0.424520 10.533195 0.153494 30 6 0 -0.603792 11.000372 0.960246 31 6 0 -0.697579 10.542476 2.259120 32 1 0 4.028977 12.289546 4.958764 33 1 0 0.036828 12.824729 3.947835 34 1 0 0.991242 7.853605 5.328399 35 1 0 -2.085154 8.975307 4.125426 36 1 0 -2.727367 7.232277 8.982119 37 1 0 -1.127904 6.671748 10.482414 38 1 0 0.464213 5.577274 11.987854 39 1 0 3.110967 4.872890 8.683933 40 1 0 1.495139 5.957194 7.169205 41 1 0 1.937581 8.464196 2.381880 42 1 0 0.535076 10.864589 -0.868047 43 1 0 -1.328195 11.713695 0.596331 44 1 0 -0.907536 10.831550 5.209671 45 1 0 0.199277 9.921136 6.243410 46 1 0 -0.412461 6.452162 3.721733 47 1 0 -2.178388 6.518449 3.627669 48 1 0 -1.197892 7.387580 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849846 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646902 4.215455 4.784679 0.000000 5 N 5.382703 3.401447 5.619259 3.012961 0.000000 6 N 6.202348 4.664795 5.723713 3.113661 1.348688 7 N 7.487695 4.497995 5.767589 4.819464 2.185704 8 N 2.551095 5.225494 7.390490 2.793356 4.523699 9 N 9.328335 12.568142 13.213959 9.002068 10.430058 10 C 7.364656 5.125910 5.781403 4.238092 2.077062 11 C 6.296855 3.287356 5.642233 4.142108 1.342544 12 C 3.966879 2.903664 5.893420 2.414955 1.442483 13 C 3.993454 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789325 2.437371 3.822639 15 C 3.752949 3.991119 5.463655 2.909701 5.033106 16 C 1.731130 4.206510 7.104325 2.955822 4.301274 17 C 1.711847 6.243682 9.474177 4.990562 5.951918 18 C 2.538372 6.275121 8.760428 4.097130 5.467306 19 C 8.171536 11.458344 12.307608 7.973749 9.425953 20 C 3.975418 7.546991 9.488119 4.770624 6.242812 21 C 4.688142 8.632124 10.857343 6.107840 7.267406 22 C 6.059573 9.846669 11.669046 6.984537 8.201455 23 C 6.748997 10.107719 11.256082 6.766581 8.246200 24 C 6.283995 9.205360 9.943799 5.591602 7.362067 25 C 4.971912 7.896391 8.987921 4.458370 6.311252 26 C 5.204202 2.363694 3.615463 2.349699 2.869731 27 C 6.352234 3.613441 2.343382 2.640545 3.661739 28 C 7.503111 4.066477 1.344111 4.021673 4.602895 29 C 7.741095 3.611712 2.347469 4.931022 4.929335 30 C 6.834066 2.344119 3.602760 4.781272 4.367992 31 C 5.531429 1.355745 4.055088 3.669419 3.334514 32 H 8.284247 6.171229 6.162946 4.913774 3.115271 33 H 6.208556 2.657361 5.895596 4.683299 2.125866 34 H 4.138295 4.753230 5.717136 0.972631 3.451878 35 H 2.844977 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132987 10.547715 6.047578 6.851551 37 H 4.410409 8.649686 11.382973 6.625023 7.512729 38 H 6.752955 10.705168 12.721574 8.011342 9.059704 39 H 7.106796 9.642317 9.786834 5.758046 7.679774 40 H 4.915241 7.283056 7.966361 3.581173 5.776420 41 H 6.501207 4.497481 2.583701 2.248555 3.931502 42 H 8.765041 4.498112 2.587686 5.970729 5.889132 43 H 7.270199 2.557605 4.499306 5.745326 5.020142 44 H 3.696785 2.323874 6.411461 3.345485 2.051426 45 H 3.625114 3.890308 6.706604 2.569110 2.057796 46 H 4.223713 4.805386 5.409539 2.567568 5.213887 47 H 3.538265 4.576921 6.401256 3.903424 5.931436 48 H 4.648446 3.724797 4.678699 3.272048 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850560 6.688258 0.000000 9 N 9.807417 12.012486 7.606789 0.000000 10 C 1.318938 1.355924 6.152431 10.863513 0.000000 11 C 2.201354 1.318696 5.760591 11.720471 2.082982 12 C 2.440383 3.587346 3.289157 9.909902 3.468117 13 C 3.198073 4.419783 2.953778 9.960419 4.223935 14 C 4.643481 5.818234 2.463230 10.008117 5.715029 15 C 5.690861 6.889074 3.133059 10.287462 6.726610 16 C 4.972025 6.463538 1.301552 8.865629 6.189319 17 C 6.464029 8.097579 2.300816 7.744369 7.716444 18 C 5.741389 7.617622 1.376351 6.843714 7.045620 19 C 8.882926 11.095942 6.465033 1.159422 9.993408 20 C 6.221093 8.289316 2.455748 5.377765 7.516416 21 C 7.229920 9.255091 3.729632 4.819518 8.483112 22 C 7.972680 10.080324 4.867821 3.501363 9.181842 23 C 7.831321 10.037015 5.070820 2.586418 9.012325 24 C 6.911215 9.155797 4.228666 3.501534 8.108933 25 C 6.047586 8.245489 2.849233 4.820586 7.316595 26 C 3.620627 4.165661 4.409836 11.310034 4.258066 27 C 3.999998 4.543623 5.167239 11.523935 4.469543 28 C 4.962128 4.962521 6.509938 12.848231 5.123857 29 C 5.549416 5.068083 7.178518 13.908214 5.571885 30 C 5.279134 4.722371 6.658333 13.739681 5.397731 31 C 4.365604 4.258223 5.336281 12.502773 4.761104 32 H 2.094546 2.144705 6.883439 10.892639 1.077444 33 H 3.224353 2.147026 6.088848 12.467519 3.140560 34 H 3.498019 5.418134 1.960799 8.143182 4.745431 35 H 5.063219 5.866519 3.314885 10.914362 6.005700 36 H 7.351652 8.954618 3.340567 7.705718 8.582464 37 H 7.625987 9.512560 4.075952 5.620156 8.859106 38 H 8.842431 10.900121 5.825734 3.483232 10.019442 39 H 7.088669 9.347322 4.861777 3.484066 8.221091 40 H 5.504957 7.690648 2.492035 5.631934 6.768346 41 H 3.954028 4.919505 4.919191 10.748869 4.542400 42 H 6.460750 5.753883 8.246989 14.916046 6.337610 43 H 6.034404 5.190931 7.413505 14.629545 6.056118 44 H 3.283844 3.899634 3.763564 10.633527 4.107116 45 H 2.618760 4.195402 2.695798 8.930715 3.814723 46 H 5.622634 7.074989 2.924580 9.531939 6.711243 47 H 6.651822 7.841353 3.442856 10.486492 7.718123 48 H 5.879539 6.795513 4.132773 11.228133 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866900 3.896908 2.549992 1.529058 0.000000 16 C 5.365661 2.892119 2.503784 1.499654 2.477765 17 C 7.054109 4.644534 4.772176 3.903883 4.682898 18 C 6.703043 4.263532 4.238302 3.656494 4.325981 19 C 10.730327 8.835804 8.880959 8.881367 9.192129 20 C 7.544458 5.242673 5.249702 4.912690 5.438172 21 C 8.531546 6.310134 6.508849 6.131031 6.725068 22 C 9.485617 7.381223 7.567785 7.321302 7.829380 23 C 9.563992 7.548527 7.584860 7.508279 7.869330 24 C 8.698222 6.686551 6.541148 6.558202 6.809126 25 C 7.652424 5.486393 5.286963 5.200040 5.508928 26 C 3.289897 2.527690 1.516852 2.516200 3.004242 27 C 4.023280 3.635920 2.525856 3.555030 3.567910 28 C 4.603742 4.771058 3.793516 4.696175 4.572024 29 C 4.615160 5.106177 4.334281 5.072601 5.081101 30 C 3.981995 4.383984 3.832053 4.406838 4.702396 31 C 3.266113 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824330 3.702741 4.709142 5.898402 34 H 4.705316 2.636690 1.919508 2.479206 3.009009 35 H 4.634236 2.753525 2.157469 1.089601 2.153845 36 H 7.918665 5.584713 5.821914 4.936883 5.688579 37 H 8.707958 6.489829 6.815573 6.306847 7.009025 38 H 10.312018 8.254072 8.534784 8.253634 8.805211 39 H 9.001489 7.130659 6.869678 7.025293 7.144952 40 H 7.109802 4.979537 4.552085 4.566373 4.737731 41 H 4.532060 3.894882 2.722456 3.780314 3.654165 42 H 5.438544 6.153181 5.413634 6.115880 6.037342 43 H 4.437163 5.042141 4.676266 5.095443 5.453631 44 H 2.639062 1.086283 2.183297 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183949 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722686 10.257943 6.734672 27 C 4.828073 7.187823 6.530111 10.533956 7.362847 28 C 6.071542 8.466844 7.874734 11.876804 8.739050 29 C 6.522949 8.911684 8.507785 12.898495 9.517753 30 C 5.829226 8.135194 7.910534 12.682026 9.047036 31 C 4.500165 6.782133 6.560224 11.426204 7.714651 32 H 7.059459 8.501930 7.733300 10.105432 8.039397 33 H 5.474010 7.182295 7.017424 11.440155 8.010594 34 H 2.469948 4.213731 3.203081 7.088033 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718415 2.721980 4.570542 2.155825 38 H 6.851463 5.050179 4.634599 2.667579 3.396647 39 H 6.157543 5.876081 4.619404 2.667717 3.397234 40 H 3.756369 4.032716 2.677066 4.580232 2.144417 41 H 4.847869 7.102472 6.268463 9.800990 6.920227 42 H 7.580138 9.971445 9.579791 13.920798 10.586203 43 H 6.474691 8.684827 8.601671 13.554858 9.808984 44 H 3.044549 4.662504 4.599543 9.535214 5.743943 45 H 2.631901 3.929974 3.455313 7.854203 4.314589 46 H 2.745155 4.782294 4.140397 8.473115 5.014341 47 H 2.699078 4.526468 4.395808 9.382352 5.560917 48 H 3.427888 5.713593 5.374942 10.150533 6.475028 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015493 9.053779 8.999348 7.884731 6.674160 27 C 8.706510 9.618790 9.369061 8.138631 7.046383 28 C 10.083501 11.000270 10.732591 9.483815 8.412469 29 C 10.820359 11.833875 11.693965 10.504739 9.356102 30 C 10.279671 11.387046 11.407481 10.316223 9.085438 31 C 8.923701 10.050471 10.126336 9.084725 7.825784 32 H 8.967058 9.530759 9.244715 8.346269 7.705388 33 H 8.978102 10.028418 10.214524 9.380144 8.252398 34 H 5.149006 6.027420 5.843902 4.703087 3.517493 35 H 6.802507 8.064228 8.377822 7.511467 6.139643 36 H 2.909787 4.235110 5.267327 5.289120 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286217 9.086844 8.704994 7.418145 6.423315 42 H 11.894914 12.899767 12.734088 11.525454 10.396537 43 H 10.990611 12.148195 12.253386 11.212083 9.951464 44 H 6.708032 7.877715 8.206498 7.445266 6.197445 45 H 5.310713 6.356141 6.568063 5.796475 4.630725 46 H 6.362612 7.338381 7.212618 6.061801 4.842089 47 H 6.749164 7.894675 8.044856 7.085366 5.784777 48 H 7.780643 8.868290 8.852742 7.736768 6.467225 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138016 5.136981 5.711880 6.258395 6.254012 33 H 3.394624 4.308569 4.738319 4.449546 3.558702 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949921 4.039020 36 H 7.234981 8.256506 9.528798 9.938565 9.113646 37 H 8.326336 9.154231 10.513600 11.135860 10.472982 38 H 10.034450 10.646290 12.028681 12.830230 12.335265 39 H 8.100618 8.172252 9.469108 10.584160 10.535692 40 H 5.845249 6.097184 7.445389 8.444300 8.269844 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899037 4.197840 5.176414 5.237205 4.263611 45 H 3.443739 4.433329 5.668826 6.124739 5.451742 46 H 3.360047 3.611672 4.716552 5.485226 5.324343 47 H 3.995925 4.610999 5.522546 5.912969 5.448130 48 H 2.664143 3.038842 3.795241 4.214886 3.949859 31 32 33 34 35 31 C 0.000000 32 H 5.716701 0.000000 33 H 2.932540 4.152789 0.000000 34 H 4.416178 5.389067 5.246803 0.000000 35 H 2.804368 7.004373 4.399136 3.488492 0.000000 36 H 7.763773 9.349414 8.016253 5.250121 5.199813 37 H 9.098917 9.416145 9.050773 5.696616 6.828910 38 H 10.984137 10.352306 10.832828 7.057462 8.936648 39 H 9.376964 8.350234 9.752574 4.963618 8.038003 40 H 7.066949 7.169732 7.724437 2.690511 5.584988 41 H 3.358331 5.064344 5.007927 3.154418 4.414021 42 H 3.376739 6.941872 5.223325 6.904351 5.947249 43 H 2.129389 6.932656 3.785534 6.532424 4.530593 44 H 2.972104 5.153432 2.541027 3.533782 2.451125 45 H 4.130978 4.682550 3.704984 2.395650 3.255622 46 H 4.353298 7.438526 6.392386 2.552606 3.054035 47 H 4.500946 8.579554 6.691700 3.836883 2.508506 48 H 3.199562 7.594903 5.775299 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686113 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175727 8.844699 10.138040 7.347801 5.422111 42 H 10.993771 12.213860 13.900896 11.566158 9.465816 43 H 9.610527 11.099369 13.062740 11.485299 9.182113 44 H 5.522492 6.719697 8.685210 7.982762 5.776847 45 H 4.826566 5.503552 7.206800 6.318139 4.271907 46 H 5.799916 6.801976 8.358393 6.287454 3.971019 47 H 5.429647 6.936464 8.818267 7.500063 5.133447 48 H 6.718186 8.072325 9.856948 7.990572 5.625216 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246670 4.715723 0.000000 45 H 4.478368 7.181621 6.118492 1.767061 0.000000 46 H 3.371377 6.436880 6.187927 4.651677 4.332073 47 H 4.720076 6.816398 6.074736 4.766617 4.906492 48 H 3.315709 5.103966 4.705260 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633883566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235358675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000013 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000108 0.000005776 0.000002270 2 9 0.000002941 0.000004317 0.000002029 3 9 -0.000002811 -0.000002491 -0.000001293 4 8 -0.000001055 -0.000001373 -0.000000675 5 7 0.000004724 -0.000001365 0.000000132 6 7 0.000004528 -0.000003693 -0.000000878 7 7 0.000007628 -0.000003098 -0.000000395 8 7 -0.000001464 0.000001305 0.000000316 9 7 -0.000003691 -0.000007519 -0.000003392 10 6 0.000006335 -0.000004724 -0.000001103 11 6 0.000006570 -0.000001122 0.000000410 12 6 0.000003290 0.000000677 0.000000633 13 6 0.000000147 0.000000816 0.000000319 14 6 -0.000001123 0.000003226 0.000001076 15 6 -0.000004119 0.000003407 0.000000810 16 6 -0.000000891 0.000003236 0.000001160 17 6 -0.000000229 0.000004117 0.000001588 18 6 -0.000001107 0.000001740 0.000000534 19 6 -0.000003071 -0.000006052 -0.000002534 20 6 -0.000001635 -0.000000230 -0.000000294 21 6 -0.000000860 0.000000000 -0.000000139 22 6 -0.000001504 -0.000001839 -0.000000840 23 6 -0.000002745 -0.000003986 -0.000001933 24 6 -0.000003439 -0.000004241 -0.000002179 25 6 -0.000003015 -0.000002339 -0.000001277 26 6 0.000000132 0.000000844 0.000000348 27 6 -0.000001353 -0.000000867 -0.000000450 28 6 -0.000001374 -0.000000767 -0.000000536 29 6 -0.000000111 0.000001003 0.000000403 30 6 0.000001329 0.000002753 0.000001284 31 6 0.000001494 0.000002617 0.000001180 32 1 0.000006670 -0.000006802 -0.000001827 33 1 0.000006936 0.000000918 0.000001137 34 1 -0.000001356 -0.000001216 -0.000000613 35 1 -0.000000108 0.000004815 0.000001861 36 1 0.000000135 0.000004942 0.000001922 37 1 0.000000188 0.000001600 0.000000648 38 1 -0.000000761 -0.000001713 -0.000000742 39 1 -0.000004469 -0.000005920 -0.000002816 40 1 -0.000003555 -0.000002549 -0.000001407 41 1 -0.000002325 -0.000002327 -0.000001168 42 1 -0.000000213 0.000001028 0.000000368 43 1 0.000002442 0.000004187 0.000001906 44 1 0.000004161 0.000002392 0.000001433 45 1 0.000003165 0.000000072 0.000000381 46 1 -0.000005136 0.000001787 0.000000082 47 1 -0.000005084 0.000005116 0.000001387 48 1 -0.000004319 0.000003542 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007628 RMS 0.000002833 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 0.000000044 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= 2.18D-11 DEPred=-3.48D-12 R=-6.26D+00 Trust test=-6.26D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.10819888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 -0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 D12 -3.07198 0.00000 0.00000 0.00000 0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 0.00000 0.00000 0.08215 D14 -1.34686 -0.00000 0.00000 -0.00004 -0.00004 -1.34690 D15 2.79772 -0.00000 0.00000 -0.00004 -0.00004 2.79768 D16 0.75078 -0.00000 0.00000 -0.00004 -0.00004 0.75074 D17 1.70849 -0.00000 0.00000 -0.00004 -0.00004 1.70845 D18 -0.43012 -0.00000 0.00000 -0.00004 -0.00004 -0.43016 D19 -2.47705 -0.00000 0.00000 -0.00004 -0.00004 -2.47710 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D26 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13867 0.00000 0.00000 0.00000 0.00000 -3.13866 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D29 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0.00000 -0.00000 -0.00000 0.00214 D84 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13682 D85 0.00444 0.00000 0.00000 0.00000 0.00000 0.00444 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12365 -0.00000 0.00000 -0.00000 -0.00000 -3.12365 D88 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D89 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D90 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D91 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D92 -3.13566 -0.00000 0.00000 -0.00000 -0.00000 -3.13567 D93 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.155982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902628 8.103298 6.707142 2 9 0 -1.697557 11.031066 3.033305 3 9 0 2.321376 9.169064 -0.073991 4 8 0 1.177218 8.315224 4.492736 5 7 0 1.079582 11.286798 4.980645 6 7 0 2.365580 11.070343 5.324613 7 7 0 2.158144 13.025392 4.211685 8 7 0 -0.480595 7.326331 6.511788 9 7 0 3.577264 4.015128 12.028394 10 6 0 2.968213 12.140245 4.843220 11 6 0 0.976836 12.448661 4.315858 12 6 0 0.046914 10.313868 5.240958 13 6 0 0.063457 9.133620 4.239666 14 6 0 -1.258229 8.319409 4.395994 15 6 0 -1.262755 7.089756 3.487174 16 6 0 -1.428024 7.895503 5.824432 17 6 0 -2.170548 7.374875 8.072382 18 6 0 -0.877247 7.027820 7.795494 19 6 0 2.820841 4.525208 11.312920 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209548 6.270289 10.078505 22 6 0 0.686229 5.659411 10.933958 23 6 0 1.889852 5.153186 10.432454 24 6 0 2.181553 5.265154 9.070327 25 6 0 1.275842 5.875775 8.223201 26 6 0 0.192919 9.629568 2.812041 27 6 0 1.221434 9.171284 1.995203 28 6 0 1.317938 9.627564 0.693815 29 6 0 0.424512 10.533166 0.153481 30 6 0 -0.603805 11.000347 0.960226 31 6 0 -0.697592 10.542467 2.259105 32 1 0 4.028977 12.289550 4.958870 33 1 0 0.036876 12.824707 3.947736 34 1 0 0.991237 7.853633 5.328413 35 1 0 -2.085161 8.975313 4.125431 36 1 0 -2.727361 7.232284 8.982128 37 1 0 -1.127905 6.671720 10.482414 38 1 0 0.464213 5.577234 11.987844 39 1 0 3.110978 4.872906 8.683920 40 1 0 1.495149 5.957222 7.169202 41 1 0 1.937581 8.464205 2.381896 42 1 0 0.535067 10.864549 -0.868064 43 1 0 -1.328212 11.713661 0.596300 44 1 0 -0.907550 10.831583 5.209643 45 1 0 0.199238 9.921170 6.243409 46 1 0 -0.412451 6.452179 3.721741 47 1 0 -2.178379 6.518450 3.627687 48 1 0 -1.197898 7.387585 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849856 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646897 4.215456 4.784678 0.000000 5 N 5.382700 3.401475 5.619270 3.012945 0.000000 6 N 6.202320 4.664839 5.723788 3.113664 1.348688 7 N 7.487706 4.498038 5.767575 4.819428 2.185705 8 N 2.551095 5.225504 7.390479 2.793353 4.523698 9 N 9.328336 12.568164 13.213934 9.002066 10.430071 10 C 7.364641 5.125961 5.781460 4.238076 2.077062 11 C 6.296877 3.287384 5.642190 4.142069 1.342544 12 C 3.966878 2.903667 5.893423 2.414954 1.442483 13 C 3.993453 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789322 2.437372 3.822640 15 C 3.752952 3.991112 5.463645 2.909707 5.033106 16 C 1.731130 4.206518 7.104320 2.955820 4.301273 17 C 1.711847 6.243697 9.474170 4.990557 5.951917 18 C 2.538372 6.275136 8.760417 4.097126 5.467307 19 C 8.171537 11.458365 12.307584 7.973746 9.425964 20 C 3.975418 7.547008 9.488104 4.770620 6.242816 21 C 4.688143 8.632150 10.857332 6.107839 7.267420 22 C 6.059574 9.846696 11.669032 6.984536 8.201472 23 C 6.748998 10.107739 11.256060 6.766578 8.246209 24 C 6.283995 9.205371 9.943772 5.591596 7.362067 25 C 4.971911 7.896400 8.987897 4.458363 6.311248 26 C 5.204203 2.363694 3.615463 2.349699 2.869743 27 C 6.352233 3.613440 2.343382 2.640543 3.661746 28 C 7.503111 4.066477 1.344111 4.021672 4.602910 29 C 7.741098 3.611711 2.347469 4.931021 4.929360 30 C 6.834071 2.344118 3.602760 4.781272 4.368022 31 C 5.531435 1.355745 4.055088 3.669419 3.334540 32 H 8.284221 6.171286 6.163037 4.913764 3.115271 33 H 6.208601 2.657365 5.895502 4.683252 2.125865 34 H 4.138287 4.753232 5.717132 0.972631 3.451865 35 H 2.844978 2.359893 6.090176 3.348694 4.011228 36 H 2.442323 7.133003 10.547708 6.047573 6.851552 37 H 4.410412 8.649718 11.382968 6.625024 7.512750 38 H 6.752956 10.705199 12.721563 8.011342 9.059726 39 H 7.106795 9.642323 9.786800 5.758038 7.679767 40 H 4.915239 7.283056 7.966331 3.581162 5.776405 41 H 6.501202 4.497481 2.583700 2.248553 3.931499 42 H 8.765044 4.498112 2.587686 5.970728 5.889158 43 H 7.270207 2.557605 4.499306 5.745326 5.020176 44 H 3.696807 2.323866 6.411452 3.345486 2.051427 45 H 3.625091 3.890304 6.706614 2.569117 2.057794 46 H 4.223718 4.805377 5.409516 2.567571 5.213880 47 H 3.538266 4.576919 6.401248 3.903427 5.931437 48 H 4.648446 3.724783 4.678696 3.272060 5.180199 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850538 6.688251 0.000000 9 N 9.807391 12.012481 7.606789 0.000000 10 C 1.318938 1.355924 6.152411 10.863481 0.000000 11 C 2.201353 1.318696 5.760596 11.720491 2.082982 12 C 2.440382 3.587346 3.289172 9.909934 3.468117 13 C 3.198090 4.419772 2.953781 9.960426 4.223942 14 C 4.643487 5.818235 2.463230 10.008115 5.715034 15 C 5.690876 6.889067 3.133054 10.287446 6.726618 16 C 4.972008 6.463537 1.301552 8.865628 6.189307 17 C 6.463991 8.097586 2.300816 7.744371 7.716418 18 C 5.741356 7.617621 1.376351 6.843714 7.045593 19 C 8.882898 11.095938 6.465033 1.159422 9.993375 20 C 6.221059 8.289313 2.455748 5.377766 7.516385 21 C 7.229889 9.255104 3.729634 4.819519 8.483087 22 C 7.972650 10.080335 4.867822 3.501363 9.181816 23 C 7.831291 10.037010 5.070819 2.586418 9.012292 24 C 6.911183 9.155775 4.228665 3.501534 8.108893 25 C 6.047551 8.245467 2.849231 4.820586 7.316555 26 C 3.620679 4.165661 4.409835 11.310036 4.258104 27 C 4.000059 4.543607 5.167233 11.523924 4.469583 28 C 4.962203 4.962518 6.509931 12.848217 5.123918 29 C 5.549497 5.068105 7.178514 13.908207 5.571962 30 C 5.279207 4.722410 6.658334 13.739686 5.397807 31 C 4.365664 4.258252 5.336284 12.502782 4.761163 32 H 2.094545 2.144705 6.883410 10.892579 1.077444 33 H 3.224353 2.147027 6.088865 12.467561 3.140560 34 H 3.498008 5.418103 1.960794 8.143181 4.745408 35 H 5.063229 5.866534 3.314886 10.914363 6.005715 36 H 7.351610 8.954629 3.340567 7.705721 8.582436 37 H 7.625958 9.512587 4.075954 5.620156 8.859090 38 H 8.842403 10.900142 5.825735 3.483233 10.019421 39 H 7.088638 9.347289 4.861774 3.484066 8.221045 40 H 5.504922 7.690610 2.492030 5.631934 6.768300 41 H 3.954077 4.919471 4.919180 10.748850 4.542421 42 H 6.460835 5.753910 8.246985 14.916037 6.337694 43 H 6.034476 5.190985 7.413509 14.629555 6.056201 44 H 3.283840 3.899640 3.763597 10.633578 4.107116 45 H 2.618745 4.195403 2.695809 8.930758 3.814715 46 H 5.622642 7.074965 2.924576 9.531921 6.711237 47 H 6.651832 7.841351 3.442845 10.486464 7.718129 48 H 5.879573 6.795509 4.132770 11.228120 6.760854 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439413 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866885 3.896908 2.549992 1.529058 0.000000 16 C 5.365668 2.892123 2.503784 1.499654 2.477765 17 C 7.054133 4.644543 4.772177 3.903883 4.682896 18 C 6.703059 4.263548 4.238305 3.656494 4.325976 19 C 10.730347 8.835835 8.880966 8.881365 9.192114 20 C 7.544475 5.242695 5.249706 4.912690 5.438162 21 C 8.531582 6.310164 6.508859 6.131033 6.725058 22 C 9.485652 7.381256 7.567794 7.321303 7.829368 23 C 9.564011 7.548556 7.584867 7.508278 7.869317 24 C 8.698223 6.686573 6.541150 6.558198 6.809113 25 C 7.652421 5.486411 5.286963 5.200036 5.508917 26 C 3.289874 2.527691 1.516852 2.516199 3.004237 27 C 4.023241 3.635921 2.525855 3.555028 3.567903 28 C 4.603708 4.771061 3.793516 4.696173 4.572013 29 C 4.615144 5.106181 4.334281 5.072598 5.081088 30 C 3.981998 4.383988 3.832053 4.406836 4.702383 31 C 3.266116 3.081882 2.546894 3.134102 3.707935 32 H 3.123194 4.454179 5.118838 6.635767 7.563476 33 H 1.077242 2.824330 3.702710 4.709135 5.898375 34 H 4.705290 2.636694 1.919509 2.479204 3.009011 35 H 4.634246 2.753521 2.157468 1.089601 2.153845 36 H 7.918695 5.584722 5.821915 4.936883 5.688576 37 H 8.708008 6.489862 6.815585 6.306852 7.009017 38 H 10.312063 8.254109 8.534796 8.253636 8.805198 39 H 9.001477 7.130676 6.869677 7.025287 7.144937 40 H 7.109781 4.979545 4.552079 4.566366 4.737720 41 H 4.532011 3.894882 2.722456 3.780312 3.654162 42 H 5.438531 6.153185 5.413634 6.115877 6.037327 43 H 4.437181 5.042146 4.676267 5.095441 5.453617 44 H 2.639072 1.086283 2.183298 2.663836 4.134530 45 H 3.272357 1.087347 2.157234 2.846540 4.213212 46 H 6.183922 4.175127 2.772158 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818465 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014989 2.496361 3.708416 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753458 2.446515 2.417699 25 C 4.140565 3.761336 2.479098 3.709100 1.398295 26 C 3.835224 6.191996 5.722688 10.257945 6.734674 27 C 4.828069 7.187819 6.530105 10.533945 7.362839 28 C 6.071539 8.466841 7.874728 11.876791 8.739042 29 C 6.522947 8.911685 8.507783 12.898490 9.517750 30 C 5.829228 8.135201 7.910539 12.682031 9.047040 31 C 4.500168 6.782141 6.560230 11.426213 7.714659 32 H 7.059441 8.501888 7.733257 10.105373 8.039346 33 H 5.474028 7.182346 7.017462 11.440197 8.010634 34 H 2.469943 4.213723 3.203074 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598743 2.934318 37 H 4.825403 2.718416 2.721981 4.570542 2.155825 38 H 6.851465 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876082 4.619404 2.667717 3.397234 40 H 3.756365 4.032717 2.677065 4.580232 2.144417 41 H 4.847863 7.102464 6.268452 9.800971 6.920213 42 H 7.580136 9.971447 9.579788 13.920790 10.586199 43 H 6.474694 8.684837 8.601678 13.554868 9.808993 44 H 3.044573 4.662539 4.599582 9.535264 5.743987 45 H 2.631891 3.929968 3.455323 7.854244 4.314614 46 H 2.745157 4.782295 4.140393 8.473098 5.014332 47 H 2.699074 4.526460 4.395795 9.382325 5.560898 48 H 3.427887 5.713591 5.374938 10.150521 6.475021 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015500 9.053786 8.999349 7.884727 6.674154 27 C 8.706507 9.618786 9.369051 8.138615 7.046368 28 C 10.083498 11.000264 10.732579 9.483797 8.412452 29 C 10.820363 11.833877 11.693960 10.504726 9.356090 30 C 10.279684 11.387058 11.407486 10.316219 9.085434 31 C 8.923716 10.050486 10.126345 9.084726 7.825784 32 H 8.967010 9.530707 9.244657 8.346208 7.705330 33 H 8.978166 10.028481 10.214565 9.380161 8.252412 34 H 5.149004 6.027418 5.843899 4.703083 3.517487 35 H 6.802512 8.064232 8.377823 7.511466 6.139641 36 H 2.909788 4.235111 5.267329 5.289123 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286207 9.086831 8.704976 7.418123 6.423294 42 H 11.894917 12.899768 12.734081 11.525439 10.396523 43 H 10.990629 12.148213 12.253396 11.212083 9.951463 44 H 6.708087 7.877770 8.206547 7.445305 6.197480 45 H 5.310744 6.356177 6.568101 5.796509 4.630752 46 H 6.362602 7.338368 7.212604 6.061786 4.842077 47 H 6.749143 7.894651 8.044831 7.085343 5.784757 48 H 7.780635 8.868281 8.852731 7.736757 6.467216 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138066 5.137042 5.711969 6.258499 6.254108 33 H 3.394564 4.308488 4.738232 4.449470 3.558648 34 H 3.181728 3.591586 4.973235 5.854998 5.614894 35 H 2.709740 3.938255 4.876731 4.949924 4.039022 36 H 7.234983 8.256502 9.528796 9.938567 9.113654 37 H 8.326348 9.154233 10.513603 11.135871 10.473001 38 H 10.034459 10.646288 12.028679 12.830237 12.335281 39 H 8.100610 8.172232 9.469084 10.584141 10.535682 40 H 5.845236 6.097162 7.445365 8.444280 8.269831 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197832 5.176404 5.237195 4.263600 45 H 3.443742 4.433336 5.668835 6.124745 5.451745 46 H 3.360035 3.611655 4.716531 5.485202 5.324323 47 H 3.995922 4.610994 5.522539 5.912960 5.448122 48 H 2.664140 3.038842 3.795234 4.214872 3.949842 31 32 33 34 35 31 C 0.000000 32 H 5.716772 0.000000 33 H 2.932497 4.152789 0.000000 34 H 4.416178 5.389043 5.246776 0.000000 35 H 2.804370 7.004389 4.399143 3.488490 0.000000 36 H 7.763782 9.349366 8.016315 5.250113 5.199815 37 H 9.098938 9.416102 9.050856 5.696614 6.828918 38 H 10.984156 10.352256 10.832905 7.057462 8.936654 39 H 9.376960 8.350170 9.752574 4.963614 8.037999 40 H 7.066940 7.169674 7.724426 2.690502 5.584983 41 H 3.358331 5.064385 5.007845 3.154414 4.414023 42 H 3.376739 6.941988 5.223250 6.904349 5.947251 43 H 2.129389 6.932758 3.785500 6.532424 4.530595 44 H 2.972095 5.153431 2.541042 3.533792 2.451127 45 H 4.130980 4.682538 3.704998 2.395661 3.255604 46 H 4.353283 7.438527 6.392346 2.552608 3.054035 47 H 4.500940 8.579564 6.691687 3.836880 2.508508 48 H 3.199549 7.594939 5.775257 3.652358 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263482 0.000000 38 H 4.686114 2.449297 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465972 0.000000 41 H 8.175718 8.844693 10.138029 7.347775 5.422085 42 H 10.993773 12.213871 13.900902 11.566136 9.465794 43 H 9.610539 11.099394 13.062763 11.485292 9.182102 44 H 5.522527 6.719757 8.685270 7.982794 5.776870 45 H 4.826559 5.503581 7.206838 6.318172 4.271926 46 H 5.799917 6.801968 8.358380 6.287438 3.971008 47 H 5.429639 6.936445 8.818242 7.500040 5.133431 48 H 6.718183 8.072320 9.856938 7.990560 5.625207 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246659 4.715713 0.000000 45 H 4.478377 7.181629 6.118494 1.767061 0.000000 46 H 3.371363 6.436856 6.187908 4.651684 4.332075 47 H 4.720073 6.816388 6.074727 4.766625 4.906482 48 H 3.315717 5.103951 4.705239 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389036 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6625829182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6227304479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000034 0.000004 -0.000003 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1992 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000115 0.000005794 0.000002236 2 9 0.000002910 0.000004394 0.000002030 3 9 -0.000002795 -0.000002483 -0.000001323 4 8 -0.000001177 -0.000001330 -0.000000596 5 7 0.000004965 -0.000001261 -0.000000004 6 7 0.000004852 -0.000003809 -0.000000934 7 7 0.000007404 -0.000003180 -0.000000226 8 7 -0.000001557 0.000001285 0.000000361 9 7 -0.000003717 -0.000007477 -0.000003390 10 6 0.000006297 -0.000004916 -0.000001106 11 6 0.000006452 -0.000000697 0.000000427 12 6 0.000003064 0.000000419 0.000000559 13 6 0.000000463 0.000000749 0.000000336 14 6 -0.000001212 0.000003227 0.000001181 15 6 -0.000004116 0.000003468 0.000000911 16 6 -0.000000891 0.000003120 0.000001114 17 6 -0.000000283 0.000004061 0.000001534 18 6 -0.000001076 0.000001767 0.000000529 19 6 -0.000003176 -0.000006008 -0.000002656 20 6 -0.000001638 -0.000000222 -0.000000243 21 6 -0.000000857 -0.000000023 -0.000000123 22 6 -0.000001343 -0.000001865 -0.000000931 23 6 -0.000002757 -0.000003974 -0.000001898 24 6 -0.000003512 -0.000004265 -0.000002064 25 6 -0.000002891 -0.000002399 -0.000001267 26 6 0.000000138 0.000000907 0.000000362 27 6 -0.000001211 -0.000000927 -0.000000579 28 6 -0.000001459 -0.000000781 -0.000000355 29 6 -0.000000060 0.000001033 0.000000328 30 6 0.000001440 0.000002743 0.000001158 31 6 0.000001404 0.000002666 0.000001226 32 1 0.000006677 -0.000006782 -0.000001875 33 1 0.000006927 0.000000857 0.000001193 34 1 -0.000001324 -0.000001172 -0.000000655 35 1 -0.000000162 0.000004835 0.000001854 36 1 0.000000160 0.000004960 0.000001957 37 1 0.000000180 0.000001646 0.000000667 38 1 -0.000000770 -0.000001686 -0.000000728 39 1 -0.000004481 -0.000005913 -0.000002830 40 1 -0.000003556 -0.000002560 -0.000001396 41 1 -0.000002374 -0.000002289 -0.000001196 42 1 -0.000000225 0.000001032 0.000000394 43 1 0.000002420 0.000004199 0.000001932 44 1 0.000004067 0.000002348 0.000001375 45 1 0.000003218 0.000000112 0.000000432 46 1 -0.000005144 0.000001779 0.000000081 47 1 -0.000005077 0.000005090 0.000001359 48 1 -0.000004313 0.000003529 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007477 RMS 0.000002833 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 0.000000054 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= 7.32D-11 DEPred=-2.16D-11 R=-3.40D+00 Trust test=-3.40D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.13448986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221165D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.967162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902631 8.103282 6.707128 2 9 0 -1.697537 11.031072 3.033331 3 9 0 2.321375 9.169088 -0.074001 4 8 0 1.177221 8.315190 4.492719 5 7 0 1.079587 11.286780 4.980640 6 7 0 2.365605 11.070315 5.324530 7 7 0 2.158102 13.025412 4.211699 8 7 0 -0.480596 7.326316 6.511781 9 7 0 3.577257 4.015163 12.028423 10 6 0 2.968208 12.140240 4.843151 11 6 0 0.976801 12.448672 4.315909 12 6 0 0.046936 10.313836 5.240966 13 6 0 0.063466 9.133598 4.239661 14 6 0 -1.258226 8.319395 4.395985 15 6 0 -1.262758 7.089746 3.487161 16 6 0 -1.428025 7.895486 5.824422 17 6 0 -2.170553 7.374864 8.072372 18 6 0 -0.877251 7.027809 7.795487 19 6 0 2.820834 4.525234 11.312943 20 6 0 0.069063 6.385241 8.712451 21 6 0 -0.209549 6.270311 10.078508 22 6 0 0.686227 5.659443 10.933968 23 6 0 1.889845 5.153202 10.432469 24 6 0 2.181543 5.265146 9.070338 25 6 0 1.275833 5.875758 8.223205 26 6 0 0.192927 9.629564 2.812042 27 6 0 1.221438 9.171284 1.995195 28 6 0 1.317942 9.627584 0.693814 29 6 0 0.424522 10.533200 0.153496 30 6 0 -0.603790 11.000376 0.960250 31 6 0 -0.697577 10.542478 2.259122 32 1 0 4.028977 12.289544 4.958751 33 1 0 0.036821 12.824732 3.947852 34 1 0 0.991243 7.853599 5.328396 35 1 0 -2.085153 8.975305 4.125424 36 1 0 -2.727368 7.232276 8.982117 37 1 0 -1.127902 6.671756 10.482414 38 1 0 0.464214 5.577285 11.987856 39 1 0 3.110964 4.872886 8.683936 40 1 0 1.495137 5.957187 7.169205 41 1 0 1.937581 8.464195 2.381876 42 1 0 0.535077 10.864597 -0.868045 43 1 0 -1.328193 11.713702 0.596336 44 1 0 -0.907534 10.831543 5.209676 45 1 0 0.199283 9.921129 6.243410 46 1 0 -0.412463 6.452158 3.721731 47 1 0 -2.178390 6.518449 3.627665 48 1 0 -1.197891 7.387579 2.442192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849844 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646903 4.215455 4.784680 0.000000 5 N 5.382702 3.401443 5.619257 3.012963 0.000000 6 N 6.202352 4.664789 5.723702 3.113660 1.348688 7 N 7.487693 4.497989 5.767592 4.819470 2.185704 8 N 2.551095 5.225493 7.390493 2.793357 4.523698 9 N 9.328335 12.568139 13.213965 9.002069 10.430054 10 C 7.364658 5.125903 5.781395 4.238095 2.077062 11 C 6.296851 3.287352 5.642239 4.142114 1.342544 12 C 3.966879 2.903664 5.893420 2.414955 1.442483 13 C 3.993455 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789326 2.437371 3.822638 15 C 3.752949 3.991120 5.463657 2.909701 5.033106 16 C 1.731130 4.206510 7.104327 2.955823 4.301274 17 C 1.711847 6.243679 9.474178 4.990563 5.951917 18 C 2.538372 6.275118 8.760430 4.097131 5.467304 19 C 8.171536 11.458341 12.307613 7.973749 9.425949 20 C 3.975418 7.546988 9.488122 4.770625 6.242809 21 C 4.688142 8.632119 10.857345 6.107839 7.267400 22 C 6.059572 9.846664 11.669049 6.984537 8.201449 23 C 6.748997 10.107715 11.256086 6.766582 8.246196 24 C 6.283995 9.205358 9.943805 5.591603 7.362066 25 C 4.971912 7.896390 8.987926 4.458372 6.311252 26 C 5.204202 2.363694 3.615463 2.349700 2.869730 27 C 6.352235 3.613441 2.343382 2.640545 3.661738 28 C 7.503112 4.066477 1.344111 4.021674 4.602893 29 C 7.741095 3.611712 2.347469 4.931023 4.929332 30 C 6.834065 2.344119 3.602760 4.781273 4.367988 31 C 5.531428 1.355745 4.055088 3.669419 3.334510 32 H 8.284250 6.171220 6.162933 4.913775 3.115271 33 H 6.208548 2.657360 5.895610 4.683306 2.125866 34 H 4.138296 4.753230 5.717138 0.972631 3.451879 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132984 10.547717 6.047579 6.851550 37 H 4.410409 8.649679 11.382973 6.625021 7.512721 38 H 6.752954 10.705161 12.721576 8.011341 9.059697 39 H 7.106796 9.642317 9.786841 5.758048 7.679774 40 H 4.915241 7.283057 7.966368 3.581176 5.776423 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765041 4.498112 2.587686 5.970730 5.889129 43 H 7.270197 2.557605 4.499306 5.745327 5.020137 44 H 3.696781 2.323875 6.411462 3.345484 2.051426 45 H 3.625117 3.890309 6.706603 2.569109 2.057797 46 H 4.223712 4.805388 5.409543 2.567568 5.213889 47 H 3.538265 4.576922 6.401258 3.903424 5.931436 48 H 4.648446 3.724800 4.678700 3.272046 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850562 6.688258 0.000000 9 N 9.807418 12.012483 7.606790 0.000000 10 C 1.318938 1.355924 6.152434 10.863515 0.000000 11 C 2.201354 1.318696 5.760589 11.720466 2.082982 12 C 2.440383 3.587346 3.289155 9.909896 3.468117 13 C 3.198070 4.419784 2.953778 9.960418 4.223934 14 C 4.643480 5.818234 2.463231 10.008117 5.715029 15 C 5.690859 6.889076 3.133060 10.287467 6.726609 16 C 4.972027 6.463537 1.301552 8.865629 6.189321 17 C 6.464033 8.097576 2.300816 7.744369 7.716446 18 C 5.741393 7.617620 1.376351 6.843714 7.045622 19 C 8.882927 11.095940 6.465034 1.159422 9.993410 20 C 6.221096 8.289314 2.455748 5.377766 7.516418 21 C 7.229921 9.255085 3.729632 4.819519 8.483111 22 C 7.972680 10.080318 4.867821 3.501363 9.181842 23 C 7.831322 10.037012 5.070820 2.586418 9.012327 24 C 6.911219 9.155798 4.228667 3.501534 8.108938 25 C 6.047590 8.245491 2.849234 4.820586 7.316600 26 C 3.620620 4.165662 4.409836 11.310034 4.258061 27 C 3.999989 4.543625 5.167241 11.523938 4.469537 28 C 4.962117 4.962522 6.509940 12.848235 5.123848 29 C 5.549405 5.068080 7.178519 13.908215 5.571874 30 C 5.279123 4.722366 6.658333 13.739681 5.397720 31 C 4.365596 4.258219 5.336280 12.502772 4.761096 32 H 2.094546 2.144705 6.883443 10.892644 1.077444 33 H 3.224353 2.147027 6.088844 12.467510 3.140560 34 H 3.498020 5.418138 1.960800 8.143183 4.745434 35 H 5.063217 5.866517 3.314885 10.914362 6.005698 36 H 7.351656 8.954615 3.340567 7.705718 8.582467 37 H 7.625987 9.512551 4.075951 5.620156 8.859104 38 H 8.842430 10.900113 5.825734 3.483232 10.019440 39 H 7.088674 9.347327 4.861778 3.484066 8.221097 40 H 5.504963 7.690654 2.492036 5.631934 6.768353 41 H 3.954021 4.919510 4.919193 10.748874 4.542398 42 H 6.460738 5.753880 8.246991 14.916048 6.337598 43 H 6.034393 5.190923 7.413505 14.629544 6.056107 44 H 3.283845 3.899633 3.763558 10.633518 4.107116 45 H 2.618762 4.195401 2.695795 8.930707 3.814724 46 H 5.622633 7.074994 2.924581 9.531944 6.711244 47 H 6.651821 7.841353 3.442859 10.486499 7.718122 48 H 5.879534 6.795514 4.132774 11.228137 6.760827 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439434 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866902 3.896907 2.549992 1.529058 0.000000 16 C 5.365659 2.892118 2.503784 1.499654 2.477765 17 C 7.054104 4.644532 4.772176 3.903883 4.682899 18 C 6.703039 4.263528 4.238301 3.656494 4.325983 19 C 10.730322 8.835798 8.880958 8.881367 9.192133 20 C 7.544453 5.242668 5.249700 4.912691 5.438174 21 C 8.531537 6.310127 6.508847 6.131030 6.725071 22 C 9.485608 7.381215 7.567782 7.321302 7.829383 23 C 9.563986 7.548521 7.584859 7.508280 7.869334 24 C 8.698221 6.686547 6.541148 6.558203 6.809130 25 C 7.652423 5.486390 5.286963 5.200041 5.508931 26 C 3.289901 2.527690 1.516852 2.516200 3.004244 27 C 4.023287 3.635919 2.525856 3.555030 3.567912 28 C 4.603748 4.771057 3.793516 4.696176 4.572026 29 C 4.615163 5.106177 4.334281 5.072602 5.081104 30 C 3.981995 4.383984 3.832053 4.406839 4.702398 31 C 3.266113 3.081878 2.546893 3.134104 3.707946 32 H 3.123195 4.454180 5.118824 6.635759 7.563461 33 H 1.077242 2.824330 3.702746 4.709143 5.898406 34 H 4.705320 2.636688 1.919508 2.479206 3.009010 35 H 4.634234 2.753525 2.157469 1.089601 2.153845 36 H 7.918659 5.584710 5.821913 4.936883 5.688580 37 H 8.707945 6.489820 6.815569 6.306846 7.009027 38 H 10.312006 8.254064 8.534781 8.253634 8.805214 39 H 9.001491 7.130656 6.869679 7.025295 7.144955 40 H 7.109806 4.979536 4.552087 4.566375 4.737734 41 H 4.532068 3.894882 2.722456 3.780315 3.654166 42 H 5.438547 6.153180 5.413634 6.115881 6.037345 43 H 4.437161 5.042141 4.676266 5.095444 5.453633 44 H 2.639061 1.086283 2.183297 2.663825 4.134524 45 H 3.272349 1.087347 2.157234 2.846552 4.213217 46 H 6.183953 4.175126 2.772162 2.157894 1.088367 47 H 6.752515 4.686126 3.498495 2.163429 1.088348 48 H 5.818485 4.236238 2.805442 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305749 5.195447 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761335 2.479099 3.709100 1.398295 26 C 3.835225 6.191994 5.722686 10.257943 6.734672 27 C 4.828074 7.187824 6.530113 10.533958 7.362849 28 C 6.071543 8.466845 7.874736 11.876807 8.739052 29 C 6.522950 8.911683 8.507785 12.898497 9.517754 30 C 5.829227 8.135193 7.910534 12.682026 9.047035 31 C 4.500165 6.782132 6.560223 11.426203 7.714650 32 H 7.059462 8.501935 7.733304 10.105437 8.039402 33 H 5.474007 7.182286 7.017416 11.440146 8.010586 34 H 2.469950 4.213733 3.203082 7.088033 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718415 2.721980 4.570542 2.155825 38 H 6.851463 5.050179 4.634599 2.667579 3.396647 39 H 6.157544 5.876081 4.619404 2.667717 3.397234 40 H 3.756370 4.032716 2.677066 4.580232 2.144417 41 H 4.847871 7.102474 6.268465 9.800994 6.920230 42 H 7.580139 9.971445 9.579791 13.920800 10.586204 43 H 6.474691 8.684826 8.601669 13.554857 9.808983 44 H 3.044545 4.662497 4.599536 9.535205 5.743934 45 H 2.631902 3.929974 3.455310 7.854195 4.314583 46 H 2.745154 4.782295 4.140398 8.473119 5.014343 47 H 2.699078 4.526470 4.395811 9.382358 5.560921 48 H 3.427888 5.713594 5.374943 10.150537 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015491 9.053777 8.999348 7.884733 6.674161 27 C 8.706510 9.618791 9.369063 8.138635 7.046386 28 C 10.083501 11.000271 10.732593 9.483819 8.412473 29 C 10.820358 11.833874 11.693966 10.504742 9.356105 30 C 10.279668 11.387044 11.407480 10.316224 9.085440 31 C 8.923698 10.050467 10.126335 9.084725 7.825785 32 H 8.967061 9.530762 9.244720 8.346276 7.705395 33 H 8.978088 10.028405 10.214515 9.380140 8.252395 34 H 5.149006 6.027420 5.843902 4.703088 3.517494 35 H 6.802506 8.064227 8.377822 7.511468 6.139644 36 H 2.909787 4.235109 5.267326 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286219 9.086847 8.704998 7.418150 6.423319 42 H 11.894913 12.899767 12.734090 11.525457 10.396541 43 H 10.990607 12.148192 12.253384 11.212084 9.951465 44 H 6.708021 7.877704 8.206489 7.445259 6.197439 45 H 5.310706 6.356132 6.568055 5.796469 4.630721 46 H 6.362614 7.338384 7.212622 6.061804 4.842092 47 H 6.749169 7.894681 8.044862 7.085371 5.784781 48 H 7.780645 8.868293 8.852744 7.736771 6.467227 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138009 5.136973 5.711868 6.258380 6.253999 33 H 3.394633 4.308580 4.738332 4.449558 3.558711 34 H 3.181729 3.591590 4.973239 5.855001 5.614895 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234981 8.256507 9.528799 9.938565 9.113645 37 H 8.326333 9.154230 10.513598 11.135857 10.472977 38 H 10.034447 10.646290 12.028681 12.830228 12.335261 39 H 8.100621 8.172257 9.469114 10.584165 10.535695 40 H 5.845252 6.097189 7.445394 8.444305 8.269848 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899037 4.197841 5.176415 5.237207 4.263612 45 H 3.443739 4.433328 5.668825 6.124738 5.451741 46 H 3.360050 3.611676 4.716557 5.485230 5.324347 47 H 3.995925 4.611000 5.522548 5.912971 5.448132 48 H 2.664144 3.038843 3.795242 4.214889 3.949863 31 32 33 34 35 31 C 0.000000 32 H 5.716691 0.000000 33 H 2.932547 4.152789 0.000000 34 H 4.416178 5.389070 5.246807 0.000000 35 H 2.804368 7.004370 4.399135 3.488492 0.000000 36 H 7.763772 9.349419 8.016241 5.250122 5.199813 37 H 9.098912 9.416145 9.050756 5.696615 6.828908 38 H 10.984133 10.352308 10.832812 7.057462 8.936646 39 H 9.376966 8.350243 9.752574 4.963619 8.038004 40 H 7.066951 7.169742 7.724439 2.690514 5.584990 41 H 3.358331 5.064338 5.007938 3.154419 4.414021 42 H 3.376739 6.941856 5.223336 6.904352 5.947249 43 H 2.129389 6.932642 3.785539 6.532424 4.530593 44 H 2.972105 5.153433 2.541024 3.533779 2.451124 45 H 4.130978 4.682552 3.704982 2.395648 3.255625 46 H 4.353301 7.438527 6.392392 2.552607 3.054035 47 H 4.500947 8.579553 6.691702 3.836885 2.508506 48 H 3.199565 7.594899 5.775306 3.652350 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686113 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768862 4.285825 4.942320 2.465972 0.000000 41 H 8.175729 8.844700 10.138042 7.347808 5.422117 42 H 10.993771 12.213858 13.900895 11.566163 9.465821 43 H 9.610525 11.099363 13.062735 11.485301 9.182116 44 H 5.522485 6.719684 8.685197 7.982757 5.776844 45 H 4.826566 5.503544 7.206791 6.318134 4.271904 46 H 5.799916 6.801978 8.358397 6.287457 3.971022 47 H 5.429649 6.936470 8.818274 7.500068 5.133451 48 H 6.718187 8.072327 9.856950 7.990575 5.625218 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657839 6.246671 4.715724 0.000000 45 H 4.478367 7.181621 6.118491 1.767061 0.000000 46 H 3.371380 6.436885 6.187931 4.651676 4.332073 47 H 4.720077 6.816400 6.074738 4.766615 4.906494 48 H 3.315709 5.103969 4.705263 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389045 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6634897364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6236372457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000042 -0.000005 0.000003 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1338 257. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000117 0.000005754 0.000002304 2 9 0.000002947 0.000004278 0.000002044 3 9 -0.000002831 -0.000002491 -0.000001260 4 8 -0.000000979 -0.000001414 -0.000000776 5 7 0.000004553 -0.000001485 0.000000215 6 7 0.000004478 -0.000003681 -0.000000897 7 7 0.000007848 -0.000003169 -0.000000351 8 7 -0.000001374 0.000001294 0.000000279 9 7 -0.000003612 -0.000007583 -0.000003325 10 6 0.000006302 -0.000004486 -0.000001207 11 6 0.000006584 -0.000001170 0.000000376 12 6 0.000003280 0.000000789 0.000000642 13 6 0.000000031 0.000000827 0.000000398 14 6 -0.000001099 0.000003181 0.000001009 15 6 -0.000004110 0.000003386 0.000000767 16 6 -0.000000901 0.000003344 0.000001161 17 6 -0.000000227 0.000004155 0.000001597 18 6 -0.000001163 0.000001741 0.000000574 19 6 -0.000003278 -0.000005898 -0.000002724 20 6 -0.000001621 -0.000000246 -0.000000328 21 6 -0.000000865 0.000000005 -0.000000098 22 6 -0.000001429 -0.000001890 -0.000000829 23 6 -0.000002657 -0.000004043 -0.000001858 24 6 -0.000003420 -0.000004253 -0.000002082 25 6 -0.000003038 -0.000002337 -0.000001277 26 6 0.000000106 0.000000806 0.000000374 27 6 -0.000001369 -0.000000859 -0.000000454 28 6 -0.000001364 -0.000000732 -0.000000629 29 6 -0.000000113 0.000000962 0.000000465 30 6 0.000001329 0.000002748 0.000001289 31 6 0.000001500 0.000002635 0.000001162 32 1 0.000006645 -0.000006837 -0.000001815 33 1 0.000006917 0.000000941 0.000001138 34 1 -0.000001388 -0.000001227 -0.000000591 35 1 -0.000000083 0.000004819 0.000001860 36 1 0.000000127 0.000004931 0.000001896 37 1 0.000000185 0.000001589 0.000000635 38 1 -0.000000767 -0.000001703 -0.000000779 39 1 -0.000004491 -0.000005914 -0.000002820 40 1 -0.000003560 -0.000002546 -0.000001433 41 1 -0.000002302 -0.000002358 -0.000001140 42 1 -0.000000209 0.000001029 0.000000373 43 1 0.000002448 0.000004188 0.000001905 44 1 0.000004241 0.000002416 0.000001457 45 1 0.000003145 0.000000039 0.000000393 46 1 -0.000005129 0.000001790 0.000000083 47 1 -0.000005085 0.000005128 0.000001398 48 1 -0.000004319 0.000003546 0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007848 RMS 0.000002834 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 0.000000064 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= -1.04D-10 DEPred=-2.97D-11 R= 3.49D+00 Trust test= 3.49D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-7.69071792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48676 0.51324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 0.00000 -0.00000 0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 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-0.00141 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 -0.00000 0.00000 -0.00000 0.00000 0.00537 D101 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 -0.00000 0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 -0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 -0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 -0.00000 0.00000 -3.11948 D108 0.00117 0.00000 -0.00000 0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 -0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 -0.00000 0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.476513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902629 8.103290 6.707136 2 9 0 -1.697547 11.031068 3.033317 3 9 0 2.321376 9.169076 -0.073996 4 8 0 1.177220 8.315208 4.492728 5 7 0 1.079584 11.286790 4.980642 6 7 0 2.365592 11.070330 5.324573 7 7 0 2.158124 13.025402 4.211692 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577260 4.015144 12.028408 10 6 0 2.968210 12.140243 4.843186 11 6 0 0.976819 12.448666 4.315882 12 6 0 0.046925 10.313853 5.240962 13 6 0 0.063461 9.133610 4.239664 14 6 0 -1.258227 8.319402 4.395990 15 6 0 -1.262756 7.089751 3.487168 16 6 0 -1.428024 7.895495 5.824428 17 6 0 -2.170550 7.374870 8.072377 18 6 0 -0.877249 7.027815 7.795491 19 6 0 2.820838 4.525220 11.312931 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209548 6.270300 10.078507 22 6 0 0.686228 5.659427 10.933963 23 6 0 1.889849 5.153193 10.432461 24 6 0 2.181548 5.265150 9.070332 25 6 0 1.275837 5.875767 8.223203 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221436 9.171284 1.995199 28 6 0 1.317940 9.627574 0.693815 29 6 0 0.424517 10.533183 0.153488 30 6 0 -0.603798 11.000361 0.960237 31 6 0 -0.697585 10.542472 2.259113 32 1 0 4.028977 12.289547 4.958812 33 1 0 0.036849 12.824719 3.947792 34 1 0 0.991240 7.853617 5.328405 35 1 0 -2.085157 8.975309 4.125428 36 1 0 -2.727364 7.232281 8.982123 37 1 0 -1.127904 6.671738 10.482414 38 1 0 0.464214 5.577259 11.987850 39 1 0 3.110971 4.872895 8.683927 40 1 0 1.495142 5.957205 7.169204 41 1 0 1.937581 8.464200 2.381887 42 1 0 0.535072 10.864572 -0.868055 43 1 0 -1.328203 11.713681 0.596318 44 1 0 -0.907542 10.831564 5.209659 45 1 0 0.199260 9.921151 6.243409 46 1 0 -0.412457 6.452169 3.721737 47 1 0 -2.178384 6.518449 3.627676 48 1 0 -1.197894 7.387582 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646900 4.215456 4.784679 0.000000 5 N 5.382701 3.401460 5.619263 3.012954 0.000000 6 N 6.202335 4.664815 5.723746 3.113662 1.348688 7 N 7.487700 4.498014 5.767583 4.819448 2.185705 8 N 2.551095 5.225499 7.390486 2.793355 4.523698 9 N 9.328336 12.568152 13.213948 9.002067 10.430063 10 C 7.364649 5.125933 5.781428 4.238085 2.077062 11 C 6.296865 3.287369 5.642214 4.142091 1.342544 12 C 3.966878 2.903666 5.893421 2.414954 1.442483 13 C 3.993453 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752950 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301273 17 C 1.711847 6.243688 9.474174 4.990560 5.951917 18 C 2.538372 6.275127 8.760423 4.097128 5.467306 19 C 8.171537 11.458354 12.307597 7.973748 9.425957 20 C 3.975418 7.546999 9.488113 4.770622 6.242813 21 C 4.688143 8.632135 10.857338 6.107839 7.267410 22 C 6.059573 9.846680 11.669040 6.984536 8.201461 23 C 6.748997 10.107728 11.256072 6.766580 8.246203 24 C 6.283995 9.205365 9.943788 5.591600 7.362067 25 C 4.971911 7.896396 8.987910 4.458367 6.311251 26 C 5.204203 2.363694 3.615463 2.349699 2.869737 27 C 6.352234 3.613441 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021672 4.602901 29 C 7.741096 3.611712 2.347469 4.931022 4.929346 30 C 6.834068 2.344118 3.602760 4.781272 4.368005 31 C 5.531432 1.355745 4.055088 3.669419 3.334525 32 H 8.284235 6.171254 6.162986 4.913769 3.115271 33 H 6.208575 2.657363 5.895555 4.683278 2.125866 34 H 4.138291 4.753231 5.717135 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011225 36 H 2.442323 7.132994 10.547712 6.047576 6.851551 37 H 4.410410 8.649699 11.382970 6.625023 7.512736 38 H 6.752956 10.705181 12.721569 8.011341 9.059712 39 H 7.106796 9.642320 9.786820 5.758043 7.679772 40 H 4.915240 7.283057 7.966349 3.581169 5.776414 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889144 43 H 7.270202 2.557605 4.499306 5.745326 5.020157 44 H 3.696794 2.323870 6.411457 3.345485 2.051426 45 H 3.625103 3.890307 6.706609 2.569113 2.057796 46 H 4.223715 4.805382 5.409529 2.567569 5.213884 47 H 3.538266 4.576920 6.401252 3.903425 5.931437 48 H 4.648446 3.724791 4.678698 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688255 0.000000 9 N 9.807405 12.012483 7.606789 0.000000 10 C 1.318938 1.355924 6.152422 10.863498 0.000000 11 C 2.201354 1.318696 5.760593 11.720480 2.082982 12 C 2.440383 3.587347 3.289164 9.909916 3.468117 13 C 3.198081 4.419778 2.953779 9.960422 4.223938 14 C 4.643483 5.818234 2.463230 10.008116 5.715032 15 C 5.690868 6.889071 3.133057 10.287456 6.726614 16 C 4.972017 6.463537 1.301552 8.865629 6.189313 17 C 6.464011 8.097581 2.300816 7.744370 7.716432 18 C 5.741374 7.617621 1.376351 6.843714 7.045607 19 C 8.882913 11.095940 6.465033 1.159422 9.993393 20 C 6.221078 8.289314 2.455748 5.377766 7.516402 21 C 7.229905 9.255095 3.729633 4.819519 8.483099 22 C 7.972665 10.080327 4.867821 3.501363 9.181829 23 C 7.831307 10.037012 5.070819 2.586418 9.012310 24 C 6.911201 9.155787 4.228666 3.501534 8.108916 25 C 6.047571 8.245479 2.849232 4.820586 7.316578 26 C 3.620650 4.165661 4.409836 11.310035 4.258083 27 C 4.000025 4.543616 5.167237 11.523930 4.469560 28 C 4.962161 4.962519 6.509935 12.848225 5.123883 29 C 5.549452 5.068092 7.178516 13.908211 5.571919 30 C 5.279166 4.722389 6.658333 13.739683 5.397765 31 C 4.365630 4.258236 5.336282 12.502777 4.761130 32 H 2.094545 2.144705 6.883426 10.892612 1.077444 33 H 3.224353 2.147027 6.088855 12.467537 3.140560 34 H 3.498014 5.418120 1.960797 8.143182 4.745421 35 H 5.063223 5.866526 3.314886 10.914362 6.005706 36 H 7.351633 8.954622 3.340567 7.705720 8.582451 37 H 7.625972 9.512569 4.075953 5.620156 8.859097 38 H 8.842417 10.900128 5.825735 3.483232 10.019430 39 H 7.088657 9.347308 4.861776 3.484066 8.221072 40 H 5.504943 7.690632 2.492033 5.631934 6.768327 41 H 3.954049 4.919490 4.919186 10.748861 4.542409 42 H 6.460787 5.753895 8.246987 14.916042 6.337647 43 H 6.034436 5.190955 7.413507 14.629550 6.056155 44 H 3.283842 3.899637 3.763578 10.633550 4.107116 45 H 2.618754 4.195402 2.695803 8.930734 3.814720 46 H 5.622637 7.074979 2.924578 9.531932 6.711240 47 H 6.651826 7.841352 3.442852 10.486480 7.718126 48 H 5.879554 6.795511 4.132772 11.228128 6.760840 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439423 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054119 4.644538 4.772176 3.903883 4.682897 18 C 6.703049 4.263539 4.238303 3.656494 4.325979 19 C 10.730335 8.835818 8.880962 8.881366 9.192123 20 C 7.544465 5.242682 5.249703 4.912690 5.438168 21 C 8.531560 6.310146 6.508853 6.131031 6.725064 22 C 9.485631 7.381236 7.567788 7.321302 7.829375 23 C 9.564000 7.548539 7.584863 7.508279 7.869325 24 C 8.698222 6.686561 6.541149 6.558200 6.809120 25 C 7.652423 5.486401 5.286963 5.200038 5.508923 26 C 3.289887 2.527690 1.516852 2.516199 3.004240 27 C 4.023263 3.635920 2.525856 3.555029 3.567907 28 C 4.603727 4.771059 3.793516 4.696174 4.572019 29 C 4.615153 5.106179 4.334281 5.072600 5.081095 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118831 6.635763 7.563468 33 H 1.077242 2.824330 3.702727 4.709139 5.898390 34 H 4.705305 2.636691 1.919509 2.479205 3.009010 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918678 5.584716 5.821914 4.936883 5.688578 37 H 8.707977 6.489842 6.815577 6.306849 7.009022 38 H 10.312036 8.254087 8.534789 8.253635 8.805206 39 H 9.001485 7.130667 6.869678 7.025291 7.144945 40 H 7.109794 4.979542 4.552083 4.566370 4.737726 41 H 4.532038 3.894882 2.722456 3.780313 3.654164 42 H 5.438538 6.153183 5.413634 6.115879 6.037336 43 H 4.437172 5.042143 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183298 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213215 46 H 6.183937 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257944 6.734673 27 C 4.828071 7.187821 6.530109 10.533951 7.362844 28 C 6.071541 8.466843 7.874732 11.876798 8.739047 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047038 31 C 4.500166 6.782136 6.560227 11.426208 7.714654 32 H 7.059451 8.501910 7.733280 10.105405 8.039374 33 H 5.474018 7.182317 7.017440 11.440173 8.010611 34 H 2.469946 4.213728 3.203078 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677066 4.580232 2.144417 41 H 4.847867 7.102469 6.268458 9.800982 6.920221 42 H 7.580137 9.971446 9.579790 13.920794 10.586201 43 H 6.474692 8.684832 8.601674 13.554863 9.808988 44 H 3.044560 4.662519 4.599560 9.535236 5.743962 45 H 2.631896 3.929971 3.455317 7.854221 4.314599 46 H 2.745155 4.782295 4.140395 8.473108 5.014337 47 H 2.699076 4.526465 4.395803 9.382341 5.560909 48 H 3.427887 5.713592 5.374941 10.150528 6.475025 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999348 7.884730 6.674158 27 C 8.706508 9.618788 9.369057 8.138624 7.046377 28 C 10.083499 11.000267 10.732586 9.483807 8.412462 29 C 10.820360 11.833876 11.693963 10.504734 9.356097 30 C 10.279676 11.387051 11.407483 10.316222 9.085437 31 C 8.923707 10.050477 10.126340 9.084726 7.825784 32 H 8.967035 9.530734 9.244688 8.346242 7.705362 33 H 8.978129 10.028444 10.214542 9.380152 8.252404 34 H 5.149005 6.027419 5.843900 4.703085 3.517490 35 H 6.802509 8.064230 8.377823 7.511467 6.139642 36 H 2.909787 4.235110 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286212 9.086838 8.704986 7.418136 6.423306 42 H 11.894915 12.899767 12.734085 11.525447 10.396531 43 H 10.990618 12.148203 12.253390 11.212084 9.951464 44 H 6.708056 7.877739 8.206519 7.445283 6.197461 45 H 5.310726 6.356156 6.568079 5.796490 4.630738 46 H 6.362607 7.338375 7.212612 6.061794 4.842083 47 H 6.749156 7.894665 8.044845 7.085356 5.784768 48 H 7.780640 8.868286 8.852737 7.736763 6.467221 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138038 5.137008 5.711919 6.258441 6.254054 33 H 3.394598 4.308533 4.738281 4.449513 3.558679 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234982 8.256504 9.528797 9.938566 9.113650 37 H 8.326341 9.154231 10.513600 11.135864 10.472990 38 H 10.034453 10.646289 12.028679 12.830232 12.335271 39 H 8.100615 8.172244 9.469098 10.584152 10.535688 40 H 5.845244 6.097175 7.445379 8.444292 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237201 4.263606 45 H 3.443741 4.433332 5.668830 6.124742 5.451743 46 H 3.360042 3.611665 4.716543 5.485216 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664141 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716732 0.000000 33 H 2.932521 4.152789 0.000000 34 H 4.416178 5.389056 5.246791 0.000000 35 H 2.804369 7.004380 4.399139 3.488491 0.000000 36 H 7.763777 9.349392 8.016280 5.250117 5.199814 37 H 9.098925 9.416123 9.050808 5.696614 6.828913 38 H 10.984145 10.352281 10.832860 7.057462 8.936650 39 H 9.376963 8.350207 9.752575 4.963616 8.038001 40 H 7.066945 7.169708 7.724433 2.690508 5.584986 41 H 3.358331 5.064361 5.007890 3.154416 4.414022 42 H 3.376739 6.941923 5.223292 6.904350 5.947250 43 H 2.129389 6.932701 3.785519 6.532424 4.530594 44 H 2.972099 5.153432 2.541033 3.533786 2.451126 45 H 4.130979 4.682545 3.704990 2.395655 3.255614 46 H 4.353291 7.438526 6.392369 2.552607 3.054035 47 H 4.500944 8.579558 6.691694 3.836882 2.508507 48 H 3.199557 7.594919 5.775281 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175723 8.844696 10.138035 7.347790 5.422101 42 H 10.993772 12.213864 13.900898 11.566149 9.465807 43 H 9.610532 11.099379 13.062750 11.485297 9.182109 44 H 5.522507 6.719722 8.685235 7.982777 5.776858 45 H 4.826562 5.503563 7.206816 6.318154 4.271917 46 H 5.799917 6.801973 8.358388 6.287446 3.971014 47 H 5.429644 6.936457 8.818257 7.500053 5.133440 48 H 6.718185 8.072323 9.856944 7.990566 5.625212 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715718 0.000000 45 H 4.478372 7.181625 6.118493 1.767061 0.000000 46 H 3.371371 6.436870 6.187919 4.651680 4.332074 47 H 4.720074 6.816394 6.074732 4.766620 4.906488 48 H 3.315713 5.103960 4.705251 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630342935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231818129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000022 0.000003 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2000. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2000. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3327 2859. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000122 0.000005783 0.000002242 2 9 0.000002928 0.000004345 0.000002034 3 9 -0.000002813 -0.000002484 -0.000001303 4 8 -0.000001102 -0.000001351 -0.000000648 5 7 0.000004900 -0.000001148 0.000000025 6 7 0.000004720 -0.000003834 -0.000000924 7 7 0.000007360 -0.000003107 -0.000000332 8 7 -0.000001477 0.000001284 0.000000337 9 7 -0.000003653 -0.000007531 -0.000003341 10 6 0.000006329 -0.000004890 -0.000001057 11 6 0.000006474 -0.000000911 0.000000395 12 6 0.000003171 0.000000561 0.000000610 13 6 0.000000268 0.000000751 0.000000313 14 6 -0.000001158 0.000003217 0.000001124 15 6 -0.000004115 0.000003426 0.000000839 16 6 -0.000000935 0.000003221 0.000001136 17 6 -0.000000244 0.000004105 0.000001551 18 6 -0.000001085 0.000001741 0.000000557 19 6 -0.000003277 -0.000005924 -0.000002740 20 6 -0.000001649 -0.000000221 -0.000000280 21 6 -0.000000860 -0.000000007 -0.000000108 22 6 -0.000001361 -0.000001881 -0.000000902 23 6 -0.000002675 -0.000004023 -0.000001884 24 6 -0.000003479 -0.000004265 -0.000002035 25 6 -0.000002934 -0.000002389 -0.000001258 26 6 0.000000184 0.000000840 0.000000327 27 6 -0.000001313 -0.000000887 -0.000000494 28 6 -0.000001374 -0.000000812 -0.000000431 29 6 -0.000000098 0.000001024 0.000000370 30 6 0.000001352 0.000002774 0.000001224 31 6 0.000001437 0.000002648 0.000001210 32 1 0.000006714 -0.000006795 -0.000001848 33 1 0.000006991 0.000000881 0.000001202 34 1 -0.000001346 -0.000001199 -0.000000624 35 1 -0.000000125 0.000004825 0.000001857 36 1 0.000000136 0.000004944 0.000001947 37 1 0.000000182 0.000001622 0.000000650 38 1 -0.000000773 -0.000001689 -0.000000749 39 1 -0.000004501 -0.000005908 -0.000002827 40 1 -0.000003562 -0.000002553 -0.000001420 41 1 -0.000002361 -0.000002304 -0.000001186 42 1 -0.000000213 0.000001038 0.000000365 43 1 0.000002440 0.000004193 0.000001918 44 1 0.000004126 0.000002380 0.000001414 45 1 0.000003186 0.000000077 0.000000420 46 1 -0.000005137 0.000001784 0.000000082 47 1 -0.000005083 0.000005109 0.000001379 48 1 -0.000004316 0.000003539 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007531 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000021 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= -2.73D-11 DEPred=-2.48D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-7.60883786D-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= 2.22221172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00000 -0.00000 1.24438 D6 -0.85038 0.00000 0.00000 -0.00000 -0.00000 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000012 0.000004 NO Predicted change in Energy=-3.669321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902630 8.103285 6.707131 2 9 0 -1.697540 11.031070 3.033327 3 9 0 2.321375 9.169083 -0.073999 4 8 0 1.177221 8.315196 4.492722 5 7 0 1.079586 11.286784 4.980640 6 7 0 2.365601 11.070321 5.324542 7 7 0 2.158108 13.025409 4.211696 8 7 0 -0.480596 7.326319 6.511783 9 7 0 3.577258 4.015156 12.028418 10 6 0 2.968208 12.140242 4.843160 11 6 0 0.976806 12.448671 4.315900 12 6 0 0.046932 10.313842 5.240964 13 6 0 0.063465 9.133602 4.239662 14 6 0 -1.258226 8.319398 4.395987 15 6 0 -1.262757 7.089748 3.487164 16 6 0 -1.428024 7.895490 5.824425 17 6 0 -2.170552 7.374866 8.072374 18 6 0 -0.877250 7.027811 7.795489 19 6 0 2.820835 4.525229 11.312939 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209549 6.270306 10.078508 22 6 0 0.686227 5.659437 10.933966 23 6 0 1.889846 5.153199 10.432466 24 6 0 2.181545 5.265148 9.070336 25 6 0 1.275834 5.875761 8.223204 26 6 0 0.192926 9.629564 2.812042 27 6 0 1.221437 9.171284 1.995196 28 6 0 1.317942 9.627580 0.693815 29 6 0 0.424520 10.533194 0.153494 30 6 0 -0.603792 11.000371 0.960246 31 6 0 -0.697580 10.542476 2.259119 32 1 0 4.028977 12.289546 4.958768 33 1 0 0.036829 12.824728 3.947833 34 1 0 0.991242 7.853605 5.328400 35 1 0 -2.085154 8.975307 4.125426 36 1 0 -2.727367 7.232277 8.982119 37 1 0 -1.127903 6.671749 10.482414 38 1 0 0.464214 5.577275 11.987854 39 1 0 3.110967 4.872889 8.683933 40 1 0 1.495139 5.957194 7.169205 41 1 0 1.937581 8.464196 2.381881 42 1 0 0.535076 10.864588 -0.868048 43 1 0 -1.328196 11.713695 0.596330 44 1 0 -0.907536 10.831551 5.209670 45 1 0 0.199276 9.921137 6.243410 46 1 0 -0.412461 6.452162 3.721733 47 1 0 -2.178387 6.518449 3.627669 48 1 0 -1.197892 7.387580 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849846 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646902 4.215455 4.784679 0.000000 5 N 5.382702 3.401448 5.619259 3.012961 0.000000 6 N 6.202347 4.664796 5.723715 3.113661 1.348688 7 N 7.487695 4.497996 5.767589 4.819463 2.185704 8 N 2.551095 5.225494 7.390490 2.793356 4.523698 9 N 9.328335 12.568143 13.213959 9.002068 10.430058 10 C 7.364656 5.125912 5.781404 4.238092 2.077062 11 C 6.296856 3.287357 5.642231 4.142107 1.342544 12 C 3.966879 2.903664 5.893420 2.414955 1.442483 13 C 3.993454 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789325 2.437371 3.822639 15 C 3.752949 3.991119 5.463655 2.909702 5.033106 16 C 1.731130 4.206511 7.104325 2.955822 4.301274 17 C 1.711847 6.243682 9.474176 4.990562 5.951918 18 C 2.538372 6.275121 8.760427 4.097130 5.467306 19 C 8.171536 11.458345 12.307607 7.973749 9.425953 20 C 3.975418 7.546991 9.488119 4.770624 6.242812 21 C 4.688142 8.632124 10.857342 6.107839 7.267405 22 C 6.059573 9.846669 11.669046 6.984537 8.201455 23 C 6.748997 10.107719 11.256081 6.766581 8.246199 24 C 6.283995 9.205360 9.943799 5.591602 7.362067 25 C 4.971912 7.896392 8.987920 4.458370 6.311252 26 C 5.204202 2.363694 3.615463 2.349699 2.869732 27 C 6.352234 3.613441 2.343382 2.640545 3.661739 28 C 7.503111 4.066477 1.344111 4.021673 4.602895 29 C 7.741095 3.611712 2.347469 4.931022 4.929336 30 C 6.834066 2.344119 3.602760 4.781272 4.367993 31 C 5.531429 1.355745 4.055088 3.669419 3.334515 32 H 8.284246 6.171230 6.162949 4.913773 3.115271 33 H 6.208557 2.657361 5.895594 4.683298 2.125866 34 H 4.138294 4.753230 5.717136 0.972631 3.451878 35 H 2.844977 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132987 10.547715 6.047578 6.851551 37 H 4.410409 8.649686 11.382972 6.625022 7.512728 38 H 6.752955 10.705168 12.721574 8.011341 9.059704 39 H 7.106796 9.642317 9.786833 5.758046 7.679774 40 H 4.915241 7.283056 7.966361 3.581174 5.776420 41 H 6.501207 4.497481 2.583701 2.248555 3.931502 42 H 8.765041 4.498112 2.587686 5.970729 5.889133 43 H 7.270199 2.557605 4.499306 5.745326 5.020143 44 H 3.696785 2.323873 6.411461 3.345485 2.051426 45 H 3.625113 3.890308 6.706604 2.569110 2.057796 46 H 4.223713 4.805386 5.409538 2.567568 5.213887 47 H 3.538265 4.576921 6.401256 3.903424 5.931436 48 H 4.648446 3.724796 4.678699 3.272048 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850559 6.688258 0.000000 9 N 9.807416 12.012485 7.606789 0.000000 10 C 1.318938 1.355924 6.152431 10.863512 0.000000 11 C 2.201354 1.318696 5.760591 11.720472 2.082982 12 C 2.440383 3.587346 3.289158 9.909903 3.468117 13 C 3.198073 4.419782 2.953778 9.960419 4.223935 14 C 4.643481 5.818234 2.463230 10.008117 5.715030 15 C 5.690861 6.889074 3.133059 10.287462 6.726611 16 C 4.972024 6.463537 1.301552 8.865629 6.189318 17 C 6.464027 8.097579 2.300816 7.744369 7.716443 18 C 5.741388 7.617621 1.376351 6.843714 7.045619 19 C 8.882925 11.095942 6.465033 1.159422 9.993407 20 C 6.221092 8.289315 2.455748 5.377766 7.516415 21 C 7.229919 9.255091 3.729632 4.819519 8.483110 22 C 7.972678 10.080323 4.867821 3.501363 9.181840 23 C 7.831320 10.037014 5.070820 2.586418 9.012324 24 C 6.911215 9.155796 4.228666 3.501534 8.108932 25 C 6.047585 8.245488 2.849233 4.820586 7.316594 26 C 3.620629 4.165661 4.409836 11.310034 4.258067 27 C 3.999999 4.543622 5.167239 11.523935 4.469544 28 C 4.962130 4.962521 6.509938 12.848231 5.123858 29 C 5.549418 5.068083 7.178518 13.908214 5.571887 30 C 5.279136 4.722373 6.658333 13.739681 5.397733 31 C 4.365606 4.258224 5.336281 12.502773 4.761106 32 H 2.094546 2.144705 6.883438 10.892637 1.077444 33 H 3.224353 2.147026 6.088848 12.467520 3.140560 34 H 3.498019 5.418133 1.960799 8.143182 4.745430 35 H 5.063219 5.866520 3.314886 10.914362 6.005700 36 H 7.351650 8.954618 3.340567 7.705718 8.582463 37 H 7.625985 9.512559 4.075952 5.620156 8.859104 38 H 8.842429 10.900121 5.825734 3.483232 10.019440 39 H 7.088669 9.347322 4.861777 3.484066 8.221091 40 H 5.504957 7.690648 2.492035 5.631934 6.768346 41 H 3.954029 4.919504 4.919190 10.748869 4.542401 42 H 6.460752 5.753883 8.246989 14.916046 6.337612 43 H 6.034406 5.190932 7.413506 14.629545 6.056121 44 H 3.283844 3.899634 3.763565 10.633529 4.107116 45 H 2.618760 4.195402 2.695798 8.930716 3.814723 46 H 5.622634 7.074989 2.924580 9.531939 6.711243 47 H 6.651823 7.841353 3.442856 10.486491 7.718123 48 H 5.879540 6.795513 4.132773 11.228133 6.760831 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896907 2.549992 1.529058 0.000000 16 C 5.365661 2.892119 2.503784 1.499654 2.477765 17 C 7.054109 4.644534 4.772176 3.903883 4.682898 18 C 6.703043 4.263532 4.238302 3.656494 4.325981 19 C 10.730327 8.835805 8.880959 8.881367 9.192129 20 C 7.544458 5.242673 5.249702 4.912690 5.438171 21 C 8.531546 6.310134 6.508849 6.131031 6.725068 22 C 9.485617 7.381223 7.567785 7.321302 7.829380 23 C 9.563992 7.548528 7.584860 7.508279 7.869330 24 C 8.698222 6.686552 6.541148 6.558202 6.809126 25 C 7.652424 5.486394 5.286963 5.200040 5.508928 26 C 3.289897 2.527690 1.516852 2.516200 3.004242 27 C 4.023279 3.635920 2.525856 3.555030 3.567910 28 C 4.603741 4.771058 3.793516 4.696175 4.572024 29 C 4.615160 5.106177 4.334281 5.072601 5.081101 30 C 3.981995 4.383984 3.832053 4.406838 4.702396 31 C 3.266113 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118826 6.635760 7.563463 33 H 1.077242 2.824330 3.702740 4.709142 5.898402 34 H 4.705316 2.636690 1.919508 2.479206 3.009010 35 H 4.634236 2.753525 2.157469 1.089601 2.153845 36 H 7.918665 5.584713 5.821913 4.936883 5.688579 37 H 8.707958 6.489829 6.815573 6.306847 7.009025 38 H 10.312018 8.254073 8.534784 8.253634 8.805211 39 H 9.001490 7.130660 6.869679 7.025293 7.144951 40 H 7.109803 4.979538 4.552085 4.566373 4.737731 41 H 4.532059 3.894882 2.722456 3.780314 3.654165 42 H 5.438544 6.153181 5.413634 6.115880 6.037342 43 H 4.437164 5.042141 4.676266 5.095443 5.453630 44 H 2.639063 1.086283 2.183297 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183948 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722686 10.257943 6.734672 27 C 4.828073 7.187823 6.530111 10.533955 7.362847 28 C 6.071542 8.466844 7.874734 11.876804 8.739050 29 C 6.522949 8.911684 8.507785 12.898495 9.517753 30 C 5.829226 8.135195 7.910535 12.682026 9.047036 31 C 4.500165 6.782133 6.560224 11.426205 7.714651 32 H 7.059458 8.501928 7.733298 10.105430 8.039395 33 H 5.474010 7.182296 7.017424 11.440156 8.010595 34 H 2.469948 4.213731 3.203081 7.088033 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718416 2.721980 4.570542 2.155825 38 H 6.851463 5.050179 4.634599 2.667579 3.396647 39 H 6.157543 5.876081 4.619404 2.667717 3.397234 40 H 3.756369 4.032716 2.677066 4.580232 2.144417 41 H 4.847869 7.102472 6.268463 9.800990 6.920227 42 H 7.580138 9.971445 9.579791 13.920798 10.586203 43 H 6.474691 8.684828 8.601671 13.554859 9.808985 44 H 3.044550 4.662505 4.599544 9.535215 5.743944 45 H 2.631901 3.929973 3.455313 7.854204 4.314589 46 H 2.745155 4.782295 4.140397 8.473115 5.014341 47 H 2.699078 4.526468 4.395808 9.382351 5.560916 48 H 3.427888 5.713593 5.374942 10.150533 6.475028 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015493 9.053779 8.999348 7.884731 6.674160 27 C 8.706510 9.618790 9.369061 8.138631 7.046383 28 C 10.083500 11.000269 10.732591 9.483815 8.412469 29 C 10.820359 11.833875 11.693965 10.504739 9.356102 30 C 10.279671 11.387046 11.407481 10.316223 9.085438 31 C 8.923701 10.050471 10.126336 9.084725 7.825784 32 H 8.967056 9.530757 9.244713 8.346267 7.705386 33 H 8.978103 10.028419 10.214525 9.380145 8.252399 34 H 5.149006 6.027419 5.843901 4.703087 3.517493 35 H 6.802507 8.064228 8.377822 7.511467 6.139643 36 H 2.909787 4.235110 5.267327 5.289120 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286217 9.086844 8.704994 7.418145 6.423314 42 H 11.894914 12.899767 12.734088 11.525453 10.396537 43 H 10.990611 12.148195 12.253386 11.212084 9.951465 44 H 6.708033 7.877716 8.206499 7.445267 6.197446 45 H 5.310713 6.356141 6.568063 5.796476 4.630727 46 H 6.362612 7.338381 7.212618 6.061800 4.842088 47 H 6.749164 7.894675 8.044855 7.085365 5.784776 48 H 7.780643 8.868290 8.852742 7.736768 6.467225 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138017 5.136983 5.711883 6.258398 6.254015 33 H 3.394622 4.308566 4.738317 4.449544 3.558701 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234981 8.256506 9.528798 9.938565 9.113646 37 H 8.326336 9.154230 10.513599 11.135860 10.472982 38 H 10.034450 10.646290 12.028680 12.830230 12.335265 39 H 8.100619 8.172252 9.469108 10.584160 10.535692 40 H 5.845249 6.097184 7.445389 8.444300 8.269844 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197840 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668827 6.124739 5.451742 46 H 3.360047 3.611672 4.716552 5.485225 5.324343 47 H 3.995925 4.610999 5.522546 5.912969 5.448130 48 H 2.664143 3.038842 3.795241 4.214886 3.949859 31 32 33 34 35 31 C 0.000000 32 H 5.716703 0.000000 33 H 2.932539 4.152789 0.000000 34 H 4.416178 5.389066 5.246802 0.000000 35 H 2.804368 7.004373 4.399136 3.488492 0.000000 36 H 7.763774 9.349412 8.016254 5.250121 5.199813 37 H 9.098917 9.416142 9.050774 5.696615 6.828910 38 H 10.984137 10.352303 10.832829 7.057462 8.936648 39 H 9.376965 8.350233 9.752575 4.963618 8.038003 40 H 7.066949 7.169732 7.724438 2.690511 5.584988 41 H 3.358331 5.064345 5.007924 3.154418 4.414021 42 H 3.376739 6.941875 5.223323 6.904351 5.947249 43 H 2.129389 6.932659 3.785533 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533782 2.451125 45 H 4.130979 4.682550 3.704984 2.395650 3.255622 46 H 4.353297 7.438526 6.392385 2.552607 3.054035 47 H 4.500946 8.579554 6.691700 3.836883 2.508506 48 H 3.199562 7.594905 5.775298 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285825 4.942320 2.465972 0.000000 41 H 8.175727 8.844699 10.138040 7.347801 5.422111 42 H 10.993771 12.213860 13.900896 11.566158 9.465816 43 H 9.610527 11.099369 13.062741 11.485299 9.182113 44 H 5.522492 6.719698 8.685211 7.982763 5.776848 45 H 4.826565 5.503552 7.206800 6.318140 4.271908 46 H 5.799916 6.801976 8.358393 6.287453 3.971019 47 H 5.429647 6.936464 8.818267 7.500062 5.133447 48 H 6.718186 8.072325 9.856948 7.990571 5.625215 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246669 4.715723 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371377 6.436880 6.187927 4.651677 4.332073 47 H 4.720076 6.816398 6.074736 4.766617 4.906492 48 H 3.315710 5.103966 4.705259 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633623749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235098865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000014 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1212 314. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000131 0.000005770 0.000002270 2 9 0.000002940 0.000004317 0.000002028 3 9 -0.000002810 -0.000002490 -0.000001293 4 8 -0.000001055 -0.000001376 -0.000000675 5 7 0.000004721 -0.000001364 0.000000127 6 7 0.000004518 -0.000003703 -0.000000871 7 7 0.000007627 -0.000003102 -0.000000394 8 7 -0.000001448 0.000001310 0.000000272 9 7 -0.000003601 -0.000007581 -0.000003306 10 6 0.000006335 -0.000004703 -0.000001114 11 6 0.000006579 -0.000001122 0.000000415 12 6 0.000003288 0.000000677 0.000000634 13 6 0.000000147 0.000000812 0.000000319 14 6 -0.000001126 0.000003222 0.000001085 15 6 -0.000004118 0.000003410 0.000000810 16 6 -0.000000909 0.000003247 0.000001155 17 6 -0.000000266 0.000004132 0.000001588 18 6 -0.000001132 0.000001748 0.000000542 19 6 -0.000003461 -0.000005787 -0.000002904 20 6 -0.000001631 -0.000000229 -0.000000305 21 6 -0.000000851 -0.000000024 -0.000000032 22 6 -0.000001267 -0.000001943 -0.000000917 23 6 -0.000002611 -0.000004076 -0.000001805 24 6 -0.000003477 -0.000004273 -0.000001915 25 6 -0.000002920 -0.000002385 -0.000001279 26 6 0.000000131 0.000000844 0.000000346 27 6 -0.000001355 -0.000000866 -0.000000448 28 6 -0.000001372 -0.000000768 -0.000000536 29 6 -0.000000113 0.000001004 0.000000403 30 6 0.000001328 0.000002753 0.000001287 31 6 0.000001497 0.000002617 0.000001180 32 1 0.000006669 -0.000006803 -0.000001827 33 1 0.000006941 0.000000917 0.000001139 34 1 -0.000001357 -0.000001213 -0.000000615 35 1 -0.000000104 0.000004812 0.000001861 36 1 0.000000134 0.000004938 0.000001929 37 1 0.000000166 0.000001614 0.000000640 38 1 -0.000000785 -0.000001692 -0.000000788 39 1 -0.000004514 -0.000005895 -0.000002836 40 1 -0.000003567 -0.000002539 -0.000001432 41 1 -0.000002324 -0.000002328 -0.000001168 42 1 -0.000000212 0.000001028 0.000000368 43 1 0.000002443 0.000004187 0.000001906 44 1 0.000004162 0.000002393 0.000001434 45 1 0.000003164 0.000000070 0.000000383 46 1 -0.000005136 0.000001786 0.000000081 47 1 -0.000005082 0.000005117 0.000001387 48 1 -0.000004319 0.000003541 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007627 RMS 0.000002833 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 0.000000046 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= 3.37D-11 DEPred=-3.67D-12 R=-9.17D+00 Trust test=-9.17D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.18395282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -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 0.000030 0.000004 NO Predicted change in Energy=-2.144356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902627 8.103300 6.707143 2 9 0 -1.697557 11.031065 3.033303 3 9 0 2.321377 9.169065 -0.073990 4 8 0 1.177218 8.315225 4.492737 5 7 0 1.079581 11.286799 4.980645 6 7 0 2.365579 11.070345 5.324616 7 7 0 2.158144 13.025392 4.211685 8 7 0 -0.480595 7.326331 6.511788 9 7 0 3.577263 4.015125 12.028392 10 6 0 2.968212 12.140247 4.843222 11 6 0 0.976835 12.448661 4.315857 12 6 0 0.046913 10.313869 5.240958 13 6 0 0.063457 9.133620 4.239666 14 6 0 -1.258229 8.319409 4.395994 15 6 0 -1.262754 7.089755 3.487175 16 6 0 -1.428024 7.895504 5.824433 17 6 0 -2.170547 7.374877 8.072383 18 6 0 -0.877246 7.027821 7.795494 19 6 0 2.820841 4.525206 11.312919 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209546 6.270291 10.078506 22 6 0 0.686230 5.659413 10.933957 23 6 0 1.889852 5.153184 10.432453 24 6 0 2.181552 5.265151 9.070325 25 6 0 1.275841 5.875773 8.223200 26 6 0 0.192919 9.629568 2.812041 27 6 0 1.221435 9.171284 1.995203 28 6 0 1.317939 9.627564 0.693815 29 6 0 0.424512 10.533165 0.153481 30 6 0 -0.603805 11.000346 0.960225 31 6 0 -0.697592 10.542466 2.259104 32 1 0 4.028975 12.289552 4.958874 33 1 0 0.036876 12.824707 3.947733 34 1 0 0.991237 7.853633 5.328414 35 1 0 -2.085161 8.975312 4.125430 36 1 0 -2.727360 7.232287 8.982129 37 1 0 -1.127903 6.671724 10.482415 38 1 0 0.464215 5.577236 11.987844 39 1 0 3.110975 4.872900 8.683918 40 1 0 1.495147 5.957219 7.169201 41 1 0 1.937582 8.464206 2.381897 42 1 0 0.535067 10.864547 -0.868064 43 1 0 -1.328213 11.713660 0.596299 44 1 0 -0.907551 10.831584 5.209642 45 1 0 0.199236 9.921171 6.243409 46 1 0 -0.412450 6.452179 3.721742 47 1 0 -2.178378 6.518449 3.627687 48 1 0 -1.197897 7.387584 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849856 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646897 4.215456 4.784678 0.000000 5 N 5.382699 3.401476 5.619270 3.012945 0.000000 6 N 6.202317 4.664840 5.723789 3.113665 1.348688 7 N 7.487704 4.498039 5.767575 4.819427 2.185705 8 N 2.551095 5.225505 7.390479 2.793353 4.523698 9 N 9.328336 12.568165 13.213932 9.002065 10.430072 10 C 7.364638 5.125963 5.781461 4.238076 2.077062 11 C 6.296876 3.287385 5.642189 4.142068 1.342544 12 C 3.966876 2.903667 5.893423 2.414953 1.442483 13 C 3.993452 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789322 2.437372 3.822640 15 C 3.752953 3.991112 5.463645 2.909707 5.033106 16 C 1.731130 4.206518 7.104320 2.955819 4.301272 17 C 1.711847 6.243697 9.474169 4.990556 5.951916 18 C 2.538372 6.275136 8.760416 4.097126 5.467306 19 C 8.171536 11.458366 12.307582 7.973745 9.425965 20 C 3.975418 7.547009 9.488104 4.770620 6.242817 21 C 4.688144 8.632150 10.857331 6.107838 7.267419 22 C 6.059574 9.846696 11.669031 6.984535 8.201471 23 C 6.748998 10.107740 11.256059 6.766578 8.246210 24 C 6.283995 9.205372 9.943772 5.591596 7.362069 25 C 4.971911 7.896401 8.987896 4.458363 6.311250 26 C 5.204203 2.363694 3.615463 2.349699 2.869743 27 C 6.352233 3.613440 2.343382 2.640543 3.661747 28 C 7.503111 4.066477 1.344111 4.021672 4.602910 29 C 7.741098 3.611711 2.347469 4.931021 4.929360 30 C 6.834071 2.344118 3.602760 4.781272 4.368023 31 C 5.531434 1.355745 4.055088 3.669419 3.334540 32 H 8.284218 6.171287 6.163039 4.913764 3.115271 33 H 6.208600 2.657365 5.895500 4.683251 2.125865 34 H 4.138286 4.753232 5.717132 0.972631 3.451865 35 H 2.844978 2.359893 6.090177 3.348694 4.011228 36 H 2.442323 7.133003 10.547708 6.047572 6.851550 37 H 4.410412 8.649718 11.382967 6.625023 7.512747 38 H 6.752957 10.705200 12.721561 8.011341 9.059725 39 H 7.106795 9.642325 9.786800 5.758039 7.679771 40 H 4.915239 7.283057 7.966331 3.581164 5.776409 41 H 6.501202 4.497481 2.583700 2.248553 3.931499 42 H 8.765044 4.498112 2.587686 5.970728 5.889159 43 H 7.270206 2.557605 4.499306 5.745326 5.020176 44 H 3.696806 2.323866 6.411452 3.345486 2.051427 45 H 3.625088 3.890304 6.706614 2.569117 2.057794 46 H 4.223719 4.805377 5.409516 2.567571 5.213880 47 H 3.538268 4.576918 6.401248 3.903427 5.931437 48 H 4.648447 3.724783 4.678696 3.272060 5.180199 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850538 6.688251 0.000000 9 N 9.807392 12.012482 7.606788 0.000000 10 C 1.318938 1.355924 6.152411 10.863481 0.000000 11 C 2.201353 1.318696 5.760597 11.720493 2.082982 12 C 2.440382 3.587346 3.289172 9.909935 3.468117 13 C 3.198091 4.419772 2.953781 9.960426 4.223942 14 C 4.643487 5.818235 2.463230 10.008114 5.715035 15 C 5.690877 6.889067 3.133053 10.287444 6.726619 16 C 4.972008 6.463537 1.301552 8.865628 6.189306 17 C 6.463989 8.097584 2.300816 7.744370 7.716416 18 C 5.741355 7.617620 1.376351 6.843714 7.045592 19 C 8.882898 11.095939 6.465032 1.159422 9.993375 20 C 6.221059 8.289313 2.455748 5.377765 7.516385 21 C 7.229887 9.255103 3.729634 4.819518 8.483085 22 C 7.972648 10.080334 4.867821 3.501363 9.181814 23 C 7.831291 10.037011 5.070819 2.586418 9.012292 24 C 6.911185 9.155778 4.228665 3.501533 8.108895 25 C 6.047553 8.245469 2.849231 4.820586 7.316557 26 C 3.620680 4.165661 4.409836 11.310035 4.258105 27 C 4.000061 4.543607 5.167233 11.523923 4.469584 28 C 4.962205 4.962518 6.509931 12.848216 5.123919 29 C 5.549499 5.068106 7.178514 13.908206 5.571964 30 C 5.279209 4.722411 6.658334 13.739686 5.397809 31 C 4.365665 4.258253 5.336284 12.502782 4.761164 32 H 2.094545 2.144705 6.883409 10.892579 1.077444 33 H 3.224353 2.147027 6.088866 12.467563 3.140560 34 H 3.498008 5.418103 1.960794 8.143181 4.745408 35 H 5.063230 5.866534 3.314886 10.914363 6.005715 36 H 7.351607 8.954627 3.340567 7.705721 8.582433 37 H 7.625954 9.512584 4.075954 5.620156 8.859086 38 H 8.842400 10.900140 5.825735 3.483232 10.019418 39 H 7.088642 9.347293 4.861774 3.484065 8.221050 40 H 5.504926 7.690614 2.492030 5.631933 6.768304 41 H 3.954078 4.919471 4.919180 10.748848 4.542421 42 H 6.460837 5.753910 8.246985 14.916036 6.337696 43 H 6.034478 5.190987 7.413509 14.629555 6.056203 44 H 3.283840 3.899640 3.763598 10.633580 4.107116 45 H 2.618744 4.195403 2.695810 8.930760 3.814715 46 H 5.622643 7.074965 2.924575 9.531919 6.711238 47 H 6.651832 7.841351 3.442844 10.486462 7.718129 48 H 5.879574 6.795510 4.132769 11.228118 6.760854 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439413 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866885 3.896908 2.549992 1.529058 0.000000 16 C 5.365668 2.892123 2.503784 1.499654 2.477765 17 C 7.054133 4.644542 4.772177 3.903883 4.682896 18 C 6.703059 4.263548 4.238305 3.656494 4.325976 19 C 10.730348 8.835836 8.880966 8.881364 9.192112 20 C 7.544476 5.242696 5.249706 4.912689 5.438162 21 C 8.531581 6.310164 6.508858 6.131032 6.725058 22 C 9.485652 7.381256 7.567794 7.321302 7.829367 23 C 9.564012 7.548557 7.584867 7.508278 7.869315 24 C 8.698225 6.686575 6.541151 6.558198 6.809111 25 C 7.652424 5.486413 5.286964 5.200036 5.508915 26 C 3.289874 2.527691 1.516852 2.516199 3.004237 27 C 4.023240 3.635921 2.525855 3.555028 3.567904 28 C 4.603707 4.771061 3.793516 4.696173 4.572013 29 C 4.615144 5.106181 4.334281 5.072598 5.081088 30 C 3.981998 4.383988 3.832053 4.406836 4.702383 31 C 3.266116 3.081882 2.546894 3.134102 3.707934 32 H 3.123194 4.454179 5.118838 6.635767 7.563477 33 H 1.077242 2.824330 3.702709 4.709134 5.898374 34 H 4.705290 2.636694 1.919509 2.479204 3.009011 35 H 4.634246 2.753521 2.157468 1.089601 2.153845 36 H 7.918694 5.584721 5.821914 4.936883 5.688577 37 H 8.708006 6.489861 6.815584 6.306852 7.009017 38 H 10.312063 8.254108 8.534796 8.253636 8.805198 39 H 9.001481 7.130680 6.869679 7.025287 7.144935 40 H 7.109785 4.979549 4.552081 4.566366 4.737718 41 H 4.532010 3.894882 2.722456 3.780312 3.654162 42 H 5.438530 6.153185 5.413634 6.115877 6.037327 43 H 4.437182 5.042146 4.676267 5.095441 5.453617 44 H 2.639072 1.086283 2.183298 2.663836 4.134530 45 H 3.272357 1.087347 2.157234 2.846540 4.213212 46 H 6.183921 4.175126 2.772158 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818465 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014990 2.496361 3.708415 1.398908 22 C 5.964681 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753458 2.446515 2.417699 25 C 4.140565 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257944 6.734674 27 C 4.828069 7.187819 6.530105 10.533944 7.362839 28 C 6.071539 8.466841 7.874728 11.876790 8.739041 29 C 6.522947 8.911685 8.507783 12.898489 9.517750 30 C 5.829228 8.135201 7.910539 12.682031 9.047040 31 C 4.500168 6.782140 6.560230 11.426213 7.714659 32 H 7.059440 8.501885 7.733256 10.105372 8.039345 33 H 5.474028 7.182346 7.017462 11.440199 8.010635 34 H 2.469942 4.213722 3.203074 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598743 2.934318 37 H 4.825403 2.718416 2.721981 4.570542 2.155825 38 H 6.851465 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876082 4.619404 2.667717 3.397234 40 H 3.756365 4.032716 2.677065 4.580231 2.144417 41 H 4.847863 7.102463 6.268452 9.800970 6.920213 42 H 7.580136 9.971446 9.579788 13.920789 10.586198 43 H 6.474694 8.684837 8.601678 13.554868 9.808993 44 H 3.044573 4.662539 4.599583 9.535266 5.743988 45 H 2.631890 3.929966 3.455323 7.854246 4.314614 46 H 2.745157 4.782296 4.140393 8.473096 5.014331 47 H 2.699074 4.526461 4.395795 9.382323 5.560897 48 H 3.427887 5.713591 5.374938 10.150519 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015500 9.053785 8.999349 7.884727 6.674155 27 C 8.706506 9.618785 9.369050 8.138615 7.046368 28 C 10.083497 11.000263 10.732578 9.483796 8.412451 29 C 10.820362 11.833877 11.693959 10.504726 9.356090 30 C 10.279684 11.387058 11.407486 10.316220 9.085434 31 C 8.923716 10.050485 10.126345 9.084727 7.825784 32 H 8.967006 9.530704 9.244656 8.346210 7.705332 33 H 8.978166 10.028481 10.214567 9.380164 8.252414 34 H 5.149003 6.027417 5.843899 4.703083 3.517488 35 H 6.802512 8.064232 8.377823 7.511466 6.139641 36 H 2.909788 4.235112 5.267329 5.289123 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286205 9.086830 8.704975 7.418123 6.423294 42 H 11.894916 12.899767 12.734081 11.525439 10.396523 43 H 10.990629 12.148213 12.253396 11.212084 9.951464 44 H 6.708088 7.877771 8.206549 7.445307 6.197483 45 H 5.310743 6.356178 6.568103 5.796512 4.630755 46 H 6.362601 7.338367 7.212602 6.061784 4.842075 47 H 6.749143 7.894650 8.044829 7.085340 5.784755 48 H 7.780635 8.868280 8.852730 7.736756 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138067 5.137044 5.711972 6.258502 6.254111 33 H 3.394563 4.308486 4.738230 4.449468 3.558647 34 H 3.181728 3.591586 4.973235 5.854997 5.614894 35 H 2.709740 3.938255 4.876731 4.949924 4.039022 36 H 7.234983 8.256502 9.528795 9.938567 9.113654 37 H 8.326347 9.154232 10.513602 11.135870 10.473001 38 H 10.034459 10.646287 12.028677 12.830236 12.335281 39 H 8.100610 8.172232 9.469084 10.584141 10.535683 40 H 5.845237 6.097163 7.445365 8.444281 8.269832 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197832 5.176404 5.237195 4.263600 45 H 3.443742 4.433336 5.668835 6.124745 5.451745 46 H 3.360035 3.611655 4.716530 5.485202 5.324323 47 H 3.995922 4.610994 5.522539 5.912960 5.448122 48 H 2.664140 3.038842 3.795235 4.214872 3.949842 31 32 33 34 35 31 C 0.000000 32 H 5.716774 0.000000 33 H 2.932496 4.152789 0.000000 34 H 4.416178 5.389043 5.246776 0.000000 35 H 2.804371 7.004390 4.399143 3.488489 0.000000 36 H 7.763782 9.349363 8.016315 5.250112 5.199815 37 H 9.098937 9.416098 9.050855 5.696613 6.828918 38 H 10.984156 10.352252 10.832905 7.057460 8.936654 39 H 9.376961 8.350174 9.752577 4.963615 8.037999 40 H 7.066941 7.169678 7.724429 2.690504 5.584983 41 H 3.358331 5.064386 5.007843 3.154413 4.414023 42 H 3.376739 6.941991 5.223248 6.904349 5.947251 43 H 2.129389 6.932761 3.785499 6.532424 4.530595 44 H 2.972094 5.153430 2.541042 3.533793 2.451127 45 H 4.130980 4.682538 3.704998 2.395661 3.255603 46 H 4.353283 7.438527 6.392345 2.552608 3.054035 47 H 4.500940 8.579564 6.691686 3.836880 2.508508 48 H 3.199549 7.594940 5.775256 3.652358 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686115 2.449297 0.000000 39 H 6.304110 4.943526 4.291544 0.000000 40 H 4.768865 4.285825 4.942319 2.465972 0.000000 41 H 8.175718 8.844692 10.138028 7.347775 5.422086 42 H 10.993773 12.213870 13.900901 11.566136 9.465794 43 H 9.610539 11.099394 13.062763 11.485293 9.182103 44 H 5.522527 6.719757 8.685271 7.982798 5.776873 45 H 4.826557 5.503579 7.206838 6.318176 4.271931 46 H 5.799918 6.801969 8.358379 6.287435 3.971006 47 H 5.429640 6.936446 8.818242 7.500037 5.133428 48 H 6.718184 8.072320 9.856937 7.990558 5.625205 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246659 4.715713 0.000000 45 H 4.478377 7.181629 6.118494 1.767061 0.000000 46 H 3.371363 6.436855 6.187907 4.651684 4.332075 47 H 4.720073 6.816388 6.074727 4.766625 4.906482 48 H 3.315717 5.103951 4.705239 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389036 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6625978944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6227454241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000034 0.000005 -0.000003 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000113 0.000005793 0.000002235 2 9 0.000002909 0.000004393 0.000002031 3 9 -0.000002796 -0.000002483 -0.000001322 4 8 -0.000001174 -0.000001331 -0.000000596 5 7 0.000004975 -0.000001248 0.000000001 6 7 0.000004863 -0.000003818 -0.000000937 7 7 0.000007397 -0.000003177 -0.000000222 8 7 -0.000001548 0.000001284 0.000000372 9 7 -0.000003722 -0.000007472 -0.000003395 10 6 0.000006292 -0.000004924 -0.000001104 11 6 0.000006444 -0.000000696 0.000000416 12 6 0.000003059 0.000000418 0.000000561 13 6 0.000000458 0.000000748 0.000000335 14 6 -0.000001208 0.000003228 0.000001180 15 6 -0.000004116 0.000003467 0.000000911 16 6 -0.000000899 0.000003119 0.000001121 17 6 -0.000000271 0.000004059 0.000001526 18 6 -0.000001074 0.000001759 0.000000543 19 6 -0.000003100 -0.000006060 -0.000002585 20 6 -0.000001646 -0.000000217 -0.000000252 21 6 -0.000000881 -0.000000009 -0.000000133 22 6 -0.000001416 -0.000001832 -0.000000919 23 6 -0.000002738 -0.000003986 -0.000001882 24 6 -0.000003509 -0.000004249 -0.000002143 25 6 -0.000002902 -0.000002389 -0.000001290 26 6 0.000000144 0.000000902 0.000000362 27 6 -0.000001208 -0.000000928 -0.000000584 28 6 -0.000001462 -0.000000779 -0.000000353 29 6 -0.000000057 0.000001030 0.000000329 30 6 0.000001441 0.000002744 0.000001154 31 6 0.000001398 0.000002672 0.000001225 32 1 0.000006678 -0.000006783 -0.000001874 33 1 0.000006928 0.000000858 0.000001194 34 1 -0.000001325 -0.000001172 -0.000000653 35 1 -0.000000162 0.000004836 0.000001852 36 1 0.000000163 0.000004960 0.000001955 37 1 0.000000187 0.000001641 0.000000661 38 1 -0.000000776 -0.000001687 -0.000000715 39 1 -0.000004470 -0.000005916 -0.000002837 40 1 -0.000003559 -0.000002558 -0.000001388 41 1 -0.000002376 -0.000002289 -0.000001196 42 1 -0.000000225 0.000001032 0.000000394 43 1 0.000002420 0.000004200 0.000001933 44 1 0.000004067 0.000002348 0.000001375 45 1 0.000003219 0.000000112 0.000000433 46 1 -0.000005143 0.000001779 0.000000081 47 1 -0.000005077 0.000005090 0.000001360 48 1 -0.000004313 0.000003530 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007472 RMS 0.000002833 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 0.000000055 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= 1.12D-10 DEPred=-2.14D-11 R=-5.24D+00 Trust test=-5.24D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-6.34157072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 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A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.090223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902631 8.103281 6.707128 2 9 0 -1.697537 11.031072 3.033331 3 9 0 2.321375 9.169088 -0.074002 4 8 0 1.177221 8.315190 4.492719 5 7 0 1.079587 11.286780 4.980639 6 7 0 2.365605 11.070315 5.324530 7 7 0 2.158103 13.025411 4.211699 8 7 0 -0.480597 7.326316 6.511781 9 7 0 3.577257 4.015164 12.028424 10 6 0 2.968208 12.140240 4.843151 11 6 0 0.976802 12.448672 4.315909 12 6 0 0.046936 10.313836 5.240966 13 6 0 0.063466 9.133598 4.239661 14 6 0 -1.258226 8.319395 4.395985 15 6 0 -1.262759 7.089746 3.487161 16 6 0 -1.428025 7.895486 5.824422 17 6 0 -2.170553 7.374863 8.072372 18 6 0 -0.877251 7.027809 7.795487 19 6 0 2.820834 4.525235 11.312943 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209549 6.270311 10.078508 22 6 0 0.686227 5.659443 10.933968 23 6 0 1.889845 5.153203 10.432469 24 6 0 2.181543 5.265147 9.070339 25 6 0 1.275833 5.875759 8.223205 26 6 0 0.192927 9.629564 2.812042 27 6 0 1.221438 9.171284 1.995195 28 6 0 1.317942 9.627584 0.693814 29 6 0 0.424522 10.533201 0.153496 30 6 0 -0.603790 11.000377 0.960250 31 6 0 -0.697577 10.542478 2.259122 32 1 0 4.028978 12.289543 4.958750 33 1 0 0.036821 12.824732 3.947852 34 1 0 0.991243 7.853599 5.328396 35 1 0 -2.085153 8.975305 4.125424 36 1 0 -2.727368 7.232275 8.982117 37 1 0 -1.127903 6.671755 10.482413 38 1 0 0.464214 5.577285 11.987856 39 1 0 3.110965 4.872888 8.683936 40 1 0 1.495137 5.957189 7.169205 41 1 0 1.937580 8.464194 2.381876 42 1 0 0.535077 10.864598 -0.868045 43 1 0 -1.328192 11.713702 0.596337 44 1 0 -0.907533 10.831543 5.209676 45 1 0 0.199284 9.921129 6.243410 46 1 0 -0.412464 6.452158 3.721730 47 1 0 -2.178390 6.518449 3.627664 48 1 0 -1.197892 7.387579 2.442192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849845 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646903 4.215455 4.784680 0.000000 5 N 5.382703 3.401443 5.619257 3.012963 0.000000 6 N 6.202352 4.664789 5.723702 3.113660 1.348688 7 N 7.487693 4.497988 5.767592 4.819470 2.185704 8 N 2.551095 5.225492 7.390493 2.793357 4.523698 9 N 9.328335 12.568138 13.213965 9.002068 10.430053 10 C 7.364659 5.125903 5.781395 4.238095 2.077062 11 C 6.296852 3.287352 5.642239 4.142114 1.342544 12 C 3.966879 2.903664 5.893420 2.414955 1.442483 13 C 3.993455 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789326 2.437371 3.822638 15 C 3.752949 3.991120 5.463657 2.909701 5.033106 16 C 1.731130 4.206510 7.104327 2.955823 4.301274 17 C 1.711847 6.243679 9.474178 4.990563 5.951917 18 C 2.538372 6.275118 8.760430 4.097131 5.467304 19 C 8.171536 11.458340 12.307613 7.973749 9.425948 20 C 3.975418 7.546988 9.488123 4.770625 6.242809 21 C 4.688142 8.632119 10.857345 6.107839 7.267400 22 C 6.059573 9.846664 11.669049 6.984537 8.201449 23 C 6.748997 10.107715 11.256086 6.766582 8.246195 24 C 6.283995 9.205358 9.943805 5.591603 7.362065 25 C 4.971912 7.896390 8.987926 4.458371 6.311251 26 C 5.204202 2.363694 3.615463 2.349700 2.869730 27 C 6.352235 3.613441 2.343382 2.640545 3.661738 28 C 7.503112 4.066477 1.344111 4.021674 4.602892 29 C 7.741095 3.611712 2.347469 4.931023 4.929331 30 C 6.834065 2.344119 3.602760 4.781273 4.367988 31 C 5.531428 1.355745 4.055088 3.669419 3.334510 32 H 8.284251 6.171220 6.162933 4.913775 3.115271 33 H 6.208548 2.657360 5.895611 4.683307 2.125866 34 H 4.138296 4.753230 5.717138 0.972631 3.451879 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132984 10.547717 6.047579 6.851550 37 H 4.410409 8.649679 11.382973 6.625022 7.512721 38 H 6.752954 10.705161 12.721576 8.011341 9.059697 39 H 7.106796 9.642316 9.786841 5.758047 7.679773 40 H 4.915241 7.283057 7.966368 3.581176 5.776422 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765041 4.498112 2.587686 5.970730 5.889129 43 H 7.270197 2.557605 4.499306 5.745327 5.020137 44 H 3.696781 2.323875 6.411462 3.345484 2.051426 45 H 3.625118 3.890309 6.706603 2.569109 2.057797 46 H 4.223711 4.805388 5.409543 2.567568 5.213889 47 H 3.538264 4.576922 6.401258 3.903424 5.931436 48 H 4.648446 3.724800 4.678700 3.272046 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850562 6.688258 0.000000 9 N 9.807418 12.012482 7.606790 0.000000 10 C 1.318938 1.355924 6.152434 10.863514 0.000000 11 C 2.201354 1.318696 5.760589 11.720465 2.082982 12 C 2.440383 3.587346 3.289154 9.909895 3.468117 13 C 3.198070 4.419784 2.953778 9.960417 4.223934 14 C 4.643480 5.818234 2.463231 10.008117 5.715029 15 C 5.690859 6.889076 3.133061 10.287467 6.726609 16 C 4.972027 6.463538 1.301552 8.865629 6.189321 17 C 6.464033 8.097577 2.300816 7.744369 7.716447 18 C 5.741393 7.617620 1.376351 6.843714 7.045622 19 C 8.882927 11.095939 6.465033 1.159422 9.993409 20 C 6.221096 8.289314 2.455748 5.377765 7.516418 21 C 7.229922 9.255085 3.729632 4.819518 8.483111 22 C 7.972681 10.080318 4.867821 3.501363 9.181842 23 C 7.831322 10.037012 5.070820 2.586418 9.012327 24 C 6.911218 9.155797 4.228667 3.501534 8.108937 25 C 6.047589 8.245490 2.849234 4.820586 7.316599 26 C 3.620620 4.165662 4.409836 11.310034 4.258061 27 C 3.999989 4.543626 5.167241 11.523938 4.469537 28 C 4.962116 4.962522 6.509940 12.848235 5.123848 29 C 5.549404 5.068080 7.178519 13.908215 5.571874 30 C 5.279123 4.722366 6.658333 13.739680 5.397720 31 C 4.365595 4.258218 5.336280 12.502771 4.761095 32 H 2.094546 2.144705 6.883443 10.892644 1.077444 33 H 3.224353 2.147027 6.088844 12.467509 3.140560 34 H 3.498020 5.418138 1.960800 8.143182 4.745434 35 H 5.063217 5.866517 3.314885 10.914361 6.005698 36 H 7.351657 8.954615 3.340567 7.705717 8.582467 37 H 7.625988 9.512551 4.075951 5.620156 8.859105 38 H 8.842431 10.900113 5.825734 3.483232 10.019440 39 H 7.088672 9.347325 4.861778 3.484066 8.221096 40 H 5.504961 7.690653 2.492036 5.631934 6.768352 41 H 3.954020 4.919510 4.919193 10.748874 4.542398 42 H 6.460738 5.753879 8.246991 14.916048 6.337598 43 H 6.034393 5.190923 7.413505 14.629543 6.056106 44 H 3.283845 3.899633 3.763558 10.633517 4.107116 45 H 2.618763 4.195401 2.695795 8.930706 3.814724 46 H 5.622633 7.074994 2.924581 9.531944 6.711244 47 H 6.651821 7.841353 3.442859 10.486499 7.718122 48 H 5.879534 6.795514 4.132774 11.228137 6.760827 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439434 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866902 3.896907 2.549992 1.529058 0.000000 16 C 5.365659 2.892118 2.503784 1.499654 2.477765 17 C 7.054104 4.644532 4.772176 3.903883 4.682899 18 C 6.703038 4.263528 4.238301 3.656494 4.325983 19 C 10.730321 8.835797 8.880957 8.881367 9.192133 20 C 7.544453 5.242667 5.249700 4.912691 5.438174 21 C 8.531537 6.310127 6.508847 6.131031 6.725071 22 C 9.485608 7.381215 7.567782 7.321302 7.829383 23 C 9.563986 7.548520 7.584859 7.508280 7.869334 24 C 8.698220 6.686546 6.541148 6.558203 6.809130 25 C 7.652422 5.486389 5.286963 5.200041 5.508932 26 C 3.289901 2.527689 1.516852 2.516200 3.004244 27 C 4.023287 3.635919 2.525856 3.555030 3.567912 28 C 4.603748 4.771057 3.793516 4.696176 4.572026 29 C 4.615163 5.106177 4.334281 5.072602 5.081104 30 C 3.981995 4.383984 3.832053 4.406839 4.702398 31 C 3.266113 3.081878 2.546893 3.134104 3.707946 32 H 3.123195 4.454180 5.118824 6.635759 7.563461 33 H 1.077242 2.824330 3.702746 4.709143 5.898407 34 H 4.705320 2.636688 1.919508 2.479207 3.009010 35 H 4.634234 2.753525 2.157469 1.089601 2.153845 36 H 7.918659 5.584711 5.821913 4.936883 5.688580 37 H 8.707946 6.489821 6.815570 6.306846 7.009027 38 H 10.312006 8.254064 8.534781 8.253634 8.805214 39 H 9.001490 7.130655 6.869679 7.025295 7.144956 40 H 7.109805 4.979535 4.552086 4.566375 4.737735 41 H 4.532068 3.894882 2.722456 3.780315 3.654166 42 H 5.438547 6.153180 5.413634 6.115881 6.037345 43 H 4.437161 5.042141 4.676266 5.095444 5.453633 44 H 2.639061 1.086283 2.183297 2.663825 4.134524 45 H 3.272349 1.087347 2.157234 2.846552 4.213217 46 H 6.183954 4.175126 2.772162 2.157894 1.088367 47 H 6.752515 4.686126 3.498495 2.163429 1.088348 48 H 5.818485 4.236238 2.805442 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305749 5.195447 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761335 2.479099 3.709100 1.398295 26 C 3.835225 6.191994 5.722686 10.257943 6.734672 27 C 4.828074 7.187824 6.530113 10.533958 7.362849 28 C 6.071543 8.466845 7.874736 11.876807 8.739052 29 C 6.522950 8.911684 8.507785 12.898497 9.517754 30 C 5.829227 8.135193 7.910534 12.682025 9.047035 31 C 4.500165 6.782132 6.560223 11.426202 7.714650 32 H 7.059462 8.501935 7.733305 10.105437 8.039402 33 H 5.474007 7.182286 7.017416 11.440145 8.010586 34 H 2.469950 4.213733 3.203082 7.088033 3.802410 35 H 2.117645 4.259941 4.326792 9.774060 5.691212 36 H 3.478387 1.076109 2.207449 6.598739 2.934316 37 H 4.825399 2.718415 2.721980 4.570542 2.155825 38 H 6.851463 5.050179 4.634599 2.667579 3.396647 39 H 6.157544 5.876081 4.619404 2.667717 3.397234 40 H 3.756370 4.032716 2.677066 4.580232 2.144417 41 H 4.847871 7.102474 6.268466 9.800994 6.920230 42 H 7.580139 9.971445 9.579791 13.920799 10.586204 43 H 6.474691 8.684826 8.601669 13.554856 9.808983 44 H 3.044545 4.662497 4.599536 9.535204 5.743934 45 H 2.631902 3.929974 3.455310 7.854194 4.314583 46 H 2.745154 4.782294 4.140398 8.473120 5.014344 47 H 2.699078 4.526470 4.395811 9.382358 5.560922 48 H 3.427888 5.713594 5.374943 10.150537 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015491 9.053778 8.999347 7.884733 6.674161 27 C 8.706511 9.618791 9.369063 8.138634 7.046386 28 C 10.083501 11.000271 10.732594 9.483819 8.412473 29 C 10.820358 11.833874 11.693966 10.504742 9.356105 30 C 10.279668 11.387044 11.407480 10.316224 9.085440 31 C 8.923698 10.050467 10.126334 9.084725 7.825785 32 H 8.967062 9.530763 9.244720 8.346275 7.705394 33 H 8.978088 10.028405 10.214515 9.380139 8.252394 34 H 5.149006 6.027420 5.843902 4.703087 3.517494 35 H 6.802506 8.064227 8.377822 7.511468 6.139644 36 H 2.909787 4.235109 5.267326 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286219 9.086847 8.704998 7.418150 6.423319 42 H 11.894913 12.899767 12.734090 11.525457 10.396541 43 H 10.990607 12.148192 12.253384 11.212084 9.951465 44 H 6.708021 7.877703 8.206488 7.445259 6.197438 45 H 5.310706 6.356132 6.568054 5.796468 4.630720 46 H 6.362614 7.338384 7.212623 6.061805 4.842092 47 H 6.749169 7.894681 8.044862 7.085371 5.784782 48 H 7.780645 8.868293 8.852745 7.736771 6.467227 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138008 5.136972 5.711867 6.258379 6.253998 33 H 3.394633 4.308581 4.738332 4.449558 3.558711 34 H 3.181729 3.591590 4.973239 5.855001 5.614895 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234981 8.256507 9.528799 9.938565 9.113645 37 H 8.326333 9.154230 10.513599 11.135857 10.472978 38 H 10.034447 10.646291 12.028681 12.830228 12.335261 39 H 8.100621 8.172257 9.469114 10.584164 10.535694 40 H 5.845252 6.097189 7.445394 8.444305 8.269847 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899037 4.197841 5.176415 5.237207 4.263612 45 H 3.443739 4.433328 5.668825 6.124738 5.451741 46 H 3.360050 3.611676 4.716557 5.485230 5.324347 47 H 3.995926 4.611000 5.522548 5.912971 5.448132 48 H 2.664144 3.038843 3.795242 4.214889 3.949863 31 32 33 34 35 31 C 0.000000 32 H 5.716690 0.000000 33 H 2.932547 4.152789 0.000000 34 H 4.416178 5.389070 5.246807 0.000000 35 H 2.804368 7.004370 4.399135 3.488492 0.000000 36 H 7.763772 9.349419 8.016242 5.250122 5.199813 37 H 9.098912 9.416147 9.050756 5.696615 6.828908 38 H 10.984133 10.352308 10.832812 7.057462 8.936646 39 H 9.376966 8.350242 9.752573 4.963619 8.038004 40 H 7.066951 7.169740 7.724438 2.690513 5.584990 41 H 3.358331 5.064338 5.007939 3.154419 4.414021 42 H 3.376739 6.941855 5.223337 6.904352 5.947249 43 H 2.129389 6.932641 3.785539 6.532424 4.530593 44 H 2.972105 5.153433 2.541024 3.533779 2.451124 45 H 4.130978 4.682552 3.704981 2.395648 3.255625 46 H 4.353301 7.438527 6.392392 2.552607 3.054035 47 H 4.500947 8.579553 6.691702 3.836885 2.508506 48 H 3.199565 7.594898 5.775306 3.652350 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686113 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768862 4.285825 4.942320 2.465972 0.000000 41 H 8.175729 8.844701 10.138042 7.347807 5.422117 42 H 10.993771 12.213858 13.900895 11.566163 9.465821 43 H 9.610525 11.099363 13.062735 11.485301 9.182115 44 H 5.522485 6.719684 8.685197 7.982756 5.776843 45 H 4.826566 5.503545 7.206791 6.318132 4.271903 46 H 5.799916 6.801978 8.358397 6.287458 3.971023 47 H 5.429649 6.936469 8.818274 7.500069 5.133452 48 H 6.718187 8.072327 9.856950 7.990575 5.625218 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657839 6.246671 4.715724 0.000000 45 H 4.478367 7.181621 6.118491 1.767061 0.000000 46 H 3.371380 6.436885 6.187931 4.651675 4.332073 47 H 4.720077 6.816400 6.074738 4.766615 4.906494 48 H 3.315709 5.103969 4.705263 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389045 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6635075674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6236550764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000042 -0.000006 0.000004 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000126 0.000005752 0.000002305 2 9 0.000002942 0.000004281 0.000002048 3 9 -0.000002837 -0.000002488 -0.000001254 4 8 -0.000000977 -0.000001415 -0.000000777 5 7 0.000004535 -0.000001491 0.000000211 6 7 0.000004504 -0.000003681 -0.000000885 7 7 0.000007840 -0.000003184 -0.000000351 8 7 -0.000001360 0.000001290 0.000000271 9 7 -0.000003595 -0.000007595 -0.000003309 10 6 0.000006291 -0.000004479 -0.000001214 11 6 0.000006606 -0.000001138 0.000000371 12 6 0.000003271 0.000000778 0.000000642 13 6 0.000000033 0.000000821 0.000000407 14 6 -0.000001098 0.000003175 0.000001008 15 6 -0.000004108 0.000003385 0.000000766 16 6 -0.000000916 0.000003355 0.000001154 17 6 -0.000000235 0.000004161 0.000001598 18 6 -0.000001176 0.000001743 0.000000578 19 6 -0.000003378 -0.000005829 -0.000002818 20 6 -0.000001622 -0.000000244 -0.000000332 21 6 -0.000000855 -0.000000005 -0.000000069 22 6 -0.000001346 -0.000001925 -0.000000861 23 6 -0.000002636 -0.000004057 -0.000001838 24 6 -0.000003439 -0.000004262 -0.000001989 25 6 -0.000003010 -0.000002353 -0.000001269 26 6 0.000000108 0.000000801 0.000000379 27 6 -0.000001361 -0.000000861 -0.000000465 28 6 -0.000001364 -0.000000730 -0.000000637 29 6 -0.000000112 0.000000959 0.000000473 30 6 0.000001333 0.000002748 0.000001280 31 6 0.000001493 0.000002641 0.000001153 32 1 0.000006642 -0.000006840 -0.000001815 33 1 0.000006916 0.000000937 0.000001140 34 1 -0.000001391 -0.000001225 -0.000000592 35 1 -0.000000083 0.000004820 0.000001859 36 1 0.000000127 0.000004929 0.000001898 37 1 0.000000179 0.000001594 0.000000634 38 1 -0.000000773 -0.000001698 -0.000000790 39 1 -0.000004502 -0.000005909 -0.000002825 40 1 -0.000003563 -0.000002544 -0.000001442 41 1 -0.000002302 -0.000002359 -0.000001137 42 1 -0.000000209 0.000001029 0.000000375 43 1 0.000002448 0.000004187 0.000001907 44 1 0.000004240 0.000002419 0.000001458 45 1 0.000003146 0.000000037 0.000000396 46 1 -0.000005129 0.000001790 0.000000083 47 1 -0.000005085 0.000005130 0.000001398 48 1 -0.000004318 0.000003547 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007840 RMS 0.000002834 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 0.000000065 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= -1.58D-10 DEPred=-3.09D-11 R= 5.11D+00 Trust test= 5.11D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-7.75141982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49204 0.50796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 0.00000 -0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 -0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 -0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 -0.00000 0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 -0.00000 0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 -0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 -0.00000 0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 -0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 -0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 -0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60860 -0.00000 -0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 0.00000 1.85417 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 -0.00000 0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 -0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 0.00000 1.95802 A9 2.01149 -0.00000 -0.00000 0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 -0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 -0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 0.00000 1.87797 A17 1.88565 0.00000 -0.00000 0.00000 -0.00000 1.88565 A18 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 -0.00000 0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 -0.00000 0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 0.00000 1.92781 A23 1.86743 0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 -0.00000 0.00000 1.93954 A26 1.91477 -0.00000 -0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 -0.00000 0.00000 1.94188 A28 1.91651 0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 -0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 -0.00000 0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 -0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 -0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 -0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 -0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 -0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 0.00000 2.09873 A53 2.07604 0.00000 -0.00000 0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 -0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 -0.00000 0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A59 2.09449 0.00000 -0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 0.00000 0.00000 -0.00000 0.00000 2.10830 A64 2.08220 -0.00000 -0.00000 0.00000 -0.00000 2.08220 A65 2.09267 0.00000 -0.00000 0.00000 -0.00000 2.09267 A66 2.10371 0.00000 -0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 -0.00000 0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 0.00000 2.08938 A70 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 -0.00000 0.00000 0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 -0.00000 0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 -0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 -0.00000 -0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 -0.00000 -0.00000 0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 -0.00000 0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 -0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 -0.00000 0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 -0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 0.00000 0.00001 0.00000 0.00001 1.24439 D6 -0.85039 -0.00000 0.00001 0.00000 0.00001 -0.85038 D7 -2.93370 0.00000 0.00001 0.00000 0.00001 -2.93369 D8 0.00645 0.00000 0.00000 -0.00000 0.00000 0.00645 D9 3.07605 0.00000 -0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 -0.00000 0.00000 -0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 -0.00000 0.00000 -3.13723 D12 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07198 D13 0.08215 0.00000 0.00000 0.00000 0.00000 0.08215 D14 -1.34686 -0.00000 -0.00002 0.00000 -0.00002 -1.34688 D15 2.79773 -0.00000 -0.00002 0.00000 -0.00002 2.79770 D16 0.75079 -0.00000 -0.00002 0.00000 -0.00002 0.75076 D17 1.70850 -0.00000 -0.00002 0.00000 -0.00002 1.70847 D18 -0.43011 -0.00000 -0.00003 0.00000 -0.00003 -0.43013 D19 -2.47705 -0.00000 -0.00003 0.00000 -0.00003 -2.47707 D20 -0.00288 -0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 -0.00000 -0.00000 0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 -0.00000 0.00000 -3.13499 D24 0.00588 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.01736 D79 -0.00486 -0.00000 0.00000 0.00000 0.00000 -0.00486 D80 3.12306 0.00000 0.00000 0.00000 0.00000 3.12306 D81 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D82 -0.00594 0.00000 0.00000 -0.00000 0.00000 -0.00594 D83 0.00214 -0.00000 -0.00000 -0.00000 -0.00000 0.00214 D84 3.13682 -0.00000 -0.00000 -0.00000 -0.00000 3.13682 D85 0.00444 0.00000 0.00000 -0.00000 0.00000 0.00444 D86 3.13881 0.00000 0.00000 -0.00000 0.00000 3.13881 D87 -3.12365 -0.00000 -0.00000 -0.00000 -0.00000 -3.12365 D88 0.01072 -0.00000 -0.00000 -0.00000 -0.00000 0.01072 D89 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D90 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D91 0.00344 0.00000 -0.00000 0.00000 -0.00000 0.00344 D92 -3.13566 -0.00000 -0.00000 -0.00000 -0.00000 -3.13567 D93 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D94 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D95 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 -0.00000 0.00000 -0.00000 0.00000 0.00537 D101 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 -0.00000 0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 -0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 -0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 -0.00000 0.00000 -3.11948 D108 0.00117 0.00000 -0.00000 0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00094 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.505077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902629 8.103291 6.707136 2 9 0 -1.697548 11.031068 3.033317 3 9 0 2.321376 9.169076 -0.073995 4 8 0 1.177220 8.315208 4.492728 5 7 0 1.079584 11.286790 4.980642 6 7 0 2.365592 11.070331 5.324573 7 7 0 2.158123 13.025402 4.211691 8 7 0 -0.480596 7.326324 6.511785 9 7 0 3.577260 4.015143 12.028407 10 6 0 2.968210 12.140244 4.843186 11 6 0 0.976819 12.448667 4.315882 12 6 0 0.046924 10.313853 5.240962 13 6 0 0.063461 9.133610 4.239664 14 6 0 -1.258227 8.319402 4.395990 15 6 0 -1.262756 7.089751 3.487168 16 6 0 -1.428024 7.895495 5.824428 17 6 0 -2.170550 7.374870 8.072378 18 6 0 -0.877248 7.027815 7.795491 19 6 0 2.820837 4.525220 11.312930 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209548 6.270300 10.078507 22 6 0 0.686228 5.659427 10.933962 23 6 0 1.889849 5.153193 10.432461 24 6 0 2.181548 5.265149 9.070332 25 6 0 1.275837 5.875766 8.223202 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221436 9.171284 1.995199 28 6 0 1.317941 9.627574 0.693815 29 6 0 0.424517 10.533182 0.153488 30 6 0 -0.603798 11.000361 0.960237 31 6 0 -0.697585 10.542472 2.259113 32 1 0 4.028976 12.289548 4.958812 33 1 0 0.036849 12.824719 3.947791 34 1 0 0.991240 7.853617 5.328405 35 1 0 -2.085157 8.975309 4.125428 36 1 0 -2.727364 7.232281 8.982123 37 1 0 -1.127903 6.671739 10.482415 38 1 0 0.464215 5.577259 11.987850 39 1 0 3.110970 4.872894 8.683927 40 1 0 1.495142 5.957204 7.169203 41 1 0 1.937581 8.464200 2.381888 42 1 0 0.535072 10.864572 -0.868055 43 1 0 -1.328203 11.713680 0.596317 44 1 0 -0.907542 10.831564 5.209658 45 1 0 0.199259 9.921151 6.243409 46 1 0 -0.412456 6.452169 3.721737 47 1 0 -2.178383 6.518449 3.627676 48 1 0 -1.197894 7.387582 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646900 4.215456 4.784679 0.000000 5 N 5.382701 3.401460 5.619263 3.012954 0.000000 6 N 6.202335 4.664815 5.723746 3.113662 1.348688 7 N 7.487699 4.498014 5.767583 4.819448 2.185705 8 N 2.551095 5.225499 7.390485 2.793355 4.523698 9 N 9.328335 12.568152 13.213948 9.002067 10.430063 10 C 7.364649 5.125933 5.781428 4.238085 2.077062 11 C 6.296864 3.287369 5.642214 4.142091 1.342544 12 C 3.966878 2.903666 5.893421 2.414954 1.442483 13 C 3.993453 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752951 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301273 17 C 1.711847 6.243688 9.474174 4.990560 5.951917 18 C 2.538372 6.275128 8.760423 4.097128 5.467306 19 C 8.171536 11.458353 12.307597 7.973747 9.425957 20 C 3.975418 7.546999 9.488113 4.770622 6.242813 21 C 4.688143 8.632135 10.857337 6.107839 7.267410 22 C 6.059573 9.846681 11.669039 6.984536 8.201461 23 C 6.748997 10.107728 11.256072 6.766580 8.246203 24 C 6.283995 9.205365 9.943788 5.591600 7.362068 25 C 4.971911 7.896396 8.987910 4.458367 6.311251 26 C 5.204202 2.363694 3.615463 2.349699 2.869737 27 C 6.352234 3.613441 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021672 4.602901 29 C 7.741096 3.611712 2.347469 4.931022 4.929346 30 C 6.834068 2.344119 3.602760 4.781272 4.368005 31 C 5.531432 1.355745 4.055088 3.669419 3.334525 32 H 8.284234 6.171254 6.162986 4.913769 3.115271 33 H 6.208575 2.657363 5.895554 4.683278 2.125866 34 H 4.138291 4.753231 5.717134 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011225 36 H 2.442323 7.132994 10.547712 6.047576 6.851550 37 H 4.410411 8.649699 11.382970 6.625022 7.512735 38 H 6.752956 10.705181 12.721568 8.011341 9.059712 39 H 7.106796 9.642320 9.786819 5.758043 7.679773 40 H 4.915240 7.283057 7.966349 3.581169 5.776415 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889144 43 H 7.270202 2.557605 4.499306 5.745326 5.020157 44 H 3.696794 2.323870 6.411457 3.345485 2.051426 45 H 3.625103 3.890307 6.706609 2.569113 2.057796 46 H 4.223715 4.805382 5.409529 2.567569 5.213884 47 H 3.538266 4.576920 6.401252 3.903425 5.931437 48 H 4.648446 3.724791 4.678698 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688255 0.000000 9 N 9.807405 12.012483 7.606789 0.000000 10 C 1.318938 1.355924 6.152422 10.863498 0.000000 11 C 2.201354 1.318696 5.760593 11.720480 2.082982 12 C 2.440383 3.587347 3.289164 9.909916 3.468117 13 C 3.198081 4.419778 2.953779 9.960422 4.223938 14 C 4.643483 5.818234 2.463230 10.008116 5.715032 15 C 5.690868 6.889071 3.133057 10.287455 6.726614 16 C 4.972017 6.463537 1.301552 8.865628 6.189313 17 C 6.464011 8.097581 2.300816 7.744369 7.716432 18 C 5.741374 7.617621 1.376351 6.843714 7.045607 19 C 8.882913 11.095940 6.465033 1.159422 9.993393 20 C 6.221078 8.289314 2.455748 5.377765 7.516402 21 C 7.229905 9.255095 3.729633 4.819518 8.483099 22 C 7.972665 10.080327 4.867821 3.501363 9.181829 23 C 7.831307 10.037012 5.070819 2.586418 9.012310 24 C 6.911202 9.155788 4.228666 3.501534 8.108916 25 C 6.047571 8.245480 2.849232 4.820586 7.316578 26 C 3.620650 4.165661 4.409836 11.310034 4.258083 27 C 4.000025 4.543616 5.167236 11.523930 4.469560 28 C 4.962161 4.962519 6.509935 12.848225 5.123883 29 C 5.549452 5.068092 7.178516 13.908210 5.571919 30 C 5.279166 4.722389 6.658333 13.739683 5.397765 31 C 4.365631 4.258236 5.336282 12.502777 4.761130 32 H 2.094545 2.144705 6.883426 10.892612 1.077444 33 H 3.224353 2.147027 6.088855 12.467538 3.140560 34 H 3.498014 5.418120 1.960797 8.143181 4.745421 35 H 5.063223 5.866526 3.314886 10.914362 6.005706 36 H 7.351632 8.954622 3.340567 7.705719 8.582451 37 H 7.625972 9.512569 4.075953 5.620156 8.859096 38 H 8.842416 10.900128 5.825735 3.483232 10.019430 39 H 7.088658 9.347309 4.861776 3.484065 8.221073 40 H 5.504944 7.690633 2.492033 5.631934 6.768328 41 H 3.954049 4.919490 4.919186 10.748860 4.542409 42 H 6.460787 5.753894 8.246987 14.916042 6.337647 43 H 6.034436 5.190955 7.413507 14.629549 6.056155 44 H 3.283842 3.899637 3.763579 10.633550 4.107116 45 H 2.618754 4.195402 2.695803 8.930734 3.814720 46 H 5.622637 7.074979 2.924578 9.531931 6.711240 47 H 6.651826 7.841352 3.442851 10.486479 7.718126 48 H 5.879554 6.795511 4.132772 11.228127 6.760840 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439423 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054119 4.644538 4.772176 3.903883 4.682897 18 C 6.703049 4.263539 4.238303 3.656494 4.325979 19 C 10.730335 8.835818 8.880962 8.881366 9.192122 20 C 7.544465 5.242682 5.249703 4.912690 5.438167 21 C 8.531560 6.310146 6.508853 6.131032 6.725064 22 C 9.485632 7.381237 7.567788 7.321302 7.829375 23 C 9.564000 7.548540 7.584863 7.508279 7.869324 24 C 8.698223 6.686562 6.541149 6.558200 6.809120 25 C 7.652424 5.486402 5.286963 5.200038 5.508923 26 C 3.289887 2.527690 1.516852 2.516200 3.004240 27 C 4.023263 3.635920 2.525856 3.555029 3.567907 28 C 4.603727 4.771059 3.793516 4.696174 4.572019 29 C 4.615153 5.106179 4.334281 5.072600 5.081095 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118831 6.635763 7.563468 33 H 1.077242 2.824330 3.702727 4.709139 5.898390 34 H 4.705305 2.636691 1.919509 2.479205 3.009010 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918677 5.584716 5.821914 4.936883 5.688578 37 H 8.707977 6.489842 6.815577 6.306849 7.009022 38 H 10.312036 8.254087 8.534789 8.253635 8.805205 39 H 9.001486 7.130668 6.869678 7.025291 7.144945 40 H 7.109795 4.979542 4.552084 4.566370 4.737726 41 H 4.532038 3.894882 2.722456 3.780313 3.654164 42 H 5.438538 6.153183 5.413634 6.115879 6.037336 43 H 4.437172 5.042143 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183298 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213215 46 H 6.183937 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257943 6.734673 27 C 4.828071 7.187821 6.530109 10.533950 7.362844 28 C 6.071541 8.466843 7.874732 11.876798 8.739047 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047038 31 C 4.500166 6.782136 6.560227 11.426208 7.714654 32 H 7.059451 8.501910 7.733280 10.105405 8.039374 33 H 5.474017 7.182317 7.017440 11.440173 8.010611 34 H 2.469946 4.213727 3.203078 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677066 4.580232 2.144417 41 H 4.847867 7.102469 6.268458 9.800981 6.920221 42 H 7.580137 9.971446 9.579790 13.920794 10.586201 43 H 6.474692 8.684832 8.601674 13.554862 9.808988 44 H 3.044560 4.662519 4.599560 9.535236 5.743962 45 H 2.631896 3.929970 3.455317 7.854221 4.314600 46 H 2.745155 4.782295 4.140395 8.473107 5.014337 47 H 2.699076 4.526465 4.395803 9.382340 5.560909 48 H 3.427887 5.713592 5.374941 10.150527 6.475025 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053781 8.999348 7.884730 6.674158 27 C 8.706508 9.618788 9.369056 8.138624 7.046377 28 C 10.083499 11.000267 10.732585 9.483807 8.412461 29 C 10.820360 11.833875 11.693963 10.504734 9.356097 30 C 10.279676 11.387051 11.407483 10.316222 9.085437 31 C 8.923707 10.050477 10.126340 9.084726 7.825784 32 H 8.967035 9.530734 9.244689 8.346243 7.705363 33 H 8.978129 10.028445 10.214542 9.380152 8.252405 34 H 5.149005 6.027418 5.843900 4.703085 3.517491 35 H 6.802509 8.064230 8.377823 7.511467 6.139642 36 H 2.909788 4.235111 5.267328 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286212 9.086838 8.704986 7.418136 6.423306 42 H 11.894915 12.899767 12.734085 11.525447 10.396531 43 H 10.990619 12.148203 12.253390 11.212084 9.951464 44 H 6.708056 7.877739 8.206520 7.445284 6.197462 45 H 5.310726 6.356156 6.568079 5.796491 4.630738 46 H 6.362607 7.338375 7.212612 6.061794 4.842083 47 H 6.749156 7.894665 8.044845 7.085355 5.784768 48 H 7.780640 8.868286 8.852737 7.736763 6.467220 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138038 5.137008 5.711919 6.258441 6.254055 33 H 3.394597 4.308533 4.738280 4.449512 3.558678 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234982 8.256504 9.528797 9.938566 9.113650 37 H 8.326341 9.154231 10.513600 11.135864 10.472990 38 H 10.034453 10.646289 12.028679 12.830232 12.335271 39 H 8.100615 8.172244 9.469098 10.584152 10.535688 40 H 5.845244 6.097175 7.445379 8.444292 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237200 4.263606 45 H 3.443741 4.433332 5.668830 6.124742 5.451743 46 H 3.360042 3.611665 4.716543 5.485216 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716732 0.000000 33 H 2.932521 4.152789 0.000000 34 H 4.416178 5.389056 5.246791 0.000000 35 H 2.804369 7.004380 4.399139 3.488491 0.000000 36 H 7.763777 9.349391 8.016279 5.250117 5.199814 37 H 9.098925 9.416123 9.050808 5.696614 6.828913 38 H 10.984145 10.352281 10.832860 7.057461 8.936650 39 H 9.376963 8.350208 9.752576 4.963617 8.038001 40 H 7.066946 7.169709 7.724434 2.690508 5.584986 41 H 3.358331 5.064362 5.007890 3.154416 4.414022 42 H 3.376739 6.941923 5.223292 6.904350 5.947250 43 H 2.129389 6.932701 3.785518 6.532424 4.530594 44 H 2.972099 5.153432 2.541033 3.533786 2.451126 45 H 4.130979 4.682545 3.704990 2.395655 3.255614 46 H 4.353291 7.438526 6.392368 2.552607 3.054035 47 H 4.500944 8.579558 6.691694 3.836882 2.508507 48 H 3.199557 7.594919 5.775280 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175723 8.844696 10.138035 7.347790 5.422101 42 H 10.993772 12.213864 13.900898 11.566149 9.465807 43 H 9.610532 11.099379 13.062750 11.485297 9.182109 44 H 5.522507 6.719722 8.685235 7.982777 5.776859 45 H 4.826562 5.503563 7.206815 6.318155 4.271918 46 H 5.799917 6.801973 8.358388 6.287446 3.971013 47 H 5.429644 6.936457 8.818257 7.500052 5.133439 48 H 6.718185 8.072323 9.856943 7.990566 5.625211 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715718 0.000000 45 H 4.478372 7.181625 6.118493 1.767061 0.000000 46 H 3.371371 6.436870 6.187919 4.651680 4.332074 47 H 4.720075 6.816394 6.074733 4.766620 4.906488 48 H 3.315713 5.103960 4.705251 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630516895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231992085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000022 0.000003 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2110 333. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3327 2859. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000119 0.000005784 0.000002240 2 9 0.000002935 0.000004343 0.000002030 3 9 -0.000002808 -0.000002486 -0.000001307 4 8 -0.000001106 -0.000001349 -0.000000645 5 7 0.000004907 -0.000001143 0.000000025 6 7 0.000004691 -0.000003832 -0.000000930 7 7 0.000007361 -0.000003092 -0.000000340 8 7 -0.000001484 0.000001287 0.000000340 9 7 -0.000003673 -0.000007518 -0.000003360 10 6 0.000006340 -0.000004896 -0.000001052 11 6 0.000006468 -0.000000939 0.000000410 12 6 0.000003184 0.000000571 0.000000610 13 6 0.000000266 0.000000758 0.000000303 14 6 -0.000001157 0.000003219 0.000001124 15 6 -0.000004115 0.000003426 0.000000839 16 6 -0.000000928 0.000003216 0.000001140 17 6 -0.000000242 0.000004103 0.000001554 18 6 -0.000001076 0.000001738 0.000000553 19 6 -0.000003191 -0.000005983 -0.000002659 20 6 -0.000001650 -0.000000221 -0.000000277 21 6 -0.000000864 -0.000000001 -0.000000127 22 6 -0.000001416 -0.000001856 -0.000000888 23 6 -0.000002699 -0.000004008 -0.000001907 24 6 -0.000003474 -0.000004255 -0.000002095 25 6 -0.000002951 -0.000002380 -0.000001261 26 6 0.000000183 0.000000843 0.000000320 27 6 -0.000001326 -0.000000883 -0.000000480 28 6 -0.000001369 -0.000000817 -0.000000428 29 6 -0.000000101 0.000001029 0.000000364 30 6 0.000001344 0.000002776 0.000001235 31 6 0.000001445 0.000002638 0.000001216 32 1 0.000006718 -0.000006793 -0.000001848 33 1 0.000006993 0.000000883 0.000001202 34 1 -0.000001345 -0.000001200 -0.000000624 35 1 -0.000000124 0.000004823 0.000001857 36 1 0.000000135 0.000004944 0.000001947 37 1 0.000000188 0.000001618 0.000000651 38 1 -0.000000770 -0.000001693 -0.000000738 39 1 -0.000004491 -0.000005913 -0.000002824 40 1 -0.000003560 -0.000002555 -0.000001413 41 1 -0.000002361 -0.000002303 -0.000001187 42 1 -0.000000212 0.000001039 0.000000361 43 1 0.000002440 0.000004194 0.000001917 44 1 0.000004129 0.000002377 0.000001415 45 1 0.000003185 0.000000078 0.000000416 46 1 -0.000005138 0.000001784 0.000000082 47 1 -0.000005084 0.000005108 0.000001379 48 1 -0.000004316 0.000003539 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007518 RMS 0.000002834 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 0.000000021 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= 6.37D-12 DEPred=-2.51D-11 R=-2.54D-01 Trust test=-2.54D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-7.70750036D-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= 2.22221172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 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 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.685809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902630 8.103285 6.707131 2 9 0 -1.697540 11.031071 3.033327 3 9 0 2.321375 9.169083 -0.073999 4 8 0 1.177221 8.315196 4.492722 5 7 0 1.079587 11.286784 4.980640 6 7 0 2.365601 11.070320 5.324542 7 7 0 2.158109 13.025409 4.211696 8 7 0 -0.480596 7.326320 6.511783 9 7 0 3.577258 4.015157 12.028418 10 6 0 2.968209 12.140242 4.843160 11 6 0 0.976807 12.448671 4.315900 12 6 0 0.046933 10.313842 5.240964 13 6 0 0.063465 9.133602 4.239662 14 6 0 -1.258226 8.319398 4.395987 15 6 0 -1.262758 7.089748 3.487164 16 6 0 -1.428024 7.895490 5.824425 17 6 0 -2.170553 7.374865 8.072374 18 6 0 -0.877250 7.027811 7.795489 19 6 0 2.820835 4.525230 11.312939 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209550 6.270305 10.078507 22 6 0 0.686226 5.659436 10.933966 23 6 0 1.889846 5.153199 10.432466 24 6 0 2.181545 5.265149 9.070337 25 6 0 1.275835 5.875762 8.223205 26 6 0 0.192926 9.629564 2.812042 27 6 0 1.221437 9.171284 1.995196 28 6 0 1.317942 9.627580 0.693814 29 6 0 0.424520 10.533194 0.153494 30 6 0 -0.603792 11.000371 0.960246 31 6 0 -0.697580 10.542476 2.259119 32 1 0 4.028977 12.289545 4.958768 33 1 0 0.036830 12.824728 3.947833 34 1 0 0.991242 7.853605 5.328399 35 1 0 -2.085154 8.975307 4.125426 36 1 0 -2.727367 7.232277 8.982119 37 1 0 -1.127904 6.671747 10.482413 38 1 0 0.464213 5.577273 11.987854 39 1 0 3.110968 4.872892 8.683933 40 1 0 1.495140 5.957196 7.169205 41 1 0 1.937580 8.464196 2.381880 42 1 0 0.535075 10.864588 -0.868048 43 1 0 -1.328195 11.713695 0.596330 44 1 0 -0.907536 10.831551 5.209671 45 1 0 0.199276 9.921137 6.243410 46 1 0 -0.412461 6.452162 3.721733 47 1 0 -2.178388 6.518449 3.627669 48 1 0 -1.197893 7.387580 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849846 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646902 4.215455 4.784679 0.000000 5 N 5.382703 3.401448 5.619259 3.012961 0.000000 6 N 6.202348 4.664796 5.723715 3.113661 1.348688 7 N 7.487696 4.497996 5.767589 4.819463 2.185704 8 N 2.551095 5.225494 7.390490 2.793356 4.523698 9 N 9.328335 12.568142 13.213959 9.002068 10.430057 10 C 7.364656 5.125912 5.781404 4.238092 2.077062 11 C 6.296856 3.287357 5.642231 4.142107 1.342544 12 C 3.966879 2.903664 5.893420 2.414955 1.442483 13 C 3.993454 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789325 2.437371 3.822639 15 C 3.752949 3.991119 5.463655 2.909702 5.033106 16 C 1.731130 4.206511 7.104325 2.955822 4.301274 17 C 1.711847 6.243682 9.474177 4.990562 5.951918 18 C 2.538372 6.275121 8.760427 4.097130 5.467306 19 C 8.171536 11.458344 12.307607 7.973748 9.425952 20 C 3.975418 7.546991 9.488119 4.770624 6.242812 21 C 4.688142 8.632124 10.857342 6.107840 7.267406 22 C 6.059573 9.846670 11.669046 6.984537 8.201455 23 C 6.748997 10.107719 11.256081 6.766581 8.246199 24 C 6.283995 9.205360 9.943799 5.591602 7.362066 25 C 4.971912 7.896391 8.987920 4.458370 6.311251 26 C 5.204202 2.363694 3.615463 2.349699 2.869732 27 C 6.352235 3.613441 2.343382 2.640545 3.661739 28 C 7.503111 4.066477 1.344111 4.021673 4.602895 29 C 7.741095 3.611712 2.347469 4.931022 4.929336 30 C 6.834066 2.344119 3.602760 4.781272 4.367993 31 C 5.531429 1.355745 4.055088 3.669419 3.334515 32 H 8.284247 6.171230 6.162948 4.913773 3.115271 33 H 6.208557 2.657361 5.895594 4.683298 2.125866 34 H 4.138295 4.753230 5.717136 0.972631 3.451877 35 H 2.844977 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132987 10.547715 6.047578 6.851552 37 H 4.410409 8.649687 11.382973 6.625023 7.512729 38 H 6.752955 10.705168 12.721574 8.011342 9.059704 39 H 7.106796 9.642317 9.786833 5.758045 7.679772 40 H 4.915241 7.283056 7.966360 3.581173 5.776419 41 H 6.501207 4.497481 2.583701 2.248555 3.931502 42 H 8.765042 4.498112 2.587686 5.970729 5.889133 43 H 7.270199 2.557605 4.499306 5.745326 5.020143 44 H 3.696786 2.323873 6.411461 3.345485 2.051426 45 H 3.625114 3.890308 6.706604 2.569110 2.057796 46 H 4.223713 4.805386 5.409538 2.567568 5.213887 47 H 3.538264 4.576921 6.401256 3.903424 5.931437 48 H 4.648446 3.724796 4.678699 3.272048 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850559 6.688257 0.000000 9 N 9.807415 12.012484 7.606789 0.000000 10 C 1.318938 1.355924 6.152431 10.863511 0.000000 11 C 2.201354 1.318696 5.760591 11.720471 2.082982 12 C 2.440383 3.587346 3.289158 9.909902 3.468117 13 C 3.198073 4.419782 2.953778 9.960419 4.223935 14 C 4.643481 5.818234 2.463230 10.008117 5.715030 15 C 5.690861 6.889074 3.133059 10.287463 6.726611 16 C 4.972024 6.463538 1.301552 8.865629 6.189319 17 C 6.464028 8.097579 2.300816 7.744369 7.716443 18 C 5.741388 7.617621 1.376351 6.843714 7.045619 19 C 8.882924 11.095941 6.465033 1.159422 9.993406 20 C 6.221092 8.289315 2.455748 5.377765 7.516415 21 C 7.229919 9.255091 3.729632 4.819518 8.483110 22 C 7.972679 10.080323 4.867821 3.501363 9.181841 23 C 7.831319 10.037014 5.070820 2.586418 9.012323 24 C 6.911213 9.155795 4.228666 3.501534 8.108931 25 C 6.047584 8.245487 2.849233 4.820586 7.316593 26 C 3.620629 4.165661 4.409836 11.310034 4.258067 27 C 3.999999 4.543622 5.167239 11.523935 4.469544 28 C 4.962130 4.962521 6.509938 12.848231 5.123858 29 C 5.549418 5.068083 7.178518 13.908213 5.571887 30 C 5.279136 4.722373 6.658333 13.739681 5.397733 31 C 4.365606 4.258224 5.336281 12.502773 4.761106 32 H 2.094546 2.144705 6.883438 10.892635 1.077444 33 H 3.224353 2.147026 6.088848 12.467519 3.140560 34 H 3.498019 5.418133 1.960799 8.143182 4.745430 35 H 5.063219 5.866520 3.314885 10.914362 6.005700 36 H 7.351651 8.954619 3.340567 7.705718 8.582464 37 H 7.625986 9.512561 4.075952 5.620156 8.859106 38 H 8.842430 10.900121 5.825734 3.483232 10.019441 39 H 7.088667 9.347320 4.861777 3.484066 8.221088 40 H 5.504955 7.690646 2.492035 5.631934 6.768343 41 H 3.954029 4.919504 4.919190 10.748869 4.542401 42 H 6.460752 5.753884 8.246989 14.916046 6.337612 43 H 6.034406 5.190932 7.413505 14.629545 6.056121 44 H 3.283844 3.899634 3.763565 10.633528 4.107116 45 H 2.618760 4.195402 2.695798 8.930715 3.814723 46 H 5.622634 7.074989 2.924580 9.531940 6.711242 47 H 6.651822 7.841353 3.442856 10.486492 7.718123 48 H 5.879540 6.795513 4.132773 11.228134 6.760831 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365661 2.892119 2.503784 1.499654 2.477765 17 C 7.054110 4.644535 4.772176 3.903883 4.682898 18 C 6.703043 4.263532 4.238302 3.656494 4.325981 19 C 10.730327 8.835805 8.880959 8.881367 9.192129 20 C 7.544458 5.242673 5.249702 4.912690 5.438172 21 C 8.531547 6.310134 6.508849 6.131031 6.725068 22 C 9.485618 7.381224 7.567785 7.321302 7.829380 23 C 9.563992 7.548527 7.584860 7.508279 7.869331 24 C 8.698221 6.686551 6.541148 6.558202 6.809127 25 C 7.652423 5.486393 5.286963 5.200040 5.508929 26 C 3.289897 2.527690 1.516852 2.516200 3.004242 27 C 4.023279 3.635920 2.525856 3.555030 3.567910 28 C 4.603741 4.771058 3.793516 4.696175 4.572024 29 C 4.615160 5.106177 4.334281 5.072601 5.081101 30 C 3.981995 4.383984 3.832053 4.406838 4.702395 31 C 3.266113 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118826 6.635760 7.563463 33 H 1.077242 2.824330 3.702740 4.709142 5.898402 34 H 4.705315 2.636690 1.919508 2.479206 3.009010 35 H 4.634236 2.753525 2.157469 1.089601 2.153845 36 H 7.918666 5.584713 5.821914 4.936883 5.688579 37 H 8.707959 6.489830 6.815573 6.306847 7.009025 38 H 10.312019 8.254073 8.534784 8.253634 8.805211 39 H 9.001488 7.130658 6.869678 7.025293 7.144952 40 H 7.109801 4.979537 4.552085 4.566373 4.737732 41 H 4.532059 3.894882 2.722456 3.780314 3.654165 42 H 5.438544 6.153181 5.413634 6.115880 6.037341 43 H 4.437164 5.042141 4.676266 5.095443 5.453630 44 H 2.639062 1.086283 2.183297 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183948 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722686 10.257943 6.734672 27 C 4.828073 7.187823 6.530111 10.533955 7.362847 28 C 6.071542 8.466844 7.874734 11.876804 8.739050 29 C 6.522949 8.911684 8.507785 12.898495 9.517753 30 C 5.829227 8.135195 7.910535 12.682026 9.047036 31 C 4.500165 6.782133 6.560224 11.426204 7.714651 32 H 7.059458 8.501929 7.733298 10.105429 8.039395 33 H 5.474010 7.182296 7.017425 11.440155 8.010595 34 H 2.469948 4.213731 3.203081 7.088032 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718415 2.721980 4.570542 2.155825 38 H 6.851463 5.050179 4.634599 2.667579 3.396647 39 H 6.157543 5.876081 4.619404 2.667717 3.397234 40 H 3.756369 4.032716 2.677066 4.580232 2.144417 41 H 4.847869 7.102472 6.268463 9.800990 6.920227 42 H 7.580138 9.971446 9.579791 13.920797 10.586203 43 H 6.474691 8.684828 8.601671 13.554858 9.808985 44 H 3.044550 4.662505 4.599544 9.535215 5.743944 45 H 2.631901 3.929974 3.455313 7.854203 4.314589 46 H 2.745155 4.782294 4.140397 8.473115 5.014341 47 H 2.699078 4.526467 4.395808 9.382352 5.560917 48 H 3.427888 5.713593 5.374942 10.150533 6.475028 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015493 9.053779 8.999348 7.884731 6.674160 27 C 8.706510 9.618790 9.369061 8.138631 7.046383 28 C 10.083501 11.000270 10.732591 9.483815 8.412468 29 C 10.820359 11.833875 11.693965 10.504739 9.356102 30 C 10.279672 11.387047 11.407481 10.316223 9.085438 31 C 8.923701 10.050471 10.126336 9.084725 7.825784 32 H 8.967056 9.530757 9.244712 8.346266 7.705385 33 H 8.978103 10.028419 10.214524 9.380144 8.252398 34 H 5.149006 6.027420 5.843901 4.703086 3.517492 35 H 6.802507 8.064228 8.377822 7.511467 6.139643 36 H 2.909787 4.235110 5.267327 5.289120 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286217 9.086844 8.704994 7.418145 6.423314 42 H 11.894914 12.899767 12.734088 11.525453 10.396537 43 H 10.990612 12.148196 12.253386 11.212083 9.951464 44 H 6.708034 7.877716 8.206499 7.445267 6.197446 45 H 5.310714 6.356141 6.568063 5.796475 4.630726 46 H 6.362612 7.338381 7.212619 6.061801 4.842089 47 H 6.749164 7.894675 8.044856 7.085366 5.784777 48 H 7.780643 8.868290 8.852742 7.736769 6.467225 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138017 5.136983 5.711883 6.258398 6.254015 33 H 3.394622 4.308566 4.738317 4.449544 3.558701 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234981 8.256506 9.528798 9.938565 9.113647 37 H 8.326337 9.154231 10.513600 11.135860 10.472982 38 H 10.034450 10.646290 12.028681 12.830230 12.335265 39 H 8.100618 8.172252 9.469108 10.584159 10.535692 40 H 5.845248 6.097183 7.445388 8.444300 8.269844 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197840 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668827 6.124739 5.451742 46 H 3.360047 3.611672 4.716552 5.485225 5.324342 47 H 3.995925 4.610999 5.522546 5.912969 5.448130 48 H 2.664143 3.038842 3.795241 4.214886 3.949859 31 32 33 34 35 31 C 0.000000 32 H 5.716703 0.000000 33 H 2.932539 4.152789 0.000000 34 H 4.416178 5.389066 5.246802 0.000000 35 H 2.804368 7.004373 4.399136 3.488492 0.000000 36 H 7.763774 9.349413 8.016255 5.250121 5.199813 37 H 9.098917 9.416143 9.050775 5.696616 6.828910 38 H 10.984137 10.352304 10.832829 7.057462 8.936648 39 H 9.376964 8.350231 9.752573 4.963617 8.038003 40 H 7.066948 7.169729 7.724436 2.690511 5.584988 41 H 3.358331 5.064345 5.007924 3.154418 4.414021 42 H 3.376739 6.941875 5.223323 6.904351 5.947249 43 H 2.129389 6.932659 3.785533 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533782 2.451125 45 H 4.130979 4.682550 3.704984 2.395650 3.255622 46 H 4.353297 7.438526 6.392385 2.552607 3.054035 47 H 4.500946 8.579554 6.691700 3.836884 2.508506 48 H 3.199562 7.594905 5.775298 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686113 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175727 8.844699 10.138040 7.347801 5.422111 42 H 10.993771 12.213861 13.900897 11.566157 9.465815 43 H 9.610528 11.099369 13.062741 11.485298 9.182112 44 H 5.522493 6.719699 8.685211 7.982762 5.776847 45 H 4.826566 5.503553 7.206801 6.318139 4.271907 46 H 5.799916 6.801976 8.358393 6.287454 3.971020 47 H 5.429646 6.936464 8.818267 7.500063 5.133448 48 H 6.718186 8.072325 9.856948 7.990572 5.625216 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246669 4.715723 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371377 6.436879 6.187927 4.651677 4.332073 47 H 4.720076 6.816398 6.074736 4.766617 4.906492 48 H 3.315710 5.103966 4.705259 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633694160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235169276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000014 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1098 588. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000111 0.000005776 0.000002274 2 9 0.000002936 0.000004318 0.000002030 3 9 -0.000002812 -0.000002490 -0.000001290 4 8 -0.000001053 -0.000001377 -0.000000674 5 7 0.000004715 -0.000001383 0.000000129 6 7 0.000004517 -0.000003701 -0.000000867 7 7 0.000007645 -0.000003114 -0.000000387 8 7 -0.000001459 0.000001296 0.000000316 9 7 -0.000003693 -0.000007520 -0.000003393 10 6 0.000006331 -0.000004685 -0.000001127 11 6 0.000006582 -0.000001112 0.000000416 12 6 0.000003291 0.000000678 0.000000632 13 6 0.000000152 0.000000813 0.000000325 14 6 -0.000001126 0.000003222 0.000001074 15 6 -0.000004117 0.000003410 0.000000810 16 6 -0.000000892 0.000003241 0.000001158 17 6 -0.000000233 0.000004121 0.000001593 18 6 -0.000001112 0.000001744 0.000000531 19 6 -0.000003071 -0.000006050 -0.000002536 20 6 -0.000001635 -0.000000231 -0.000000293 21 6 -0.000000862 0.000000002 -0.000000133 22 6 -0.000001498 -0.000001840 -0.000000842 23 6 -0.000002747 -0.000003987 -0.000001928 24 6 -0.000003440 -0.000004244 -0.000002175 25 6 -0.000003013 -0.000002340 -0.000001281 26 6 0.000000124 0.000000845 0.000000351 27 6 -0.000001349 -0.000000868 -0.000000454 28 6 -0.000001375 -0.000000763 -0.000000544 29 6 -0.000000113 0.000001003 0.000000407 30 6 0.000001332 0.000002750 0.000001284 31 6 0.000001498 0.000002619 0.000001173 32 1 0.000006663 -0.000006806 -0.000001827 33 1 0.000006934 0.000000918 0.000001136 34 1 -0.000001360 -0.000001212 -0.000000617 35 1 -0.000000107 0.000004814 0.000001861 36 1 0.000000136 0.000004941 0.000001919 37 1 0.000000189 0.000001603 0.000000647 38 1 -0.000000761 -0.000001710 -0.000000743 39 1 -0.000004469 -0.000005923 -0.000002818 40 1 -0.000003557 -0.000002550 -0.000001408 41 1 -0.000002321 -0.000002330 -0.000001166 42 1 -0.000000212 0.000001027 0.000000371 43 1 0.000002443 0.000004186 0.000001906 44 1 0.000004160 0.000002393 0.000001435 45 1 0.000003164 0.000000068 0.000000384 46 1 -0.000005135 0.000001786 0.000000082 47 1 -0.000005083 0.000005117 0.000001387 48 1 -0.000004319 0.000003541 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007645 RMS 0.000002833 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 0.000000044 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= 2.68D-11 DEPred=-3.69D-12 R=-7.28D+00 Trust test=-7.28D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.98795529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000030 0.000004 NO Predicted change in Energy=-2.113564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902627 8.103301 6.707144 2 9 0 -1.697558 11.031064 3.033303 3 9 0 2.321378 9.169066 -0.073990 4 8 0 1.177219 8.315226 4.492738 5 7 0 1.079580 11.286799 4.980645 6 7 0 2.365578 11.070346 5.324616 7 7 0 2.158142 13.025393 4.211686 8 7 0 -0.480595 7.326331 6.511787 9 7 0 3.577263 4.015123 12.028392 10 6 0 2.968210 12.140248 4.843223 11 6 0 0.976834 12.448661 4.315857 12 6 0 0.046913 10.313869 5.240958 13 6 0 0.063457 9.133620 4.239666 14 6 0 -1.258229 8.319408 4.395994 15 6 0 -1.262753 7.089755 3.487175 16 6 0 -1.428024 7.895503 5.824432 17 6 0 -2.170546 7.374879 8.072383 18 6 0 -0.877246 7.027821 7.795494 19 6 0 2.820840 4.525204 11.312918 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209545 6.270294 10.078506 22 6 0 0.686232 5.659415 10.933958 23 6 0 1.889851 5.153183 10.432453 24 6 0 2.181550 5.265147 9.070324 25 6 0 1.275839 5.875769 8.223199 26 6 0 0.192919 9.629568 2.812041 27 6 0 1.221436 9.171285 1.995203 28 6 0 1.317940 9.627565 0.693816 29 6 0 0.424513 10.533165 0.153481 30 6 0 -0.603805 11.000345 0.960225 31 6 0 -0.697592 10.542466 2.259104 32 1 0 4.028974 12.289554 4.958875 33 1 0 0.036874 12.824707 3.947732 34 1 0 0.991238 7.853634 5.328414 35 1 0 -2.085161 8.975311 4.125430 36 1 0 -2.727359 7.232289 8.982130 37 1 0 -1.127900 6.671730 10.482416 38 1 0 0.464218 5.577241 11.987845 39 1 0 3.110972 4.872894 8.683917 40 1 0 1.495144 5.957213 7.169200 41 1 0 1.937583 8.464207 2.381898 42 1 0 0.535068 10.864547 -0.868064 43 1 0 -1.328213 11.713659 0.596298 44 1 0 -0.907552 10.831583 5.209642 45 1 0 0.199236 9.921171 6.243409 46 1 0 -0.412449 6.452178 3.721743 47 1 0 -2.178376 6.518448 3.627687 48 1 0 -1.197896 7.387584 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849855 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382697 3.401476 5.619270 3.012945 0.000000 6 N 6.202315 4.664840 5.723790 3.113665 1.348688 7 N 7.487702 4.498039 5.767575 4.819427 2.185705 8 N 2.551095 5.225505 7.390479 2.793353 4.523699 9 N 9.328336 12.568166 13.213932 9.002065 10.430073 10 C 7.364637 5.125963 5.781461 4.238076 2.077062 11 C 6.296874 3.287385 5.642189 4.142068 1.342544 12 C 3.966875 2.903668 5.893423 2.414953 1.442483 13 C 3.993451 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789322 2.437372 3.822640 15 C 3.752954 3.991112 5.463645 2.909707 5.033106 16 C 1.731130 4.206518 7.104320 2.955819 4.301272 17 C 1.711847 6.243696 9.474169 4.990556 5.951914 18 C 2.538372 6.275136 8.760416 4.097125 5.467306 19 C 8.171537 11.458367 12.307582 7.973746 9.425966 20 C 3.975418 7.547009 9.488103 4.770620 6.242817 21 C 4.688144 8.632149 10.857330 6.107837 7.267417 22 C 6.059574 9.846696 11.669030 6.984534 8.201470 23 C 6.748998 10.107740 11.256059 6.766578 8.246211 24 C 6.283995 9.205374 9.943772 5.591597 7.362072 25 C 4.971911 7.896402 8.987897 4.458364 6.311253 26 C 5.204202 2.363694 3.615463 2.349699 2.869744 27 C 6.352233 3.613440 2.343382 2.640543 3.661747 28 C 7.503111 4.066477 1.344111 4.021672 4.602910 29 C 7.741097 3.611711 2.347469 4.931021 4.929360 30 C 6.834070 2.344118 3.602760 4.781272 4.368023 31 C 5.531434 1.355745 4.055088 3.669419 3.334540 32 H 8.284216 6.171287 6.163040 4.913764 3.115271 33 H 6.208598 2.657365 5.895500 4.683251 2.125865 34 H 4.138286 4.753232 5.717132 0.972631 3.451865 35 H 2.844978 2.359893 6.090177 3.348694 4.011229 36 H 2.442323 7.133002 10.547708 6.047571 6.851548 37 H 4.410412 8.649716 11.382966 6.625021 7.512743 38 H 6.752957 10.705199 12.721560 8.011339 9.059722 39 H 7.106795 9.642326 9.786801 5.758041 7.679776 40 H 4.915239 7.283059 7.966333 3.581166 5.776414 41 H 6.501202 4.497481 2.583700 2.248553 3.931499 42 H 8.765044 4.498112 2.587686 5.970728 5.889159 43 H 7.270206 2.557605 4.499306 5.745326 5.020176 44 H 3.696804 2.323866 6.411452 3.345486 2.051427 45 H 3.625086 3.890304 6.706614 2.569117 2.057794 46 H 4.223720 4.805377 5.409517 2.567571 5.213880 47 H 3.538269 4.576918 6.401248 3.903427 5.931437 48 H 4.648448 3.724783 4.678696 3.272060 5.180199 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850539 6.688252 0.000000 9 N 9.807393 12.012484 7.606789 0.000000 10 C 1.318938 1.355924 6.152412 10.863483 0.000000 11 C 2.201353 1.318696 5.760597 11.720495 2.082982 12 C 2.440382 3.587346 3.289173 9.909937 3.468117 13 C 3.198091 4.419772 2.953781 9.960427 4.223942 14 C 4.643487 5.818235 2.463230 10.008114 5.715035 15 C 5.690877 6.889067 3.133053 10.287444 6.726619 16 C 4.972007 6.463537 1.301552 8.865628 6.189306 17 C 6.463987 8.097583 2.300816 7.744370 7.716414 18 C 5.741355 7.617620 1.376351 6.843714 7.045591 19 C 8.882900 11.095940 6.465032 1.159422 9.993377 20 C 6.221059 8.289313 2.455748 5.377766 7.516385 21 C 7.229884 9.255101 3.729633 4.819519 8.483082 22 C 7.972647 10.080332 4.867821 3.501363 9.181813 23 C 7.831292 10.037012 5.070819 2.586418 9.012294 24 C 6.911189 9.155781 4.228664 3.501534 8.108899 25 C 6.047557 8.245473 2.849231 4.820586 7.316560 26 C 3.620680 4.165661 4.409836 11.310036 4.258105 27 C 4.000061 4.543607 5.167233 11.523923 4.469584 28 C 4.962205 4.962518 6.509931 12.848216 5.123919 29 C 5.549499 5.068106 7.178514 13.908207 5.571965 30 C 5.279209 4.722411 6.658334 13.739686 5.397809 31 C 4.365665 4.258253 5.336284 12.502783 4.761164 32 H 2.094545 2.144705 6.883410 10.892581 1.077444 33 H 3.224353 2.147027 6.088866 12.467565 3.140560 34 H 3.498009 5.418103 1.960794 8.143181 4.745408 35 H 5.063230 5.866534 3.314886 10.914363 6.005715 36 H 7.351605 8.954625 3.340567 7.705721 8.582431 37 H 7.625950 9.512580 4.075954 5.620156 8.859081 38 H 8.842397 10.900137 5.825735 3.483233 10.019414 39 H 7.088648 9.347298 4.861775 3.484066 8.221056 40 H 5.504932 7.690620 2.492031 5.631934 6.768310 41 H 3.954078 4.919470 4.919180 10.748848 4.542422 42 H 6.460837 5.753910 8.246985 14.916037 6.337696 43 H 6.034478 5.190987 7.413509 14.629556 6.056203 44 H 3.283840 3.899641 3.763598 10.633581 4.107116 45 H 2.618744 4.195403 2.695810 8.930762 3.814714 46 H 5.622643 7.074965 2.924574 9.531918 6.711238 47 H 6.651832 7.841351 3.442843 10.486461 7.718130 48 H 5.879574 6.795510 4.132769 11.228118 6.760854 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439413 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866885 3.896908 2.549992 1.529058 0.000000 16 C 5.365668 2.892123 2.503784 1.499654 2.477765 17 C 7.054131 4.644541 4.772176 3.903883 4.682897 18 C 6.703059 4.263547 4.238305 3.656494 4.325976 19 C 10.730350 8.835838 8.880967 8.881365 9.192112 20 C 7.544476 5.242696 5.249706 4.912689 5.438161 21 C 8.531579 6.310162 6.508857 6.131032 6.725058 22 C 9.485651 7.381255 7.567793 7.321302 7.829367 23 C 9.564013 7.548558 7.584867 7.508277 7.869314 24 C 8.698228 6.686577 6.541152 6.558198 6.809109 25 C 7.652427 5.486415 5.286965 5.200036 5.508914 26 C 3.289874 2.527691 1.516852 2.516199 3.004237 27 C 4.023240 3.635921 2.525855 3.555028 3.567904 28 C 4.603707 4.771061 3.793516 4.696173 4.572014 29 C 4.615144 5.106181 4.334281 5.072598 5.081088 30 C 3.981998 4.383988 3.832053 4.406836 4.702383 31 C 3.266116 3.081882 2.546894 3.134102 3.707935 32 H 3.123194 4.454179 5.118838 6.635767 7.563477 33 H 1.077242 2.824330 3.702709 4.709134 5.898374 34 H 4.705290 2.636694 1.919509 2.479204 3.009010 35 H 4.634246 2.753521 2.157468 1.089601 2.153845 36 H 7.918692 5.584719 5.821913 4.936883 5.688578 37 H 8.708002 6.489858 6.815583 6.306851 7.009018 38 H 10.312060 8.254106 8.534794 8.253636 8.805198 39 H 9.001486 7.130683 6.869680 7.025287 7.144933 40 H 7.109790 4.979553 4.552083 4.566366 4.737716 41 H 4.532010 3.894882 2.722456 3.780312 3.654162 42 H 5.438530 6.153185 5.413634 6.115877 6.037328 43 H 4.437182 5.042146 4.676267 5.095441 5.453617 44 H 2.639072 1.086283 2.183298 2.663836 4.134530 45 H 3.272357 1.087347 2.157234 2.846540 4.213212 46 H 6.183922 4.175126 2.772158 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818465 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014990 2.496361 3.708416 1.398908 22 C 5.964681 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753457 2.446515 2.417699 25 C 4.140565 3.761336 2.479098 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257945 6.734674 27 C 4.828069 7.187818 6.530105 10.533944 7.362839 28 C 6.071539 8.466841 7.874728 11.876790 8.739041 29 C 6.522947 8.911684 8.507783 12.898489 9.517750 30 C 5.829228 8.135200 7.910539 12.682031 9.047040 31 C 4.500168 6.782140 6.560230 11.426214 7.714659 32 H 7.059440 8.501883 7.733255 10.105374 8.039345 33 H 5.474027 7.182345 7.017462 11.440200 8.010635 34 H 2.469942 4.213722 3.203074 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598743 2.934318 37 H 4.825403 2.718417 2.721981 4.570542 2.155825 38 H 6.851465 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876082 4.619404 2.667717 3.397234 40 H 3.756365 4.032716 2.677065 4.580232 2.144417 41 H 4.847863 7.102463 6.268452 9.800970 6.920212 42 H 7.580136 9.971446 9.579788 13.920789 10.586198 43 H 6.474694 8.684837 8.601678 13.554869 9.808993 44 H 3.044573 4.662537 4.599583 9.535267 5.743988 45 H 2.631890 3.929964 3.455323 7.854247 4.314615 46 H 2.745157 4.782296 4.140392 8.473095 5.014330 47 H 2.699074 4.526462 4.395795 9.382322 5.560897 48 H 3.427887 5.713592 5.374938 10.150519 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015499 9.053785 8.999349 7.884728 6.674156 27 C 8.706505 9.618784 9.369050 8.138616 7.046368 28 C 10.083496 11.000263 10.732578 9.483797 8.412452 29 C 10.820361 11.833876 11.693960 10.504727 9.356091 30 C 10.279683 11.387058 11.407486 10.316221 9.085435 31 C 8.923715 10.050485 10.126345 9.084728 7.825785 32 H 8.967004 9.530702 9.244658 8.346214 7.705336 33 H 8.978165 10.028480 10.214568 9.380166 8.252416 34 H 5.149002 6.027416 5.843899 4.703084 3.517489 35 H 6.802512 8.064232 8.377823 7.511466 6.139641 36 H 2.909788 4.235112 5.267329 5.289123 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286205 9.086829 8.704975 7.418123 6.423294 42 H 11.894915 12.899767 12.734081 11.525439 10.396524 43 H 10.990628 12.148212 12.253396 11.212085 9.951465 44 H 6.708086 7.877771 8.206549 7.445309 6.197485 45 H 5.310742 6.356177 6.568103 5.796514 4.630758 46 H 6.362601 7.338366 7.212601 6.061782 4.842073 47 H 6.749144 7.894651 8.044828 7.085338 5.784753 48 H 7.780635 8.868280 8.852729 7.736754 6.467213 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138067 5.137044 5.711972 6.258502 6.254111 33 H 3.394563 4.308485 4.738230 4.449468 3.558647 34 H 3.181728 3.591586 4.973235 5.854997 5.614894 35 H 2.709740 3.938255 4.876731 4.949924 4.039022 36 H 7.234982 8.256502 9.528795 9.938567 9.113654 37 H 8.326346 9.154230 10.513600 11.135869 10.472999 38 H 10.034458 10.646286 12.028676 12.830235 12.335280 39 H 8.100612 8.172233 9.469085 10.584142 10.535684 40 H 5.845239 6.097164 7.445367 8.444282 8.269833 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197832 5.176404 5.237195 4.263600 45 H 3.443742 4.433336 5.668835 6.124745 5.451745 46 H 3.360035 3.611656 4.716531 5.485203 5.324323 47 H 3.995922 4.610994 5.522539 5.912960 5.448122 48 H 2.664140 3.038842 3.795235 4.214872 3.949842 31 32 33 34 35 31 C 0.000000 32 H 5.716774 0.000000 33 H 2.932495 4.152789 0.000000 34 H 4.416178 5.389044 5.246776 0.000000 35 H 2.804370 7.004390 4.399143 3.488489 0.000000 36 H 7.763781 9.349360 8.016313 5.250111 5.199815 37 H 9.098936 9.416093 9.050852 5.696611 6.828917 38 H 10.984155 10.352248 10.832903 7.057459 8.936654 39 H 9.376963 8.350181 9.752582 4.963616 8.037999 40 H 7.066943 7.169685 7.724434 2.690507 5.584983 41 H 3.358331 5.064386 5.007843 3.154413 4.414023 42 H 3.376739 6.941991 5.223248 6.904349 5.947251 43 H 2.129389 6.932761 3.785499 6.532424 4.530595 44 H 2.972094 5.153430 2.541042 3.533793 2.451127 45 H 4.130980 4.682538 3.704998 2.395662 3.255603 46 H 4.353283 7.438527 6.392345 2.552607 3.054035 47 H 4.500940 8.579564 6.691686 3.836880 2.508508 48 H 3.199549 7.594940 5.775256 3.652357 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175718 8.844691 10.138027 7.347776 5.422087 42 H 10.993773 12.213869 13.900900 11.566137 9.465796 43 H 9.610538 11.099392 13.062762 11.485295 9.182105 44 H 5.522525 6.719753 8.685269 7.982801 5.776876 45 H 4.826555 5.503575 7.206836 6.318180 4.271935 46 H 5.799918 6.801969 8.358379 6.287432 3.971002 47 H 5.429641 6.936448 8.818243 7.500034 5.133425 48 H 6.718184 8.072320 9.856937 7.990556 5.625203 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246659 4.715713 0.000000 45 H 4.478377 7.181629 6.118494 1.767061 0.000000 46 H 3.371363 6.436856 6.187908 4.651684 4.332074 47 H 4.720073 6.816388 6.074727 4.766625 4.906482 48 H 3.315717 5.103951 4.705239 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389036 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6625878332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6227353630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000033 0.000006 -0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2546 485. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000109 0.000005794 0.000002232 2 9 0.000002911 0.000004391 0.000002032 3 9 -0.000002798 -0.000002482 -0.000001321 4 8 -0.000001170 -0.000001330 -0.000000600 5 7 0.000004989 -0.000001225 0.000000003 6 7 0.000004860 -0.000003824 -0.000000947 7 7 0.000007380 -0.000003166 -0.000000226 8 7 -0.000001557 0.000001287 0.000000368 9 7 -0.000003709 -0.000007480 -0.000003385 10 6 0.000006301 -0.000004941 -0.000001087 11 6 0.000006424 -0.000000711 0.000000406 12 6 0.000003060 0.000000428 0.000000563 13 6 0.000000451 0.000000741 0.000000332 14 6 -0.000001207 0.000003233 0.000001179 15 6 -0.000004117 0.000003463 0.000000908 16 6 -0.000000894 0.000003120 0.000001116 17 6 -0.000000277 0.000004057 0.000001527 18 6 -0.000001068 0.000001765 0.000000536 19 6 -0.000003189 -0.000006001 -0.000002665 20 6 -0.000001640 -0.000000221 -0.000000247 21 6 -0.000000857 -0.000000024 -0.000000128 22 6 -0.000001346 -0.000001867 -0.000000931 23 6 -0.000002747 -0.000003977 -0.000001900 24 6 -0.000003510 -0.000004262 -0.000002060 25 6 -0.000002894 -0.000002397 -0.000001262 26 6 0.000000152 0.000000900 0.000000359 27 6 -0.000001214 -0.000000926 -0.000000578 28 6 -0.000001454 -0.000000785 -0.000000351 29 6 -0.000000056 0.000001030 0.000000327 30 6 0.000001436 0.000002748 0.000001156 31 6 0.000001395 0.000002672 0.000001232 32 1 0.000006685 -0.000006782 -0.000001874 33 1 0.000006938 0.000000859 0.000001197 34 1 -0.000001322 -0.000001175 -0.000000650 35 1 -0.000000163 0.000004836 0.000001854 36 1 0.000000157 0.000004960 0.000001958 37 1 0.000000179 0.000001641 0.000000667 38 1 -0.000000772 -0.000001688 -0.000000728 39 1 -0.000004482 -0.000005910 -0.000002829 40 1 -0.000003554 -0.000002558 -0.000001396 41 1 -0.000002378 -0.000002288 -0.000001198 42 1 -0.000000225 0.000001033 0.000000392 43 1 0.000002421 0.000004200 0.000001932 44 1 0.000004067 0.000002348 0.000001374 45 1 0.000003217 0.000000111 0.000000433 46 1 -0.000005143 0.000001780 0.000000081 47 1 -0.000005077 0.000005091 0.000001360 48 1 -0.000004314 0.000003531 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007480 RMS 0.000002833 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 0.000000054 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= 1.16D-10 DEPred=-2.11D-11 R=-5.51D+00 Trust test=-5.51D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-6.14117654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 -0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 -0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07199 D13 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34690 0.00000 0.00000 0.00005 0.00005 -1.34686 D15 2.79768 0.00000 0.00000 0.00005 0.00005 2.79773 D16 0.75074 0.00000 0.00000 0.00005 0.00005 0.75079 D17 1.70845 0.00000 0.00000 0.00005 0.00005 1.70850 D18 -0.43016 0.00000 0.00000 0.00005 0.00005 -0.43011 D19 -2.47710 0.00000 0.00000 0.00005 0.00005 -2.47705 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13499 -0.00000 0.00000 -0.00000 -0.00000 -3.13499 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13423 0.00000 0.00000 0.00000 0.00000 3.13424 D26 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 -0.00001 -0.00001 -3.13867 D28 0.01064 0.00000 0.00000 0.00000 0.00000 0.01064 D29 -3.13833 0.00000 0.00000 0.00001 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-0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000037 0.000004 NO Predicted change in Energy=-3.061483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902632 8.103280 6.707128 2 9 0 -1.697537 11.031072 3.033332 3 9 0 2.321374 9.169088 -0.074002 4 8 0 1.177221 8.315189 4.492718 5 7 0 1.079588 11.286779 4.980639 6 7 0 2.365606 11.070314 5.324529 7 7 0 2.158104 13.025411 4.211699 8 7 0 -0.480597 7.326317 6.511781 9 7 0 3.577257 4.015166 12.028424 10 6 0 2.968209 12.140239 4.843150 11 6 0 0.976802 12.448672 4.315910 12 6 0 0.046937 10.313836 5.240966 13 6 0 0.063466 9.133598 4.239661 14 6 0 -1.258226 8.319395 4.395985 15 6 0 -1.262759 7.089747 3.487161 16 6 0 -1.428025 7.895486 5.824422 17 6 0 -2.170554 7.374862 8.072371 18 6 0 -0.877251 7.027809 7.795487 19 6 0 2.820835 4.525236 11.312944 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209550 6.270309 10.078508 22 6 0 0.686226 5.659442 10.933968 23 6 0 1.889845 5.153203 10.432470 24 6 0 2.181544 5.265150 9.070339 25 6 0 1.275834 5.875761 8.223206 26 6 0 0.192927 9.629564 2.812042 27 6 0 1.221437 9.171284 1.995194 28 6 0 1.317942 9.627583 0.693814 29 6 0 0.424521 10.533201 0.153496 30 6 0 -0.603790 11.000377 0.960250 31 6 0 -0.697577 10.542478 2.259122 32 1 0 4.028979 12.289542 4.958749 33 1 0 0.036822 12.824732 3.947853 34 1 0 0.991243 7.853599 5.328396 35 1 0 -2.085153 8.975306 4.125425 36 1 0 -2.727369 7.232274 8.982116 37 1 0 -1.127905 6.671752 10.482413 38 1 0 0.464212 5.577282 11.987856 39 1 0 3.110967 4.872892 8.683937 40 1 0 1.495139 5.957192 7.169206 41 1 0 1.937580 8.464194 2.381876 42 1 0 0.535076 10.864598 -0.868045 43 1 0 -1.328192 11.713703 0.596337 44 1 0 -0.907533 10.831543 5.209676 45 1 0 0.199284 9.921128 6.243410 46 1 0 -0.412465 6.452159 3.721730 47 1 0 -2.178391 6.518450 3.627665 48 1 0 -1.197893 7.387580 2.442192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849845 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646903 4.215455 4.784680 0.000000 5 N 5.382704 3.401443 5.619257 3.012963 0.000000 6 N 6.202354 4.664789 5.723701 3.113660 1.348688 7 N 7.487695 4.497988 5.767592 4.819470 2.185704 8 N 2.551095 5.225492 7.390493 2.793357 4.523697 9 N 9.328335 12.568138 13.213965 9.002069 10.430052 10 C 7.364660 5.125903 5.781394 4.238095 2.077062 11 C 6.296853 3.287352 5.642240 4.142114 1.342544 12 C 3.966880 2.903664 5.893420 2.414955 1.442483 13 C 3.993455 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789326 2.437371 3.822638 15 C 3.752948 3.991120 5.463657 2.909701 5.033106 16 C 1.731130 4.206510 7.104327 2.955823 4.301275 17 C 1.711847 6.243680 9.474178 4.990564 5.951918 18 C 2.538372 6.275118 8.760430 4.097131 5.467304 19 C 8.171536 11.458340 12.307613 7.973749 9.425947 20 C 3.975418 7.546988 9.488123 4.770625 6.242809 21 C 4.688142 8.632119 10.857345 6.107840 7.267401 22 C 6.059572 9.846664 11.669050 6.984537 8.201450 23 C 6.748997 10.107715 11.256087 6.766582 8.246195 24 C 6.283995 9.205357 9.943805 5.591603 7.362063 25 C 4.971912 7.896389 8.987926 4.458371 6.311249 26 C 5.204202 2.363694 3.615463 2.349700 2.869730 27 C 6.352235 3.613441 2.343382 2.640545 3.661738 28 C 7.503112 4.066477 1.344111 4.021674 4.602892 29 C 7.741095 3.611712 2.347469 4.931023 4.929331 30 C 6.834065 2.344119 3.602760 4.781273 4.367988 31 C 5.531429 1.355745 4.055088 3.669419 3.334510 32 H 8.284252 6.171220 6.162932 4.913775 3.115271 33 H 6.208550 2.657360 5.895611 4.683307 2.125866 34 H 4.138297 4.753230 5.717138 0.972631 3.451879 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132984 10.547717 6.047580 6.851551 37 H 4.410409 8.649680 11.382974 6.625023 7.512724 38 H 6.752954 10.705162 12.721577 8.011342 9.059698 39 H 7.106796 9.642315 9.786841 5.758047 7.679770 40 H 4.915241 7.283056 7.966367 3.581174 5.776419 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765041 4.498112 2.587686 5.970730 5.889128 43 H 7.270198 2.557605 4.499306 5.745327 5.020137 44 H 3.696782 2.323874 6.411462 3.345484 2.051426 45 H 3.625119 3.890309 6.706603 2.569109 2.057797 46 H 4.223711 4.805388 5.409543 2.567568 5.213888 47 H 3.538263 4.576922 6.401258 3.903424 5.931436 48 H 4.648445 3.724799 4.678700 3.272046 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850562 6.688258 0.000000 9 N 9.807417 12.012481 7.606790 0.000000 10 C 1.318938 1.355924 6.152433 10.863513 0.000000 11 C 2.201354 1.318696 5.760589 11.720464 2.082982 12 C 2.440383 3.587346 3.289154 9.909894 3.468117 13 C 3.198070 4.419784 2.953777 9.960417 4.223934 14 C 4.643479 5.818234 2.463231 10.008118 5.715029 15 C 5.690858 6.889076 3.133061 10.287468 6.726609 16 C 4.972027 6.463538 1.301552 8.865629 6.189321 17 C 6.464035 8.097578 2.300816 7.744369 7.716448 18 C 5.741393 7.617620 1.376351 6.843714 7.045623 19 C 8.882926 11.095938 6.465034 1.159422 9.993408 20 C 6.221096 8.289313 2.455748 5.377766 7.516418 21 C 7.229923 9.255087 3.729632 4.819519 8.483113 22 C 7.972682 10.080318 4.867821 3.501363 9.181843 23 C 7.831322 10.037011 5.070820 2.586418 9.012326 24 C 6.911216 9.155795 4.228667 3.501534 8.108935 25 C 6.047587 8.245488 2.849234 4.820586 7.316597 26 C 3.620620 4.165662 4.409836 11.310034 4.258061 27 C 3.999988 4.543626 5.167241 11.523938 4.469537 28 C 4.962116 4.962522 6.509940 12.848235 5.123847 29 C 5.549404 5.068080 7.178519 13.908216 5.571874 30 C 5.279123 4.722366 6.658333 13.739681 5.397719 31 C 4.365595 4.258218 5.336280 12.502771 4.761095 32 H 2.094546 2.144705 6.883443 10.892643 1.077444 33 H 3.224353 2.147027 6.088844 12.467509 3.140560 34 H 3.498020 5.418138 1.960800 8.143183 4.745434 35 H 5.063217 5.866517 3.314885 10.914362 6.005697 36 H 7.351659 8.954617 3.340567 7.705718 8.582469 37 H 7.625990 9.512554 4.075951 5.620156 8.859107 38 H 8.842433 10.900115 5.825734 3.483232 10.019442 39 H 7.088669 9.347322 4.861778 3.484066 8.221092 40 H 5.504958 7.690649 2.492036 5.631934 6.768348 41 H 3.954020 4.919511 4.919193 10.748874 4.542397 42 H 6.460737 5.753879 8.246991 14.916048 6.337597 43 H 6.034393 5.190923 7.413505 14.629543 6.056106 44 H 3.283845 3.899633 3.763558 10.633516 4.107116 45 H 2.618763 4.195401 2.695795 8.930705 3.814725 46 H 5.622632 7.074994 2.924582 9.531946 6.711244 47 H 6.651821 7.841353 3.442860 10.486500 7.718122 48 H 5.879534 6.795514 4.132775 11.228138 6.760826 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439434 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866902 3.896907 2.549992 1.529058 0.000000 16 C 5.365660 2.892118 2.503784 1.499654 2.477765 17 C 7.054105 4.644533 4.772176 3.903883 4.682898 18 C 6.703039 4.263529 4.238301 3.656494 4.325983 19 C 10.730320 8.835797 8.880958 8.881368 9.192134 20 C 7.544453 5.242667 5.249700 4.912691 5.438175 21 C 8.531538 6.310127 6.508847 6.131031 6.725071 22 C 9.485609 7.381216 7.567783 7.321302 7.829384 23 C 9.563985 7.548520 7.584859 7.508280 7.869335 24 C 8.698218 6.686545 6.541147 6.558203 6.809131 25 C 7.652420 5.486388 5.286962 5.200041 5.508933 26 C 3.289901 2.527689 1.516852 2.516200 3.004244 27 C 4.023287 3.635919 2.525856 3.555030 3.567912 28 C 4.603748 4.771057 3.793516 4.696176 4.572026 29 C 4.615163 5.106177 4.334281 5.072602 5.081104 30 C 3.981995 4.383983 3.832053 4.406839 4.702398 31 C 3.266113 3.081877 2.546893 3.134104 3.707946 32 H 3.123195 4.454180 5.118824 6.635759 7.563460 33 H 1.077242 2.824330 3.702746 4.709143 5.898407 34 H 4.705320 2.636688 1.919508 2.479207 3.009010 35 H 4.634234 2.753525 2.157469 1.089601 2.153845 36 H 7.918660 5.584712 5.821914 4.936883 5.688579 37 H 8.707948 6.489822 6.815571 6.306846 7.009027 38 H 10.312008 8.254065 8.534782 8.253634 8.805214 39 H 9.001487 7.130653 6.869678 7.025295 7.144957 40 H 7.109802 4.979533 4.552085 4.566375 4.737736 41 H 4.532068 3.894882 2.722456 3.780315 3.654166 42 H 5.438547 6.153180 5.413634 6.115881 6.037345 43 H 4.437161 5.042141 4.676266 5.095444 5.453633 44 H 2.639061 1.086283 2.183297 2.663825 4.134524 45 H 3.272349 1.087347 2.157234 2.846552 4.213218 46 H 6.183953 4.175126 2.772162 2.157894 1.088367 47 H 6.752515 4.686126 3.498495 2.163429 1.088348 48 H 5.818485 4.236238 2.805442 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305749 5.195447 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761335 2.479099 3.709100 1.398295 26 C 3.835225 6.191994 5.722686 10.257943 6.734672 27 C 4.828074 7.187824 6.530113 10.533958 7.362849 28 C 6.071543 8.466845 7.874736 11.876807 8.739052 29 C 6.522950 8.911684 8.507786 12.898497 9.517754 30 C 5.829227 8.135194 7.910534 12.682025 9.047035 31 C 4.500165 6.782132 6.560223 11.426203 7.714650 32 H 7.059462 8.501936 7.733305 10.105436 8.039402 33 H 5.474007 7.182286 7.017416 11.440145 8.010585 34 H 2.469950 4.213733 3.203082 7.088033 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718415 2.721980 4.570542 2.155825 38 H 6.851463 5.050179 4.634599 2.667579 3.396647 39 H 6.157544 5.876081 4.619404 2.667717 3.397234 40 H 3.756370 4.032716 2.677066 4.580232 2.144417 41 H 4.847871 7.102474 6.268466 9.800995 6.920231 42 H 7.580139 9.971446 9.579791 13.920800 10.586204 43 H 6.474691 8.684826 8.601669 13.554856 9.808983 44 H 3.044545 4.662498 4.599536 9.535203 5.743934 45 H 2.631903 3.929975 3.455310 7.854193 4.314583 46 H 2.745154 4.782294 4.140398 8.473121 5.014344 47 H 2.699078 4.526469 4.395811 9.382359 5.560922 48 H 3.427888 5.713594 5.374944 10.150538 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015492 9.053778 8.999348 7.884732 6.674161 27 C 8.706511 9.618792 9.369064 8.138634 7.046386 28 C 10.083502 11.000271 10.732594 9.483819 8.412472 29 C 10.820358 11.833875 11.693966 10.504742 9.356105 30 C 10.279669 11.387044 11.407480 10.316224 9.085439 31 C 8.923698 10.050468 10.126334 9.084724 7.825784 32 H 8.967063 9.530764 9.244719 8.346273 7.705392 33 H 8.978089 10.028405 10.214514 9.380138 8.252393 34 H 5.149007 6.027420 5.843902 4.703087 3.517493 35 H 6.802506 8.064227 8.377822 7.511468 6.139644 36 H 2.909787 4.235109 5.267326 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286220 9.086848 8.704998 7.418150 6.423319 42 H 11.894914 12.899767 12.734090 11.525457 10.396540 43 H 10.990608 12.148192 12.253384 11.212083 9.951464 44 H 6.708022 7.877704 8.206488 7.445257 6.197437 45 H 5.310707 6.356133 6.568054 5.796467 4.630718 46 H 6.362615 7.338385 7.212624 6.061806 4.842094 47 H 6.749169 7.894681 8.044863 7.085373 5.784783 48 H 7.780645 8.868293 8.852746 7.736772 6.467228 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138008 5.136972 5.711867 6.258379 6.253998 33 H 3.394633 4.308581 4.738333 4.449558 3.558711 34 H 3.181729 3.591590 4.973239 5.855001 5.614895 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234981 8.256507 9.528799 9.938565 9.113645 37 H 8.326334 9.154231 10.513600 11.135858 10.472978 38 H 10.034448 10.646291 12.028682 12.830229 12.335262 39 H 8.100620 8.172257 9.469113 10.584164 10.535694 40 H 5.845251 6.097188 7.445393 8.444304 8.269846 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899037 4.197841 5.176415 5.237207 4.263612 45 H 3.443739 4.433328 5.668825 6.124738 5.451741 46 H 3.360050 3.611676 4.716557 5.485230 5.324347 47 H 3.995926 4.611000 5.522548 5.912971 5.448132 48 H 2.664144 3.038843 3.795242 4.214889 3.949863 31 32 33 34 35 31 C 0.000000 32 H 5.716690 0.000000 33 H 2.932547 4.152789 0.000000 34 H 4.416178 5.389069 5.246807 0.000000 35 H 2.804368 7.004370 4.399135 3.488492 0.000000 36 H 7.763772 9.349421 8.016243 5.250123 5.199813 37 H 9.098913 9.416150 9.050758 5.696616 6.828908 38 H 10.984133 10.352311 10.832813 7.057463 8.936647 39 H 9.376965 8.350238 9.752570 4.963618 8.038004 40 H 7.066950 7.169736 7.724436 2.690512 5.584990 41 H 3.358331 5.064337 5.007939 3.154419 4.414021 42 H 3.376739 6.941854 5.223337 6.904352 5.947249 43 H 2.129389 6.932641 3.785539 6.532424 4.530593 44 H 2.972105 5.153433 2.541024 3.533779 2.451124 45 H 4.130978 4.682552 3.704981 2.395648 3.255625 46 H 4.353301 7.438527 6.392392 2.552607 3.054035 47 H 4.500947 8.579553 6.691702 3.836885 2.508506 48 H 3.199565 7.594898 5.775306 3.652350 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686113 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768862 4.285825 4.942320 2.465972 0.000000 41 H 8.175729 8.844701 10.138043 7.347807 5.422116 42 H 10.993771 12.213859 13.900896 11.566162 9.465820 43 H 9.610525 11.099364 13.062736 11.485300 9.182115 44 H 5.522486 6.719686 8.685198 7.982754 5.776841 45 H 4.826567 5.503547 7.206792 6.318130 4.271900 46 H 5.799916 6.801978 8.358397 6.287460 3.971025 47 H 5.429648 6.936468 8.818273 7.500071 5.133454 48 H 6.718187 8.072327 9.856951 7.990577 5.625220 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657839 6.246671 4.715724 0.000000 45 H 4.478367 7.181621 6.118491 1.767061 0.000000 46 H 3.371380 6.436885 6.187931 4.651675 4.332073 47 H 4.720077 6.816400 6.074738 4.766615 4.906494 48 H 3.315709 5.103969 4.705263 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389045 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6634893389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6236368481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000042 -0.000007 0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2367 627. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000123 0.000005754 0.000002306 2 9 0.000002944 0.000004282 0.000002045 3 9 -0.000002832 -0.000002489 -0.000001259 4 8 -0.000000988 -0.000001415 -0.000000769 5 7 0.000004539 -0.000001508 0.000000205 6 7 0.000004472 -0.000003667 -0.000000880 7 7 0.000007855 -0.000003171 -0.000000365 8 7 -0.000001370 0.000001292 0.000000277 9 7 -0.000003615 -0.000007583 -0.000003327 10 6 0.000006298 -0.000004482 -0.000001216 11 6 0.000006609 -0.000001155 0.000000399 12 6 0.000003280 0.000000780 0.000000640 13 6 0.000000040 0.000000835 0.000000401 14 6 -0.000001101 0.000003172 0.000001010 15 6 -0.000004106 0.000003388 0.000000768 16 6 -0.000000905 0.000003347 0.000001158 17 6 -0.000000227 0.000004160 0.000001606 18 6 -0.000001171 0.000001739 0.000000567 19 6 -0.000003272 -0.000005899 -0.000002721 20 6 -0.000001623 -0.000000246 -0.000000325 21 6 -0.000000863 0.000000006 -0.000000097 22 6 -0.000001426 -0.000001889 -0.000000829 23 6 -0.000002663 -0.000004041 -0.000001854 24 6 -0.000003422 -0.000004255 -0.000002086 25 6 -0.000003036 -0.000002340 -0.000001278 26 6 0.000000101 0.000000805 0.000000375 27 6 -0.000001368 -0.000000858 -0.000000456 28 6 -0.000001365 -0.000000730 -0.000000637 29 6 -0.000000115 0.000000964 0.000000469 30 6 0.000001331 0.000002746 0.000001288 31 6 0.000001505 0.000002629 0.000001154 32 1 0.000006641 -0.000006837 -0.000001816 33 1 0.000006913 0.000000938 0.000001137 34 1 -0.000001390 -0.000001223 -0.000000597 35 1 -0.000000082 0.000004818 0.000001860 36 1 0.000000128 0.000004929 0.000001896 37 1 0.000000186 0.000001594 0.000000634 38 1 -0.000000766 -0.000001702 -0.000000779 39 1 -0.000004491 -0.000005917 -0.000002820 40 1 -0.000003562 -0.000002547 -0.000001433 41 1 -0.000002300 -0.000002359 -0.000001138 42 1 -0.000000208 0.000001028 0.000000375 43 1 0.000002448 0.000004187 0.000001906 44 1 0.000004243 0.000002416 0.000001459 45 1 0.000003146 0.000000038 0.000000392 46 1 -0.000005130 0.000001789 0.000000082 47 1 -0.000005085 0.000005128 0.000001398 48 1 -0.000004318 0.000003546 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007855 RMS 0.000002834 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 0.000000065 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= -1.16D-10 DEPred=-3.06D-11 R= 3.77D+00 Trust test= 3.77D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-7.75897244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48723 0.51277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 0.00000 -0.00000 0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 -0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 -0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 -0.00000 0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 -0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 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2.04020 R50 2.60860 -0.00000 -0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 0.00000 1.85417 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 -0.00000 0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 -0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 0.00000 1.95802 A9 2.01149 -0.00000 -0.00000 0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 -0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 0.00000 2.21678 A15 1.97133 -0.00000 -0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 0.00000 1.87797 A17 1.88565 0.00000 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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=-2.557386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902629 8.103291 6.707136 2 9 0 -1.697548 11.031068 3.033317 3 9 0 2.321376 9.169076 -0.073995 4 8 0 1.177220 8.315208 4.492728 5 7 0 1.079584 11.286790 4.980642 6 7 0 2.365591 11.070331 5.324573 7 7 0 2.158124 13.025402 4.211692 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577260 4.015143 12.028407 10 6 0 2.968210 12.140244 4.843187 11 6 0 0.976819 12.448667 4.315882 12 6 0 0.046924 10.313853 5.240962 13 6 0 0.063461 9.133610 4.239664 14 6 0 -1.258227 8.319402 4.395990 15 6 0 -1.262756 7.089751 3.487168 16 6 0 -1.428024 7.895495 5.824428 17 6 0 -2.170550 7.374870 8.072378 18 6 0 -0.877248 7.027815 7.795491 19 6 0 2.820838 4.525219 11.312931 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209548 6.270301 10.078507 22 6 0 0.686229 5.659427 10.933963 23 6 0 1.889848 5.153193 10.432461 24 6 0 2.181547 5.265149 9.070332 25 6 0 1.275837 5.875766 8.223202 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221436 9.171284 1.995199 28 6 0 1.317941 9.627574 0.693815 29 6 0 0.424517 10.533182 0.153488 30 6 0 -0.603798 11.000361 0.960237 31 6 0 -0.697585 10.542472 2.259113 32 1 0 4.028976 12.289548 4.958813 33 1 0 0.036849 12.824719 3.947791 34 1 0 0.991240 7.853617 5.328405 35 1 0 -2.085157 8.975309 4.125427 36 1 0 -2.727364 7.232281 8.982123 37 1 0 -1.127902 6.671740 10.482415 38 1 0 0.464215 5.577260 11.987850 39 1 0 3.110970 4.872893 8.683927 40 1 0 1.495142 5.957203 7.169203 41 1 0 1.937581 8.464201 2.381888 42 1 0 0.535072 10.864572 -0.868055 43 1 0 -1.328203 11.713680 0.596317 44 1 0 -0.907543 10.831564 5.209658 45 1 0 0.199259 9.921151 6.243409 46 1 0 -0.412456 6.452169 3.721737 47 1 0 -2.178383 6.518449 3.627676 48 1 0 -1.197894 7.387582 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646900 4.215456 4.784679 0.000000 5 N 5.382701 3.401460 5.619263 3.012954 0.000000 6 N 6.202334 4.664815 5.723746 3.113662 1.348688 7 N 7.487699 4.498015 5.767583 4.819448 2.185705 8 N 2.551095 5.225499 7.390485 2.793355 4.523698 9 N 9.328336 12.568152 13.213948 9.002067 10.430064 10 C 7.364648 5.125933 5.781428 4.238085 2.077062 11 C 6.296864 3.287369 5.642213 4.142091 1.342544 12 C 3.966878 2.903666 5.893421 2.414954 1.442483 13 C 3.993453 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752951 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301273 17 C 1.711847 6.243688 9.474174 4.990560 5.951917 18 C 2.538372 6.275128 8.760423 4.097128 5.467306 19 C 8.171537 11.458354 12.307597 7.973748 9.425958 20 C 3.975418 7.546999 9.488113 4.770622 6.242813 21 C 4.688143 8.632135 10.857337 6.107838 7.267410 22 C 6.059573 9.846680 11.669039 6.984536 8.201461 23 C 6.748997 10.107728 11.256072 6.766580 8.246203 24 C 6.283995 9.205365 9.943788 5.591600 7.362068 25 C 4.971911 7.896396 8.987910 4.458367 6.311251 26 C 5.204202 2.363694 3.615463 2.349699 2.869737 27 C 6.352234 3.613441 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021672 4.602901 29 C 7.741096 3.611712 2.347469 4.931022 4.929346 30 C 6.834068 2.344118 3.602760 4.781272 4.368006 31 C 5.531431 1.355745 4.055088 3.669419 3.334525 32 H 8.284234 6.171254 6.162986 4.913769 3.115271 33 H 6.208575 2.657363 5.895554 4.683278 2.125866 34 H 4.138291 4.753231 5.717134 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011225 36 H 2.442323 7.132994 10.547712 6.047576 6.851550 37 H 4.410410 8.649699 11.382970 6.625022 7.512735 38 H 6.752956 10.705181 12.721568 8.011341 9.059711 39 H 7.106796 9.642321 9.786820 5.758043 7.679773 40 H 4.915240 7.283057 7.966349 3.581170 5.776416 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889144 43 H 7.270202 2.557605 4.499306 5.745326 5.020157 44 H 3.696794 2.323870 6.411457 3.345485 2.051426 45 H 3.625102 3.890307 6.706609 2.569113 2.057796 46 H 4.223716 4.805382 5.409529 2.567569 5.213884 47 H 3.538266 4.576920 6.401252 3.903425 5.931437 48 H 4.648446 3.724791 4.678698 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688255 0.000000 9 N 9.807405 12.012483 7.606789 0.000000 10 C 1.318938 1.355924 6.152422 10.863499 0.000000 11 C 2.201354 1.318696 5.760593 11.720480 2.082982 12 C 2.440383 3.587347 3.289164 9.909916 3.468117 13 C 3.198081 4.419778 2.953779 9.960422 4.223938 14 C 4.643483 5.818234 2.463230 10.008116 5.715032 15 C 5.690868 6.889071 3.133057 10.287455 6.726614 16 C 4.972017 6.463537 1.301552 8.865629 6.189313 17 C 6.464011 8.097581 2.300816 7.744370 7.716431 18 C 5.741374 7.617621 1.376351 6.843714 7.045607 19 C 8.882913 11.095940 6.465033 1.159422 9.993393 20 C 6.221077 8.289314 2.455748 5.377766 7.516402 21 C 7.229904 9.255095 3.729633 4.819519 8.483098 22 C 7.972665 10.080326 4.867821 3.501363 9.181828 23 C 7.831307 10.037012 5.070819 2.586418 9.012310 24 C 6.911202 9.155788 4.228666 3.501534 8.108916 25 C 6.047572 8.245480 2.849232 4.820586 7.316579 26 C 3.620650 4.165661 4.409836 11.310035 4.258083 27 C 4.000025 4.543616 5.167237 11.523930 4.469560 28 C 4.962161 4.962519 6.509935 12.848225 5.123884 29 C 5.549452 5.068093 7.178516 13.908211 5.571920 30 C 5.279167 4.722389 6.658333 13.739683 5.397765 31 C 4.365631 4.258236 5.336282 12.502777 4.761130 32 H 2.094545 2.144705 6.883426 10.892612 1.077444 33 H 3.224353 2.147027 6.088856 12.467538 3.140560 34 H 3.498014 5.418120 1.960797 8.143182 4.745421 35 H 5.063224 5.866526 3.314886 10.914362 6.005707 36 H 7.351632 8.954622 3.340567 7.705720 8.582450 37 H 7.625970 9.512568 4.075953 5.620156 8.859095 38 H 8.842415 10.900127 5.825735 3.483232 10.019429 39 H 7.088658 9.347310 4.861776 3.484066 8.221074 40 H 5.504945 7.690634 2.492033 5.631934 6.768329 41 H 3.954050 4.919490 4.919186 10.748861 4.542409 42 H 6.460788 5.753895 8.246987 14.916042 6.337647 43 H 6.034436 5.190955 7.413507 14.629550 6.056155 44 H 3.283842 3.899637 3.763579 10.633550 4.107116 45 H 2.618753 4.195402 2.695803 8.930735 3.814720 46 H 5.622637 7.074979 2.924578 9.531931 6.711240 47 H 6.651826 7.841352 3.442851 10.486479 7.718126 48 H 5.879554 6.795511 4.132772 11.228127 6.760840 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439423 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054119 4.644537 4.772176 3.903883 4.682897 18 C 6.703049 4.263539 4.238303 3.656494 4.325979 19 C 10.730336 8.835818 8.880962 8.881366 9.192122 20 C 7.544465 5.242682 5.249703 4.912690 5.438167 21 C 8.531560 6.310146 6.508853 6.131031 6.725064 22 C 9.485631 7.381236 7.567788 7.321302 7.829375 23 C 9.564000 7.548540 7.584863 7.508279 7.869324 24 C 8.698223 6.686562 6.541149 6.558200 6.809120 25 C 7.652424 5.486402 5.286963 5.200038 5.508923 26 C 3.289887 2.527690 1.516852 2.516200 3.004240 27 C 4.023263 3.635920 2.525856 3.555029 3.567907 28 C 4.603727 4.771059 3.793516 4.696174 4.572019 29 C 4.615153 5.106179 4.334281 5.072600 5.081095 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118831 6.635763 7.563468 33 H 1.077242 2.824330 3.702727 4.709139 5.898390 34 H 4.705305 2.636691 1.919509 2.479205 3.009010 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918677 5.584716 5.821914 4.936883 5.688578 37 H 8.707977 6.489841 6.815577 6.306849 7.009022 38 H 10.312036 8.254087 8.534789 8.253635 8.805206 39 H 9.001486 7.130668 6.869679 7.025291 7.144945 40 H 7.109796 4.979543 4.552084 4.566370 4.737725 41 H 4.532038 3.894882 2.722456 3.780313 3.654164 42 H 5.438538 6.153183 5.413634 6.115879 6.037336 43 H 4.437172 5.042143 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183298 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213215 46 H 6.183937 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734673 27 C 4.828071 7.187821 6.530109 10.533951 7.362844 28 C 6.071541 8.466843 7.874732 11.876798 8.739047 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047038 31 C 4.500166 6.782136 6.560227 11.426208 7.714654 32 H 7.059451 8.501910 7.733280 10.105405 8.039374 33 H 5.474018 7.182317 7.017440 11.440174 8.010611 34 H 2.469946 4.213727 3.203078 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677066 4.580232 2.144417 41 H 4.847867 7.102469 6.268458 9.800982 6.920221 42 H 7.580137 9.971446 9.579790 13.920794 10.586201 43 H 6.474692 8.684831 8.601674 13.554863 9.808988 44 H 3.044560 4.662519 4.599560 9.535237 5.743962 45 H 2.631896 3.929970 3.455317 7.854221 4.314600 46 H 2.745155 4.782295 4.140395 8.473107 5.014337 47 H 2.699076 4.526465 4.395803 9.382340 5.560909 48 H 3.427887 5.713593 5.374941 10.150528 6.475025 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053781 8.999348 7.884730 6.674158 27 C 8.706508 9.618788 9.369056 8.138624 7.046377 28 C 10.083499 11.000267 10.732585 9.483807 8.412462 29 C 10.820360 11.833875 11.693963 10.504734 9.356097 30 C 10.279676 11.387051 11.407483 10.316222 9.085437 31 C 8.923707 10.050477 10.126340 9.084726 7.825785 32 H 8.967034 9.530733 9.244688 8.346243 7.705363 33 H 8.978129 10.028444 10.214542 9.380153 8.252405 34 H 5.149004 6.027418 5.843900 4.703085 3.517491 35 H 6.802509 8.064230 8.377823 7.511467 6.139642 36 H 2.909788 4.235110 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286212 9.086838 8.704986 7.418136 6.423306 42 H 11.894915 12.899767 12.734085 11.525447 10.396532 43 H 10.990618 12.148202 12.253390 11.212084 9.951464 44 H 6.708056 7.877739 8.206520 7.445284 6.197462 45 H 5.310725 6.356156 6.568080 5.796491 4.630739 46 H 6.362607 7.338375 7.212612 6.061793 4.842083 47 H 6.749156 7.894665 8.044845 7.085355 5.784767 48 H 7.780640 8.868286 8.852737 7.736763 6.467220 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138038 5.137008 5.711920 6.258442 6.254055 33 H 3.394597 4.308532 4.738280 4.449512 3.558678 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876729 4.949923 4.039021 36 H 7.234982 8.256504 9.528797 9.938566 9.113650 37 H 8.326340 9.154231 10.513600 11.135864 10.472989 38 H 10.034453 10.646289 12.028679 12.830232 12.335271 39 H 8.100616 8.172244 9.469098 10.584152 10.535689 40 H 5.845244 6.097175 7.445379 8.444293 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237200 4.263606 45 H 3.443741 4.433332 5.668830 6.124742 5.451743 46 H 3.360042 3.611665 4.716543 5.485216 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716733 0.000000 33 H 2.932521 4.152789 0.000000 34 H 4.416178 5.389056 5.246791 0.000000 35 H 2.804369 7.004380 4.399139 3.488491 0.000000 36 H 7.763777 9.349391 8.016279 5.250117 5.199814 37 H 9.098925 9.416121 9.050807 5.696614 6.828913 38 H 10.984145 10.352280 10.832860 7.057461 8.936650 39 H 9.376964 8.350209 9.752576 4.963617 8.038001 40 H 7.066946 7.169710 7.724435 2.690509 5.584986 41 H 3.358331 5.064362 5.007890 3.154416 4.414022 42 H 3.376739 6.941924 5.223291 6.904350 5.947250 43 H 2.129389 6.932702 3.785518 6.532424 4.530594 44 H 2.972099 5.153432 2.541033 3.533786 2.451126 45 H 4.130979 4.682545 3.704990 2.395655 3.255614 46 H 4.353291 7.438526 6.392368 2.552607 3.054035 47 H 4.500944 8.579558 6.691694 3.836882 2.508507 48 H 3.199557 7.594919 5.775280 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175723 8.844696 10.138035 7.347791 5.422101 42 H 10.993772 12.213864 13.900898 11.566149 9.465807 43 H 9.610532 11.099379 13.062750 11.485297 9.182109 44 H 5.522507 6.719722 8.685235 7.982778 5.776859 45 H 4.826561 5.503562 7.206815 6.318156 4.271918 46 H 5.799917 6.801973 8.358388 6.287446 3.971013 47 H 5.429644 6.936458 8.818257 7.500052 5.133439 48 H 6.718185 8.072323 9.856944 7.990566 5.625211 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715718 0.000000 45 H 4.478372 7.181625 6.118493 1.767061 0.000000 46 H 3.371371 6.436870 6.187919 4.651680 4.332074 47 H 4.720075 6.816394 6.074732 4.766620 4.906488 48 H 3.315713 5.103960 4.705251 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630333227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231808422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000022 0.000004 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1212 314. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000123 0.000005781 0.000002243 2 9 0.000002930 0.000004344 0.000002033 3 9 -0.000002814 -0.000002484 -0.000001302 4 8 -0.000001102 -0.000001350 -0.000000647 5 7 0.000004901 -0.000001149 0.000000027 6 7 0.000004718 -0.000003833 -0.000000926 7 7 0.000007358 -0.000003106 -0.000000332 8 7 -0.000001474 0.000001286 0.000000335 9 7 -0.000003654 -0.000007530 -0.000003342 10 6 0.000006329 -0.000004892 -0.000001057 11 6 0.000006479 -0.000000910 0.000000398 12 6 0.000003173 0.000000562 0.000000610 13 6 0.000000268 0.000000748 0.000000312 14 6 -0.000001158 0.000003218 0.000001125 15 6 -0.000004115 0.000003427 0.000000840 16 6 -0.000000936 0.000003221 0.000001136 17 6 -0.000000250 0.000004106 0.000001552 18 6 -0.000001085 0.000001741 0.000000555 19 6 -0.000003279 -0.000005924 -0.000002742 20 6 -0.000001648 -0.000000222 -0.000000278 21 6 -0.000000863 -0.000000007 -0.000000107 22 6 -0.000001360 -0.000001883 -0.000000903 23 6 -0.000002672 -0.000004025 -0.000001884 24 6 -0.000003479 -0.000004264 -0.000002031 25 6 -0.000002931 -0.000002389 -0.000001259 26 6 0.000000187 0.000000839 0.000000326 27 6 -0.000001314 -0.000000888 -0.000000494 28 6 -0.000001370 -0.000000815 -0.000000431 29 6 -0.000000099 0.000001025 0.000000369 30 6 0.000001350 0.000002776 0.000001225 31 6 0.000001434 0.000002650 0.000001211 32 1 0.000006713 -0.000006795 -0.000001848 33 1 0.000006989 0.000000882 0.000001202 34 1 -0.000001347 -0.000001198 -0.000000624 35 1 -0.000000125 0.000004825 0.000001856 36 1 0.000000135 0.000004944 0.000001947 37 1 0.000000182 0.000001621 0.000000650 38 1 -0.000000774 -0.000001690 -0.000000749 39 1 -0.000004501 -0.000005906 -0.000002827 40 1 -0.000003562 -0.000002552 -0.000001420 41 1 -0.000002361 -0.000002304 -0.000001186 42 1 -0.000000213 0.000001038 0.000000364 43 1 0.000002441 0.000004193 0.000001918 44 1 0.000004125 0.000002380 0.000001414 45 1 0.000003186 0.000000076 0.000000420 46 1 -0.000005137 0.000001784 0.000000082 47 1 -0.000005083 0.000005109 0.000001379 48 1 -0.000004316 0.000003539 0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007530 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000021 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= -1.18D-11 DEPred=-2.56D-11 R= 4.62D-01 Trust test= 4.62D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-7.86927264D-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= 2.22221172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.945620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902631 8.103284 6.707131 2 9 0 -1.697540 11.031071 3.033328 3 9 0 2.321374 9.169083 -0.074000 4 8 0 1.177221 8.315195 4.492722 5 7 0 1.079587 11.286783 4.980640 6 7 0 2.365602 11.070319 5.324541 7 7 0 2.158110 13.025409 4.211695 8 7 0 -0.480596 7.326320 6.511783 9 7 0 3.577258 4.015159 12.028419 10 6 0 2.968210 12.140241 4.843159 11 6 0 0.976807 12.448671 4.315901 12 6 0 0.046933 10.313842 5.240965 13 6 0 0.063465 9.133602 4.239662 14 6 0 -1.258226 8.319398 4.395987 15 6 0 -1.262758 7.089748 3.487164 16 6 0 -1.428024 7.895490 5.824425 17 6 0 -2.170553 7.374864 8.072373 18 6 0 -0.877250 7.027811 7.795489 19 6 0 2.820835 4.525231 11.312940 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209551 6.270304 10.078507 22 6 0 0.686225 5.659435 10.933966 23 6 0 1.889846 5.153200 10.432467 24 6 0 2.181546 5.265151 9.070338 25 6 0 1.275835 5.875764 8.223205 26 6 0 0.192926 9.629564 2.812042 27 6 0 1.221437 9.171283 1.995196 28 6 0 1.317941 9.627580 0.693814 29 6 0 0.424520 10.533195 0.153494 30 6 0 -0.603792 11.000372 0.960246 31 6 0 -0.697579 10.542476 2.259120 32 1 0 4.028978 12.289544 4.958766 33 1 0 0.036830 12.824729 3.947834 34 1 0 0.991242 7.853605 5.328399 35 1 0 -2.085154 8.975307 4.125426 36 1 0 -2.727368 7.232275 8.982118 37 1 0 -1.127906 6.671744 10.482413 38 1 0 0.464211 5.577271 11.987853 39 1 0 3.110969 4.872895 8.683934 40 1 0 1.495141 5.957198 7.169206 41 1 0 1.937580 8.464195 2.381880 42 1 0 0.535075 10.864589 -0.868048 43 1 0 -1.328195 11.713696 0.596331 44 1 0 -0.907535 10.831550 5.209671 45 1 0 0.199277 9.921136 6.243410 46 1 0 -0.412462 6.452162 3.721732 47 1 0 -2.178389 6.518450 3.627669 48 1 0 -1.197894 7.387581 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849847 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646902 4.215455 4.784679 0.000000 5 N 5.382704 3.401448 5.619259 3.012961 0.000000 6 N 6.202349 4.664796 5.723714 3.113661 1.348688 7 N 7.487697 4.497996 5.767589 4.819464 2.185704 8 N 2.551095 5.225494 7.390490 2.793356 4.523698 9 N 9.328335 12.568142 13.213959 9.002068 10.430057 10 C 7.364658 5.125911 5.781404 4.238092 2.077062 11 C 6.296857 3.287357 5.642232 4.142107 1.342544 12 C 3.966880 2.903664 5.893420 2.414955 1.442483 13 C 3.993455 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789325 2.437371 3.822639 15 C 3.752948 3.991119 5.463655 2.909702 5.033106 16 C 1.731130 4.206511 7.104325 2.955822 4.301274 17 C 1.711847 6.243683 9.474177 4.990563 5.951919 18 C 2.538372 6.275121 8.760428 4.097130 5.467306 19 C 8.171536 11.458344 12.307608 7.973749 9.425951 20 C 3.975418 7.546991 9.488119 4.770624 6.242812 21 C 4.688142 8.632124 10.857343 6.107840 7.267406 22 C 6.059573 9.846669 11.669047 6.984538 8.201456 23 C 6.748997 10.107719 11.256082 6.766581 8.246198 24 C 6.283995 9.205359 9.943799 5.591601 7.362065 25 C 4.971912 7.896390 8.987920 4.458369 6.311250 26 C 5.204202 2.363694 3.615463 2.349699 2.869732 27 C 6.352235 3.613441 2.343382 2.640545 3.661739 28 C 7.503111 4.066477 1.344111 4.021673 4.602895 29 C 7.741095 3.611712 2.347469 4.931022 4.929335 30 C 6.834066 2.344119 3.602760 4.781272 4.367993 31 C 5.531430 1.355745 4.055088 3.669419 3.334514 32 H 8.284248 6.171230 6.162947 4.913773 3.115271 33 H 6.208558 2.657361 5.895595 4.683299 2.125866 34 H 4.138295 4.753230 5.717136 0.972631 3.451877 35 H 2.844977 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132987 10.547715 6.047579 6.851553 37 H 4.410409 8.649687 11.382973 6.625024 7.512731 38 H 6.752955 10.705169 12.721575 8.011342 9.059705 39 H 7.106796 9.642316 9.786833 5.758045 7.679770 40 H 4.915241 7.283055 7.966360 3.581172 5.776416 41 H 6.501207 4.497481 2.583701 2.248555 3.931502 42 H 8.765042 4.498112 2.587686 5.970729 5.889133 43 H 7.270199 2.557605 4.499306 5.745326 5.020143 44 H 3.696787 2.323873 6.411461 3.345485 2.051426 45 H 3.625115 3.890308 6.706604 2.569110 2.057796 46 H 4.223712 4.805386 5.409538 2.567568 5.213887 47 H 3.538263 4.576921 6.401256 3.903424 5.931436 48 H 4.648445 3.724796 4.678699 3.272048 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850559 6.688257 0.000000 9 N 9.807415 12.012483 7.606790 0.000000 10 C 1.318938 1.355924 6.152431 10.863511 0.000000 11 C 2.201354 1.318696 5.760590 11.720470 2.082982 12 C 2.440383 3.587346 3.289157 9.909901 3.468117 13 C 3.198073 4.419782 2.953778 9.960419 4.223935 14 C 4.643481 5.818234 2.463230 10.008117 5.715030 15 C 5.690861 6.889074 3.133060 10.287464 6.726610 16 C 4.972025 6.463538 1.301552 8.865629 6.189319 17 C 6.464029 8.097580 2.300816 7.744369 7.716445 18 C 5.741389 7.617622 1.376351 6.843714 7.045619 19 C 8.882924 11.095940 6.465033 1.159422 9.993405 20 C 6.221092 8.289315 2.455748 5.377766 7.516415 21 C 7.229921 9.255092 3.729633 4.819519 8.483112 22 C 7.972680 10.080324 4.867821 3.501363 9.181842 23 C 7.831319 10.037013 5.070820 2.586418 9.012323 24 C 6.911212 9.155793 4.228666 3.501534 8.108929 25 C 6.047582 8.245486 2.849233 4.820586 7.316591 26 C 3.620628 4.165661 4.409836 11.310034 4.258067 27 C 3.999999 4.543623 5.167239 11.523935 4.469543 28 C 4.962129 4.962521 6.509938 12.848232 5.123857 29 C 5.549417 5.068083 7.178518 13.908214 5.571886 30 C 5.279135 4.722372 6.658333 13.739681 5.397732 31 C 4.365605 4.258223 5.336280 12.502773 4.761105 32 H 2.094546 2.144705 6.883438 10.892636 1.077444 33 H 3.224353 2.147026 6.088847 12.467518 3.140560 34 H 3.498019 5.418133 1.960799 8.143182 4.745430 35 H 5.063219 5.866520 3.314885 10.914362 6.005700 36 H 7.351653 8.954620 3.340567 7.705718 8.582465 37 H 7.625989 9.512563 4.075952 5.620156 8.859109 38 H 8.842432 10.900123 5.825734 3.483232 10.019443 39 H 7.088664 9.347317 4.861777 3.484066 8.221086 40 H 5.504952 7.690643 2.492034 5.631934 6.768341 41 H 3.954028 4.919504 4.919190 10.748869 4.542401 42 H 6.460751 5.753883 8.246989 14.916046 6.337611 43 H 6.034405 5.190932 7.413505 14.629545 6.056120 44 H 3.283844 3.899634 3.763564 10.633527 4.107116 45 H 2.618760 4.195402 2.695797 8.930714 3.814723 46 H 5.622634 7.074989 2.924581 9.531941 6.711242 47 H 6.651822 7.841353 3.442857 10.486493 7.718123 48 H 5.879540 6.795513 4.132774 11.228135 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365661 2.892119 2.503784 1.499654 2.477765 17 C 7.054111 4.644535 4.772177 3.903883 4.682897 18 C 6.703043 4.263532 4.238302 3.656494 4.325982 19 C 10.730326 8.835804 8.880959 8.881367 9.192130 20 C 7.544458 5.242673 5.249702 4.912690 5.438172 21 C 8.531547 6.310135 6.508850 6.131031 6.725068 22 C 9.485618 7.381224 7.567785 7.321302 7.829380 23 C 9.563991 7.548527 7.584860 7.508279 7.869331 24 C 8.698219 6.686550 6.541147 6.558202 6.809128 25 C 7.652421 5.486392 5.286962 5.200040 5.508930 26 C 3.289897 2.527690 1.516852 2.516200 3.004242 27 C 4.023280 3.635920 2.525856 3.555030 3.567910 28 C 4.603742 4.771058 3.793516 4.696175 4.572024 29 C 4.615160 5.106177 4.334281 5.072601 5.081101 30 C 3.981995 4.383984 3.832053 4.406838 4.702395 31 C 3.266113 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824330 3.702741 4.709142 5.898402 34 H 4.705316 2.636689 1.919508 2.479206 3.009010 35 H 4.634236 2.753525 2.157469 1.089601 2.153845 36 H 7.918667 5.584714 5.821914 4.936883 5.688578 37 H 8.707960 6.489831 6.815574 6.306848 7.009025 38 H 10.312019 8.254074 8.534785 8.253635 8.805211 39 H 9.001486 7.130656 6.869677 7.025293 7.144953 40 H 7.109798 4.979534 4.552084 4.566373 4.737733 41 H 4.532060 3.894882 2.722456 3.780314 3.654165 42 H 5.438544 6.153181 5.413634 6.115880 6.037341 43 H 4.437164 5.042141 4.676266 5.095443 5.453630 44 H 2.639062 1.086283 2.183297 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183948 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257943 6.734672 27 C 4.828073 7.187823 6.530111 10.533956 7.362847 28 C 6.071542 8.466844 7.874734 11.876804 8.739050 29 C 6.522949 8.911684 8.507785 12.898496 9.517753 30 C 5.829227 8.135195 7.910535 12.682026 9.047036 31 C 4.500165 6.782134 6.560224 11.426204 7.714651 32 H 7.059459 8.501930 7.733299 10.105429 8.039396 33 H 5.474010 7.182297 7.017424 11.440154 8.010594 34 H 2.469948 4.213731 3.203081 7.088033 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718415 2.721980 4.570542 2.155825 38 H 6.851463 5.050179 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032716 2.677066 4.580232 2.144417 41 H 4.847869 7.102472 6.268463 9.800990 6.920227 42 H 7.580138 9.971446 9.579791 13.920798 10.586203 43 H 6.474691 8.684828 8.601671 13.554858 9.808984 44 H 3.044550 4.662505 4.599544 9.535214 5.743943 45 H 2.631901 3.929975 3.455314 7.854202 4.314589 46 H 2.745155 4.782294 4.140397 8.473116 5.014342 47 H 2.699077 4.526467 4.395808 9.382353 5.560917 48 H 3.427888 5.713593 5.374942 10.150535 6.475028 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999348 7.884731 6.674159 27 C 8.706511 9.618791 9.369061 8.138630 7.046382 28 C 10.083501 11.000270 10.732591 9.483815 8.412468 29 C 10.820359 11.833875 11.693965 10.504738 9.356102 30 C 10.279672 11.387047 11.407481 10.316223 9.085438 31 C 8.923702 10.050471 10.126336 9.084724 7.825784 32 H 8.967058 9.530759 9.244712 8.346264 7.705384 33 H 8.978103 10.028419 10.214523 9.380142 8.252396 34 H 5.149007 6.027420 5.843901 4.703086 3.517492 35 H 6.802507 8.064228 8.377822 7.511467 6.139643 36 H 2.909787 4.235110 5.267327 5.289120 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286218 9.086845 8.704994 7.418145 6.423314 42 H 11.894914 12.899767 12.734088 11.525453 10.396537 43 H 10.990612 12.148196 12.253386 11.212083 9.951464 44 H 6.708034 7.877716 8.206498 7.445265 6.197444 45 H 5.310714 6.356141 6.568062 5.796474 4.630724 46 H 6.362612 7.338381 7.212620 6.061803 4.842090 47 H 6.749164 7.894675 8.044856 7.085367 5.784778 48 H 7.780643 8.868291 8.852743 7.736770 6.467226 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138016 5.136982 5.711881 6.258396 6.254014 33 H 3.394623 4.308567 4.738318 4.449545 3.558702 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234981 8.256506 9.528798 9.938565 9.113647 37 H 8.326337 9.154232 10.513601 11.135861 10.472983 38 H 10.034450 10.646291 12.028681 12.830231 12.335265 39 H 8.100618 8.172252 9.469108 10.584159 10.535691 40 H 5.845247 6.097183 7.445388 8.444299 8.269843 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197840 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668827 6.124739 5.451742 46 H 3.360047 3.611672 4.716552 5.485225 5.324342 47 H 3.995925 4.610999 5.522546 5.912969 5.448130 48 H 2.664143 3.038842 3.795241 4.214886 3.949859 31 32 33 34 35 31 C 0.000000 32 H 5.716702 0.000000 33 H 2.932540 4.152789 0.000000 34 H 4.416178 5.389066 5.246803 0.000000 35 H 2.804368 7.004373 4.399136 3.488492 0.000000 36 H 7.763774 9.349414 8.016255 5.250121 5.199813 37 H 9.098918 9.416147 9.050776 5.696617 6.828910 38 H 10.984138 10.352306 10.832830 7.057463 8.936648 39 H 9.376963 8.350228 9.752571 4.963617 8.038003 40 H 7.066947 7.169727 7.724434 2.690509 5.584988 41 H 3.358331 5.064344 5.007925 3.154418 4.414021 42 H 3.376739 6.941874 5.223324 6.904351 5.947249 43 H 2.129389 6.932658 3.785533 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533782 2.451125 45 H 4.130978 4.682550 3.704984 2.395650 3.255622 46 H 4.353297 7.438526 6.392385 2.552607 3.054035 47 H 4.500946 8.579554 6.691700 3.836884 2.508506 48 H 3.199562 7.594904 5.775299 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686113 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175727 8.844700 10.138041 7.347801 5.422110 42 H 10.993771 12.213861 13.900897 11.566157 9.465815 43 H 9.610528 11.099370 13.062741 11.485298 9.182112 44 H 5.522493 6.719699 8.685211 7.982760 5.776845 45 H 4.826567 5.503555 7.206801 6.318136 4.271904 46 H 5.799916 6.801976 8.358394 6.287456 3.971022 47 H 5.429645 6.936463 8.818267 7.500065 5.133450 48 H 6.718186 8.072325 9.856948 7.990574 5.625217 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246670 4.715723 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371376 6.436879 6.187927 4.651677 4.332073 47 H 4.720076 6.816398 6.074736 4.766617 4.906492 48 H 3.315710 5.103966 4.705259 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633595663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235070779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000014 -0.000003 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 125. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 882. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000137 0.000005770 0.000002271 2 9 0.000002940 0.000004317 0.000002027 3 9 -0.000002809 -0.000002490 -0.000001294 4 8 -0.000001059 -0.000001375 -0.000000671 5 7 0.000004717 -0.000001374 0.000000121 6 7 0.000004508 -0.000003696 -0.000000861 7 7 0.000007633 -0.000003107 -0.000000400 8 7 -0.000001445 0.000001308 0.000000267 9 7 -0.000003601 -0.000007583 -0.000003305 10 6 0.000006338 -0.000004698 -0.000001118 11 6 0.000006582 -0.000001120 0.000000425 12 6 0.000003294 0.000000678 0.000000632 13 6 0.000000150 0.000000817 0.000000316 14 6 -0.000001128 0.000003218 0.000001086 15 6 -0.000004117 0.000003412 0.000000811 16 6 -0.000000914 0.000003248 0.000001152 17 6 -0.000000268 0.000004137 0.000001592 18 6 -0.000001136 0.000001746 0.000000540 19 6 -0.000003467 -0.000005782 -0.000002911 20 6 -0.000001631 -0.000000230 -0.000000302 21 6 -0.000000850 -0.000000023 -0.000000029 22 6 -0.000001260 -0.000001943 -0.000000919 23 6 -0.000002611 -0.000004078 -0.000001800 24 6 -0.000003479 -0.000004277 -0.000001911 25 6 -0.000002918 -0.000002388 -0.000001281 26 6 0.000000126 0.000000846 0.000000344 27 6 -0.000001358 -0.000000864 -0.000000445 28 6 -0.000001371 -0.000000768 -0.000000538 29 6 -0.000000115 0.000001007 0.000000404 30 6 0.000001326 0.000002752 0.000001290 31 6 0.000001504 0.000002609 0.000001178 32 1 0.000006668 -0.000006803 -0.000001826 33 1 0.000006938 0.000000915 0.000001136 34 1 -0.000001356 -0.000001213 -0.000000618 35 1 -0.000000103 0.000004811 0.000001862 36 1 0.000000135 0.000004937 0.000001929 37 1 0.000000167 0.000001619 0.000000639 38 1 -0.000000784 -0.000001689 -0.000000789 39 1 -0.000004516 -0.000005898 -0.000002837 40 1 -0.000003569 -0.000002542 -0.000001433 41 1 -0.000002322 -0.000002328 -0.000001167 42 1 -0.000000211 0.000001028 0.000000368 43 1 0.000002442 0.000004186 0.000001905 44 1 0.000004164 0.000002393 0.000001436 45 1 0.000003165 0.000000070 0.000000382 46 1 -0.000005136 0.000001785 0.000000081 47 1 -0.000005082 0.000005117 0.000001386 48 1 -0.000004318 0.000003540 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007633 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000047 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= 9.09D-13 DEPred=-3.95D-12 R=-2.31D-01 Trust test=-2.31D-01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.36771192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 -0.00000 0.00000 0.00001 0.00001 -0.85037 D7 -2.93370 0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 D12 -3.07198 0.00000 0.00000 0.00000 0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 0.00000 0.00000 0.08215 D14 -1.34686 -0.00000 0.00000 -0.00004 -0.00004 -1.34690 D15 2.79772 -0.00000 0.00000 -0.00004 -0.00004 2.79768 D16 0.75078 -0.00000 0.00000 -0.00004 -0.00004 0.75074 D17 1.70849 -0.00000 0.00000 -0.00004 -0.00004 1.70845 D18 -0.43012 -0.00000 0.00000 -0.00004 -0.00004 -0.43016 D19 -2.47706 -0.00000 0.00000 -0.00004 -0.00004 -2.47710 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D26 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13867 0.00000 0.00000 0.00000 0.00000 -3.13866 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D29 -3.13833 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D47 -1.02153 -0.00000 0.00000 -0.00001 -0.00001 -1.02154 D48 0.08562 -0.00000 0.00000 0.00000 0.00000 0.08562 D49 -3.06268 -0.00000 0.00000 -0.00000 -0.00000 -3.06268 D50 2.17410 -0.00000 0.00000 0.00000 0.00000 2.17410 D51 -0.97420 -0.00000 0.00000 -0.00000 -0.00000 -0.97421 D52 -2.00608 -0.00000 0.00000 0.00000 0.00000 -2.00608 D53 1.12881 -0.00000 0.00000 -0.00000 -0.00000 1.12881 D54 1.02067 -0.00000 0.00000 -0.00001 -0.00001 1.02066 D55 3.11473 -0.00000 0.00000 -0.00001 -0.00001 3.11473 D56 -1.07335 -0.00000 0.00000 -0.00001 -0.00001 -1.07336 D57 -1.10449 0.00000 0.00000 -0.00001 -0.00001 -1.10449 D58 0.98957 0.00000 0.00000 -0.00001 -0.00001 0.98957 D59 3.08468 0.00000 0.00000 -0.00001 -0.00001 3.08467 D60 3.09667 -0.00000 0.00000 -0.00001 -0.00001 3.09666 D61 -1.09246 -0.00000 0.00000 -0.00001 -0.00001 -1.09246 D62 1.00265 -0.00000 0.00000 -0.00001 -0.00001 1.00264 D63 2.30002 -0.00000 0.00000 -0.00001 -0.00001 2.30001 D64 -0.85167 -0.00000 0.00000 -0.00001 -0.00001 -0.85168 D65 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0.00000 -0.00000 -0.00000 0.00214 D84 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13682 D85 0.00444 0.00000 0.00000 0.00000 0.00000 0.00444 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12365 -0.00000 0.00000 -0.00000 -0.00000 -3.12365 D88 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D89 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D90 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D91 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D92 -3.13566 -0.00000 0.00000 -0.00000 -0.00000 -3.13567 D93 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.317817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902626 8.103304 6.707145 2 9 0 -1.697559 11.031063 3.033301 3 9 0 2.321380 9.169066 -0.073988 4 8 0 1.177219 8.315227 4.492739 5 7 0 1.079578 11.286800 4.980646 6 7 0 2.365576 11.070349 5.324620 7 7 0 2.158141 13.025394 4.211686 8 7 0 -0.480595 7.326330 6.511787 9 7 0 3.577262 4.015119 12.028389 10 6 0 2.968209 12.140251 4.843226 11 6 0 0.976833 12.448661 4.315855 12 6 0 0.046911 10.313870 5.240957 13 6 0 0.063456 9.133621 4.239666 14 6 0 -1.258229 8.319408 4.395994 15 6 0 -1.262751 7.089754 3.487175 16 6 0 -1.428024 7.895504 5.824433 17 6 0 -2.170545 7.374881 8.072384 18 6 0 -0.877245 7.027822 7.795494 19 6 0 2.820840 4.525201 11.312916 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209542 6.270296 10.078506 22 6 0 0.686234 5.659417 10.933958 23 6 0 1.889851 5.153181 10.432452 24 6 0 2.181548 5.265143 9.070323 25 6 0 1.275838 5.875766 8.223198 26 6 0 0.192919 9.629568 2.812041 27 6 0 1.221436 9.171285 1.995204 28 6 0 1.317941 9.627564 0.693816 29 6 0 0.424513 10.533164 0.153481 30 6 0 -0.603805 11.000344 0.960224 31 6 0 -0.697593 10.542465 2.259103 32 1 0 4.028971 12.289557 4.958880 33 1 0 0.036874 12.824706 3.947728 34 1 0 0.991238 7.853635 5.328415 35 1 0 -2.085161 8.975310 4.125429 36 1 0 -2.727358 7.232293 8.982131 37 1 0 -1.127896 6.671736 10.482418 38 1 0 0.464221 5.577245 11.987845 39 1 0 3.110969 4.872886 8.683914 40 1 0 1.495141 5.957207 7.169198 41 1 0 1.937584 8.464208 2.381899 42 1 0 0.535069 10.864546 -0.868065 43 1 0 -1.328213 11.713656 0.596297 44 1 0 -0.907554 10.831584 5.209640 45 1 0 0.199233 9.921173 6.243409 46 1 0 -0.412447 6.452178 3.721744 47 1 0 -2.178375 6.518447 3.627688 48 1 0 -1.197894 7.387583 2.442205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849854 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646895 4.215456 4.784678 0.000000 5 N 5.382694 3.401477 5.619270 3.012944 0.000000 6 N 6.202312 4.664842 5.723792 3.113665 1.348688 7 N 7.487700 4.498041 5.767574 4.819426 2.185705 8 N 2.551095 5.225506 7.390479 2.793353 4.523700 9 N 9.328336 12.568167 13.213930 9.002065 10.430075 10 C 7.364634 5.125964 5.781463 4.238076 2.077062 11 C 6.296872 3.287386 5.642188 4.142067 1.342544 12 C 3.966872 2.903668 5.893423 2.414953 1.442483 13 C 3.993450 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789322 2.437372 3.822640 15 C 3.752955 3.991112 5.463645 2.909707 5.033106 16 C 1.731130 4.206518 7.104320 2.955819 4.301272 17 C 1.711847 6.243696 9.474169 4.990555 5.951913 18 C 2.538372 6.275136 8.760416 4.097125 5.467306 19 C 8.171536 11.458368 12.307580 7.973745 9.425968 20 C 3.975418 7.547010 9.488103 4.770619 6.242817 21 C 4.688144 8.632150 10.857328 6.107835 7.267416 22 C 6.059574 9.846696 11.669028 6.984533 8.201469 23 C 6.748998 10.107741 11.256057 6.766577 8.246212 24 C 6.283995 9.205375 9.943771 5.591598 7.362076 25 C 4.971911 7.896404 8.987896 4.458365 6.311256 26 C 5.204202 2.363694 3.615463 2.349699 2.869744 27 C 6.352232 3.613440 2.343382 2.640543 3.661747 28 C 7.503111 4.066477 1.344111 4.021672 4.602911 29 C 7.741097 3.611711 2.347469 4.931021 4.929361 30 C 6.834070 2.344118 3.602760 4.781272 4.368024 31 C 5.531433 1.355745 4.055088 3.669419 3.334541 32 H 8.284213 6.171290 6.163043 4.913764 3.115271 33 H 6.208597 2.657365 5.895496 4.683249 2.125865 34 H 4.138285 4.753233 5.717132 0.972631 3.451865 35 H 2.844978 2.359893 6.090177 3.348694 4.011229 36 H 2.442323 7.133002 10.547708 6.047571 6.851546 37 H 4.410413 8.649716 11.382964 6.625019 7.512740 38 H 6.752957 10.705199 12.721558 8.011338 9.059720 39 H 7.106795 9.642329 9.786800 5.758042 7.679781 40 H 4.915239 7.283061 7.966333 3.581169 5.776419 41 H 6.501202 4.497481 2.583700 2.248553 3.931499 42 H 8.765044 4.498112 2.587686 5.970728 5.889160 43 H 7.270205 2.557605 4.499306 5.745326 5.020178 44 H 3.696802 2.323866 6.411451 3.345486 2.051427 45 H 3.625083 3.890304 6.706615 2.569117 2.057794 46 H 4.223721 4.805377 5.409516 2.567571 5.213880 47 H 3.538272 4.576918 6.401248 3.903427 5.931437 48 H 4.648449 3.724783 4.678696 3.272060 5.180199 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850539 6.688252 0.000000 9 N 9.807394 12.012486 7.606788 0.000000 10 C 1.318938 1.355924 6.152412 10.863484 0.000000 11 C 2.201353 1.318696 5.760598 11.720497 2.082982 12 C 2.440382 3.587346 3.289174 9.909938 3.468117 13 C 3.198092 4.419772 2.953782 9.960427 4.223943 14 C 4.643488 5.818235 2.463229 10.008114 5.715035 15 C 5.690878 6.889066 3.133052 10.287441 6.726619 16 C 4.972007 6.463537 1.301552 8.865628 6.189305 17 C 6.463984 8.097581 2.300816 7.744370 7.716411 18 C 5.741353 7.617619 1.376351 6.843714 7.045590 19 C 8.882900 11.095942 6.465032 1.159422 9.993377 20 C 6.221058 8.289313 2.455748 5.377765 7.516384 21 C 7.229881 9.255099 3.729633 4.819518 8.483079 22 C 7.972644 10.080331 4.867821 3.501363 9.181810 23 C 7.831292 10.037014 5.070819 2.586418 9.012294 24 C 6.911192 9.155785 4.228664 3.501533 8.108902 25 C 6.047560 8.245476 2.849231 4.820586 7.316563 26 C 3.620682 4.165661 4.409836 11.310035 4.258106 27 C 4.000063 4.543607 5.167232 11.523922 4.469586 28 C 4.962208 4.962518 6.509930 12.848215 5.123922 29 C 5.549502 5.068106 7.178514 13.908206 5.571967 30 C 5.279212 4.722413 6.658334 13.739686 5.397812 31 C 4.365668 4.258254 5.336285 12.502783 4.761166 32 H 2.094545 2.144705 6.883410 10.892581 1.077444 33 H 3.224353 2.147027 6.088867 12.467568 3.140560 34 H 3.498009 5.418103 1.960793 8.143180 4.745408 35 H 5.063230 5.866535 3.314886 10.914363 6.005716 36 H 7.351601 8.954623 3.340567 7.705721 8.582427 37 H 7.625944 9.512575 4.075954 5.620156 8.859075 38 H 8.842393 10.900135 5.825735 3.483232 10.019410 39 H 7.088654 9.347304 4.861775 3.484065 8.221061 40 H 5.504938 7.690625 2.492031 5.631934 6.768316 41 H 3.954080 4.919469 4.919179 10.748847 4.542423 42 H 6.460840 5.753911 8.246985 14.916035 6.337699 43 H 6.034481 5.190988 7.413509 14.629556 6.056206 44 H 3.283840 3.899641 3.763600 10.633584 4.107116 45 H 2.618744 4.195403 2.695812 8.930764 3.814714 46 H 5.622643 7.074965 2.924573 9.531915 6.711238 47 H 6.651833 7.841351 3.442842 10.486458 7.718130 48 H 5.879575 6.795510 4.132768 11.228115 6.760855 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439412 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866885 3.896907 2.549992 1.529058 0.000000 16 C 5.365667 2.892122 2.503784 1.499654 2.477765 17 C 7.054130 4.644540 4.772175 3.903883 4.682897 18 C 6.703059 4.263548 4.238304 3.656494 4.325975 19 C 10.730352 8.835839 8.880966 8.881364 9.192109 20 C 7.544477 5.242697 5.249706 4.912689 5.438160 21 C 8.531578 6.310162 6.508857 6.131032 6.725058 22 C 9.485651 7.381255 7.567793 7.321302 7.829366 23 C 9.564015 7.548560 7.584867 7.508277 7.869313 24 C 8.698232 6.686581 6.541153 6.558197 6.809107 25 C 7.652430 5.486419 5.286966 5.200035 5.508912 26 C 3.289873 2.527691 1.516852 2.516199 3.004237 27 C 4.023239 3.635921 2.525855 3.555028 3.567904 28 C 4.603706 4.771061 3.793516 4.696173 4.572014 29 C 4.615143 5.106182 4.334281 5.072598 5.081088 30 C 3.981998 4.383989 3.832053 4.406836 4.702383 31 C 3.266116 3.081882 2.546894 3.134102 3.707934 32 H 3.123194 4.454179 5.118839 6.635767 7.563478 33 H 1.077242 2.824330 3.702707 4.709134 5.898373 34 H 4.705290 2.636695 1.919509 2.479204 3.009010 35 H 4.634246 2.753521 2.157468 1.089601 2.153845 36 H 7.918691 5.584717 5.821913 4.936883 5.688579 37 H 8.707999 6.489855 6.815581 6.306851 7.009018 38 H 10.312059 8.254106 8.534793 8.253635 8.805197 39 H 9.001491 7.130688 6.869682 7.025287 7.144930 40 H 7.109795 4.979557 4.552085 4.566366 4.737713 41 H 4.532008 3.894882 2.722456 3.780312 3.654162 42 H 5.438530 6.153185 5.413634 6.115877 6.037328 43 H 4.437183 5.042147 4.676267 5.095441 5.453617 44 H 2.639072 1.086283 2.183298 2.663836 4.134530 45 H 3.272358 1.087347 2.157234 2.846540 4.213212 46 H 6.183921 4.175126 2.772158 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818464 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014990 2.496361 3.708415 1.398908 22 C 5.964681 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753457 2.446515 2.417699 25 C 4.140565 3.761336 2.479098 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734674 27 C 4.828069 7.187818 6.530105 10.533943 7.362838 28 C 6.071539 8.466840 7.874728 11.876788 8.739041 29 C 6.522947 8.911684 8.507783 12.898488 9.517750 30 C 5.829228 8.135200 7.910539 12.682031 9.047040 31 C 4.500168 6.782140 6.560230 11.426214 7.714659 32 H 7.059439 8.501880 7.733253 10.105374 8.039344 33 H 5.474027 7.182345 7.017463 11.440203 8.010636 34 H 2.469942 4.213721 3.203073 7.088031 3.802403 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598743 2.934318 37 H 4.825403 2.718417 2.721981 4.570542 2.155825 38 H 6.851465 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876082 4.619404 2.667717 3.397234 40 H 3.756365 4.032716 2.677065 4.580231 2.144417 41 H 4.847863 7.102463 6.268451 9.800968 6.920212 42 H 7.580136 9.971446 9.579788 13.920788 10.586198 43 H 6.474694 8.684836 8.601678 13.554869 9.808993 44 H 3.044573 4.662537 4.599584 9.535269 5.743990 45 H 2.631889 3.929962 3.455323 7.854249 4.314616 46 H 2.745157 4.782297 4.140392 8.473092 5.014329 47 H 2.699074 4.526463 4.395795 9.382319 5.560896 48 H 3.427887 5.713592 5.374938 10.150516 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015498 9.053784 8.999349 7.884729 6.674157 27 C 8.706504 9.618783 9.369049 8.138616 7.046369 28 C 10.083495 11.000261 10.732577 9.483797 8.412452 29 C 10.820361 11.833875 11.693959 10.504727 9.356091 30 C 10.279682 11.387057 11.407486 10.316222 9.085436 31 C 8.923715 10.050485 10.126346 9.084729 7.825786 32 H 8.966999 9.530698 9.244657 8.346217 7.705338 33 H 8.978165 10.028481 10.214571 9.380170 8.252420 34 H 5.149000 6.027415 5.843899 4.703085 3.517489 35 H 6.802512 8.064232 8.377823 7.511466 6.139641 36 H 2.909789 4.235112 5.267329 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286203 9.086827 8.704974 7.418123 6.423294 42 H 11.894915 12.899766 12.734080 11.525439 10.396524 43 H 10.990628 12.148212 12.253396 11.212086 9.951466 44 H 6.708087 7.877772 8.206552 7.445313 6.197488 45 H 5.310741 6.356177 6.568106 5.796519 4.630762 46 H 6.362600 7.338365 7.212598 6.061779 4.842070 47 H 6.749144 7.894650 8.044826 7.085335 5.784750 48 H 7.780635 8.868279 8.852727 7.736752 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138069 5.137047 5.711975 6.258506 6.254114 33 H 3.394560 4.308483 4.738226 4.449465 3.558645 34 H 3.181728 3.591585 4.973235 5.854997 5.614894 35 H 2.709740 3.938255 4.876731 4.949924 4.039022 36 H 7.234982 8.256501 9.528795 9.938567 9.113653 37 H 8.326344 9.154229 10.513599 11.135867 10.472998 38 H 10.034456 10.646284 12.028674 12.830233 12.335279 39 H 8.100613 8.172234 9.469085 10.584143 10.535686 40 H 5.845241 6.097165 7.445367 8.444283 8.269834 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197832 5.176404 5.237194 4.263600 45 H 3.443742 4.433337 5.668835 6.124746 5.451745 46 H 3.360035 3.611656 4.716531 5.485203 5.324323 47 H 3.995922 4.610994 5.522539 5.912960 5.448122 48 H 2.664140 3.038843 3.795235 4.214872 3.949842 31 32 33 34 35 31 C 0.000000 32 H 5.716777 0.000000 33 H 2.932494 4.152789 0.000000 34 H 4.416178 5.389044 5.246775 0.000000 35 H 2.804371 7.004391 4.399143 3.488489 0.000000 36 H 7.763781 9.349356 8.016313 5.250110 5.199815 37 H 9.098935 9.416086 9.050851 5.696609 6.828917 38 H 10.984154 10.352243 10.832903 7.057458 8.936654 39 H 9.376964 8.350186 9.752587 4.963618 8.037999 40 H 7.066944 7.169690 7.724438 2.690509 5.584983 41 H 3.358331 5.064388 5.007840 3.154413 4.414023 42 H 3.376739 6.941995 5.223245 6.904349 5.947251 43 H 2.129389 6.932765 3.785497 6.532424 4.530595 44 H 2.972094 5.153430 2.541043 3.533794 2.451127 45 H 4.130980 4.682537 3.704999 2.395662 3.255603 46 H 4.353283 7.438528 6.392344 2.552607 3.054035 47 H 4.500940 8.579565 6.691686 3.836879 2.508508 48 H 3.199548 7.594941 5.775254 3.652357 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304109 4.943526 4.291544 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175717 8.844689 10.138025 7.347776 5.422088 42 H 10.993773 12.213867 13.900899 11.566138 9.465797 43 H 9.610538 11.099391 13.062762 11.485296 9.182106 44 H 5.522524 6.719752 8.685270 7.982805 5.776881 45 H 4.826552 5.503572 7.206835 6.318185 4.271941 46 H 5.799919 6.801969 8.358378 6.287428 3.970998 47 H 5.429643 6.936449 8.818243 7.500030 5.133420 48 H 6.718185 8.072321 9.856937 7.990553 5.625200 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246659 4.715713 0.000000 45 H 4.478377 7.181629 6.118494 1.767061 0.000000 46 H 3.371363 6.436856 6.187908 4.651684 4.332074 47 H 4.720073 6.816388 6.074727 4.766625 4.906482 48 H 3.315717 5.103951 4.705239 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389036 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6626042576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6227517873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000034 0.000007 -0.000006 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2008. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 20. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1212 314. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000105 0.000005794 0.000002233 2 9 0.000002908 0.000004391 0.000002034 3 9 -0.000002798 -0.000002483 -0.000001321 4 8 -0.000001164 -0.000001332 -0.000000604 5 7 0.000004981 -0.000001230 0.000000017 6 7 0.000004877 -0.000003834 -0.000000959 7 7 0.000007388 -0.000003171 -0.000000207 8 7 -0.000001554 0.000001283 0.000000380 9 7 -0.000003719 -0.000007472 -0.000003394 10 6 0.000006291 -0.000004928 -0.000001096 11 6 0.000006433 -0.000000705 0.000000389 12 6 0.000003053 0.000000421 0.000000564 13 6 0.000000450 0.000000738 0.000000338 14 6 -0.000001203 0.000003238 0.000001177 15 6 -0.000004119 0.000003462 0.000000909 16 6 -0.000000893 0.000003116 0.000001127 17 6 -0.000000265 0.000004050 0.000001516 18 6 -0.000001067 0.000001764 0.000000549 19 6 -0.000003102 -0.000006061 -0.000002583 20 6 -0.000001647 -0.000000216 -0.000000258 21 6 -0.000000881 -0.000000012 -0.000000135 22 6 -0.000001423 -0.000001832 -0.000000918 23 6 -0.000002733 -0.000003987 -0.000001885 24 6 -0.000003507 -0.000004245 -0.000002144 25 6 -0.000002905 -0.000002385 -0.000001288 26 6 0.000000151 0.000000901 0.000000367 27 6 -0.000001203 -0.000000931 -0.000000588 28 6 -0.000001465 -0.000000776 -0.000000351 29 6 -0.000000053 0.000001025 0.000000329 30 6 0.000001444 0.000002746 0.000001150 31 6 0.000001389 0.000002685 0.000001227 32 1 0.000006680 -0.000006783 -0.000001875 33 1 0.000006934 0.000000862 0.000001198 34 1 -0.000001325 -0.000001175 -0.000000647 35 1 -0.000000166 0.000004839 0.000001852 36 1 0.000000161 0.000004961 0.000001954 37 1 0.000000185 0.000001635 0.000000662 38 1 -0.000000778 -0.000001690 -0.000000715 39 1 -0.000004469 -0.000005912 -0.000002837 40 1 -0.000003556 -0.000002556 -0.000001386 41 1 -0.000002378 -0.000002290 -0.000001197 42 1 -0.000000226 0.000001033 0.000000396 43 1 0.000002421 0.000004200 0.000001933 44 1 0.000004063 0.000002348 0.000001372 45 1 0.000003218 0.000000112 0.000000435 46 1 -0.000005142 0.000001781 0.000000082 47 1 -0.000005077 0.000005090 0.000001360 48 1 -0.000004314 0.000003532 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007472 RMS 0.000002833 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 0.000000056 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= 1.51D-10 DEPred=-2.32D-11 R=-6.49D+00 Trust test=-6.49D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.60557478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221166D-03 Quartic linear search produced a step of -0.95062. Iteration 1 RMS(Cart)= 0.00003080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 -0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 0.00000 2.94836 R22 2.86643 0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 -0.00000 0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77038 -0.00000 -0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 0.00000 2.69663 R33 2.64355 -0.00000 -0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 0.00000 2.64090 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 -0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85417 0.00000 -0.00000 0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 0.00000 2.12745 A5 2.23735 -0.00000 -0.00000 0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 -0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 -0.00000 0.00000 1.78533 A8 1.95802 -0.00000 -0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 -0.00000 0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 -0.00000 0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 -0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 -0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 -0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89841 0.00000 -0.00000 -0.00000 -0.00000 1.89841 A21 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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 0.000031 0.000004 NO Predicted change in Energy=-2.946890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902631 8.103285 6.707134 2 9 0 -1.697540 11.031069 3.033323 3 9 0 2.321381 9.169077 -0.073994 4 8 0 1.177221 8.315199 4.492728 5 7 0 1.079585 11.286791 4.980635 6 7 0 2.365601 11.070330 5.324534 7 7 0 2.158104 13.025416 4.211684 8 7 0 -0.480595 7.326326 6.511787 9 7 0 3.577255 4.015141 12.028412 10 6 0 2.968206 12.140251 4.843149 11 6 0 0.976803 12.448677 4.315893 12 6 0 0.046933 10.313849 5.240964 13 6 0 0.063466 9.133606 4.239665 14 6 0 -1.258226 8.319402 4.395991 15 6 0 -1.262759 7.089752 3.487169 16 6 0 -1.428023 7.895496 5.824429 17 6 0 -2.170553 7.374865 8.072377 18 6 0 -0.877250 7.027814 7.795492 19 6 0 2.820833 4.525218 11.312934 20 6 0 0.069063 6.385241 8.712454 21 6 0 -0.209552 6.270297 10.078509 22 6 0 0.686224 5.659424 10.933965 23 6 0 1.889845 5.153191 10.432464 24 6 0 2.181546 5.265149 9.070336 25 6 0 1.275836 5.875766 8.223206 26 6 0 0.192928 9.629564 2.812044 27 6 0 1.221441 9.171282 1.995201 28 6 0 1.317946 9.627574 0.693818 29 6 0 0.424523 10.533186 0.153493 30 6 0 -0.603790 11.000364 0.960243 31 6 0 -0.697578 10.542473 2.259118 32 1 0 4.028975 12.289555 4.958753 33 1 0 0.036824 12.824733 3.947827 34 1 0 0.991242 7.853611 5.328407 35 1 0 -2.085154 8.975312 4.125430 36 1 0 -2.727369 7.232273 8.982121 37 1 0 -1.127908 6.671735 10.482415 38 1 0 0.464209 5.577255 11.987852 39 1 0 3.110970 4.872895 8.683932 40 1 0 1.495143 5.957206 7.169207 41 1 0 1.937585 8.464197 2.381888 42 1 0 0.535079 10.864577 -0.868049 43 1 0 -1.328194 11.713686 0.596325 44 1 0 -0.907537 10.831556 5.209668 45 1 0 0.199278 9.921147 6.243410 46 1 0 -0.412464 6.452164 3.721741 47 1 0 -2.178390 6.518455 3.627674 48 1 0 -1.197892 7.387582 2.442200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626118 5.410559 0.000000 4 O 4.646902 4.215455 4.784679 0.000000 5 N 5.382709 3.401446 5.619256 3.012963 0.000000 6 N 6.202354 4.664793 5.723707 3.113662 1.348688 7 N 7.487702 4.497994 5.767586 4.819467 2.185705 8 N 2.551095 5.225494 7.390488 2.793354 4.523701 9 N 9.328335 12.568147 13.213951 9.002066 10.430073 10 C 7.364663 5.125909 5.781397 4.238094 2.077062 11 C 6.296862 3.287356 5.642231 4.142110 1.342544 12 C 3.966885 2.903664 5.893419 2.414956 1.442483 13 C 3.993456 2.856005 4.868993 1.405091 2.493540 14 C 2.844672 3.066430 5.789326 2.437371 3.822638 15 C 3.752946 3.991114 5.463656 2.909703 5.033106 16 C 1.731130 4.206511 7.104325 2.955821 4.301276 17 C 1.711847 6.243687 9.474176 4.990562 5.951927 18 C 2.538372 6.275124 8.760425 4.097129 5.467313 19 C 8.171536 11.458349 12.307600 7.973747 9.425966 20 C 3.975418 7.546995 9.488115 4.770622 6.242822 21 C 4.688143 8.632131 10.857341 6.107840 7.267421 22 C 6.059574 9.846676 11.669043 6.984537 8.201472 23 C 6.748997 10.107723 11.256075 6.766580 8.246212 24 C 6.283995 9.205360 9.943791 5.591598 7.362075 25 C 4.971911 7.896391 8.987913 4.458366 6.311258 26 C 5.204204 2.363694 3.615463 2.349699 2.869730 27 C 6.352236 3.613440 2.343382 2.640544 3.661737 28 C 7.503113 4.066477 1.344111 4.021673 4.602892 29 C 7.741097 3.611712 2.347469 4.931022 4.929333 30 C 6.834069 2.344119 3.602761 4.781272 4.367990 31 C 5.531433 1.355745 4.055088 3.669419 3.334512 32 H 8.284253 6.171227 6.162938 4.913776 3.115271 33 H 6.208562 2.657361 5.895597 4.683302 2.125866 34 H 4.138294 4.753229 5.717136 0.972631 3.451880 35 H 2.844978 2.359889 6.090176 3.348693 4.011220 36 H 2.442323 7.132993 10.547715 6.047578 6.851562 37 H 4.410411 8.649696 11.382973 6.625024 7.512747 38 H 6.752956 10.705177 12.721572 8.011342 9.059723 39 H 7.106795 9.642315 9.786822 5.758040 7.679778 40 H 4.915240 7.283052 7.966351 3.581166 5.776419 41 H 6.501208 4.497480 2.583701 2.248555 3.931500 42 H 8.765044 4.498112 2.587686 5.970729 5.889130 43 H 7.270202 2.557605 4.499306 5.745326 5.020140 44 H 3.696791 2.323874 6.411461 3.345485 2.051426 45 H 3.625120 3.890309 6.706603 2.569112 2.057797 46 H 4.223708 4.805383 5.409540 2.567570 5.213889 47 H 3.538260 4.576915 6.401256 3.903426 5.931436 48 H 4.648444 3.724791 4.678700 3.272048 5.180191 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850563 6.688261 0.000000 9 N 9.807435 12.012505 7.606789 0.000000 10 C 1.318938 1.355924 6.152435 10.863533 0.000000 11 C 2.201354 1.318697 5.760594 11.720487 2.082982 12 C 2.440383 3.587347 3.289160 9.909912 3.468117 13 C 3.198072 4.419783 2.953777 9.960420 4.223935 14 C 4.643480 5.818233 2.463230 10.008116 5.715029 15 C 5.690861 6.889074 3.133059 10.287458 6.726610 16 C 4.972027 6.463539 1.301552 8.865628 6.189321 17 C 6.464038 8.097589 2.300816 7.744369 7.716454 18 C 5.741398 7.617630 1.376351 6.843714 7.045628 19 C 8.882943 11.095960 6.465033 1.159422 9.993427 20 C 6.221104 8.289327 2.455748 5.377765 7.516428 21 C 7.229937 9.255110 3.729633 4.819518 8.483130 22 C 7.972699 10.080344 4.867821 3.501363 9.181863 23 C 7.831336 10.037031 5.070819 2.586418 9.012342 24 C 6.911225 9.155806 4.228666 3.501533 8.108944 25 C 6.047592 8.245495 2.849233 4.820586 7.316602 26 C 3.620624 4.165660 4.409835 11.310033 4.258063 27 C 3.999993 4.543620 5.167237 11.523930 4.469538 28 C 4.962122 4.962517 6.509936 12.848226 5.123851 29 C 5.549411 5.068079 7.178516 13.908210 5.571880 30 C 5.279130 4.722368 6.658332 13.739681 5.397727 31 C 4.365601 4.258220 5.336280 12.502774 4.761101 32 H 2.094546 2.144705 6.883442 10.892661 1.077444 33 H 3.224353 2.147026 6.088850 12.467534 3.140560 34 H 3.498021 5.418136 1.960797 8.143180 4.745433 35 H 5.063217 5.866517 3.314885 10.914362 6.005698 36 H 7.351664 8.954631 3.340567 7.705719 8.582477 37 H 7.626007 9.512582 4.075953 5.620156 8.859128 38 H 8.842453 10.900145 5.825735 3.483232 10.019466 39 H 7.088676 9.347328 4.861776 3.484065 8.221098 40 H 5.504957 7.690647 2.492033 5.631934 6.768346 41 H 3.954022 4.919503 4.919188 10.748862 4.542396 42 H 6.460745 5.753879 8.246988 14.916042 6.337604 43 H 6.034400 5.190928 7.413505 14.629547 6.056115 44 H 3.283844 3.899634 3.763566 10.633538 4.107116 45 H 2.618761 4.195402 2.695802 8.930727 3.814724 46 H 5.622636 7.074991 2.924579 9.531932 6.711245 47 H 6.651823 7.841351 3.442858 10.486488 7.718123 48 H 5.879537 6.795509 4.132773 11.228127 6.760827 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439432 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892121 2.503784 1.499654 2.477765 17 C 7.054118 4.644542 4.772178 3.903883 4.682895 18 C 6.703050 4.263538 4.238303 3.656494 4.325979 19 C 10.730342 8.835814 8.880960 8.881366 9.192125 20 C 7.544468 5.242680 5.249703 4.912690 5.438169 21 C 8.531562 6.310145 6.508853 6.131032 6.725065 22 C 9.485635 7.381235 7.567788 7.321302 7.829376 23 C 9.564006 7.548536 7.584862 7.508279 7.869326 24 C 8.698230 6.686556 6.541147 6.558200 6.809123 25 C 7.652429 5.486397 5.286961 5.200038 5.508926 26 C 3.289897 2.527689 1.516851 2.516200 3.004241 27 C 4.023280 3.635919 2.525856 3.555030 3.567911 28 C 4.603741 4.771057 3.793516 4.696176 4.572023 29 C 4.615159 5.106177 4.334281 5.072600 5.081098 30 C 3.981993 4.383984 3.832053 4.406837 4.702392 31 C 3.266112 3.081878 2.546893 3.134102 3.707941 32 H 3.123195 4.454180 5.118825 6.635760 7.563462 33 H 1.077242 2.824331 3.702742 4.709141 5.898401 34 H 4.705318 2.636690 1.919508 2.479207 3.009012 35 H 4.634233 2.753523 2.157469 1.089601 2.153845 36 H 7.918677 5.584722 5.821916 4.936883 5.688575 37 H 8.707977 6.489843 6.815578 6.306849 7.009022 38 H 10.312039 8.254086 8.534789 8.253635 8.805206 39 H 9.001494 7.130661 6.869675 7.025291 7.144949 40 H 7.109802 4.979536 4.552080 4.566370 4.737730 41 H 4.532060 3.894881 2.722456 3.780315 3.654168 42 H 5.438543 6.153180 5.413634 6.115879 6.037339 43 H 4.437162 5.042141 4.676266 5.095441 5.453626 44 H 2.639062 1.086283 2.183297 2.663826 4.134523 45 H 3.272350 1.087347 2.157235 2.846552 4.213219 46 H 6.183950 4.175128 2.772162 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818479 4.236237 2.805441 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191996 5.722687 10.257942 6.734672 27 C 4.828072 7.187823 6.530110 10.533951 7.362845 28 C 6.071542 8.466845 7.874733 11.876799 8.739048 29 C 6.522949 8.911685 8.507785 12.898493 9.517752 30 C 5.829226 8.135197 7.910535 12.682026 9.047036 31 C 4.500165 6.782136 6.560225 11.426206 7.714652 32 H 7.059461 8.501940 7.733308 10.105452 8.039409 33 H 5.474011 7.182304 7.017431 11.440169 8.010603 34 H 2.469947 4.213730 3.203079 7.088031 3.802407 35 H 2.117645 4.259943 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677066 4.580231 2.144417 41 H 4.847869 7.102472 6.268461 9.800984 6.920224 42 H 7.580138 9.971447 9.579790 13.920794 10.586201 43 H 6.474691 8.684831 8.601672 13.554860 9.808986 44 H 3.044550 4.662512 4.599550 9.535224 5.743951 45 H 2.631904 3.929983 3.455322 7.854215 4.314599 46 H 2.745153 4.782289 4.140393 8.473108 5.014336 47 H 2.699078 4.526464 4.395807 9.382348 5.560915 48 H 3.427887 5.713591 5.374940 10.150528 6.475025 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053781 8.999347 7.884728 6.674156 27 C 8.706510 9.618789 9.369057 8.138625 7.046377 28 C 10.083501 11.000269 10.732587 9.483808 8.412463 29 C 10.820361 11.833876 11.693963 10.504734 9.356097 30 C 10.279675 11.387050 11.407481 10.316220 9.085435 31 C 8.923706 10.050475 10.126337 9.084723 7.825782 32 H 8.967077 9.530781 9.244733 8.346280 7.705395 33 H 8.978117 10.028434 10.214537 9.380151 8.252403 34 H 5.149005 6.027419 5.843900 4.703084 3.517489 35 H 6.802509 8.064229 8.377822 7.511466 6.139642 36 H 2.909788 4.235111 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286215 9.086841 8.704988 7.418137 6.423308 42 H 11.894915 12.899768 12.734085 11.525448 10.396532 43 H 10.990617 12.148200 12.253388 11.212081 9.951462 44 H 6.708045 7.877728 8.206508 7.445271 6.197449 45 H 5.310728 6.356155 6.568074 5.796483 4.630732 46 H 6.362605 7.338374 7.212612 6.061796 4.842084 47 H 6.749161 7.894671 8.044853 7.085364 5.784777 48 H 7.780640 8.868286 8.852737 7.736764 6.467221 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138012 5.136976 5.711873 6.258389 6.254008 33 H 3.394625 4.308570 4.738320 4.449547 3.558703 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039020 36 H 7.234984 8.256507 9.528799 9.938567 9.113650 37 H 8.326341 9.154233 10.513602 11.135865 10.472989 38 H 10.034453 10.646291 12.028681 12.830233 12.335270 39 H 8.100613 8.172244 9.469099 10.584152 10.535686 40 H 5.845242 6.097175 7.445380 8.444292 8.269837 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237205 4.263610 45 H 3.443739 4.433328 5.668826 6.124738 5.451741 46 H 3.360047 3.611674 4.716552 5.485223 5.324340 47 H 3.995923 4.610999 5.522545 5.912965 5.448125 48 H 2.664141 3.038842 3.795240 4.214882 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716698 0.000000 33 H 2.932541 4.152789 0.000000 34 H 4.416177 5.389069 5.246805 0.000000 35 H 2.804368 7.004371 4.399134 3.488492 0.000000 36 H 7.763778 9.349426 8.016264 5.250119 5.199815 37 H 9.098924 9.416166 9.050792 5.696616 6.828913 38 H 10.984143 10.352331 10.832848 7.057462 8.936650 39 H 9.376960 8.350242 9.752578 4.963614 8.038001 40 H 7.066943 7.169733 7.724436 2.690505 5.584986 41 H 3.358331 5.064338 5.007927 3.154418 4.414023 42 H 3.376739 6.941865 5.223326 6.904351 5.947250 43 H 2.129389 6.932652 3.785534 6.532424 4.530592 44 H 2.972104 5.153433 2.541027 3.533781 2.451121 45 H 4.130978 4.682551 3.704984 2.395651 3.255622 46 H 4.353295 7.438529 6.392387 2.552611 3.054035 47 H 4.500941 8.579554 6.691698 3.836887 2.508505 48 H 3.199557 7.594901 5.775296 3.652353 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291544 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175726 8.844700 10.138038 7.347791 5.422102 42 H 10.993773 12.213865 13.900899 11.566149 9.465807 43 H 9.610532 11.099377 13.062748 11.485294 9.182106 44 H 5.522502 6.719712 8.685225 7.982765 5.776846 45 H 4.826576 5.503568 7.206816 6.318144 4.271908 46 H 5.799910 6.801970 8.358386 6.287449 3.971017 47 H 5.429642 6.936460 8.818262 7.500062 5.133449 48 H 6.718183 8.072323 9.856943 7.990567 5.625212 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246670 4.715723 0.000000 45 H 4.478368 7.181621 6.118492 1.767061 0.000000 46 H 3.371381 6.436878 6.187923 4.651676 4.332077 47 H 4.720079 6.816394 6.074729 4.766614 4.906495 48 H 3.315712 5.103962 4.705253 4.427656 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632199494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233674598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000013 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000029 -0.000007 0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 0.000005818 0.000002272 2 9 0.000002918 0.000004369 0.000002037 3 9 -0.000002834 -0.000002480 -0.000001277 4 8 -0.000001058 -0.000001273 -0.000000634 5 7 0.000004898 -0.000001378 0.000000195 6 7 0.000004603 -0.000003700 -0.000000800 7 7 0.000007662 -0.000003088 -0.000000269 8 7 -0.000001528 0.000001248 0.000000344 9 7 -0.000003680 -0.000007509 -0.000003364 10 6 0.000006260 -0.000004801 -0.000001160 11 6 0.000006463 -0.000001036 0.000000271 12 6 0.000003226 0.000000644 0.000000570 13 6 0.000000187 0.000000786 0.000000327 14 6 -0.000001075 0.000003240 0.000001149 15 6 -0.000004096 0.000003400 0.000000846 16 6 -0.000000888 0.000003149 0.000001201 17 6 -0.000000219 0.000004063 0.000001565 18 6 -0.000001071 0.000001781 0.000000464 19 6 -0.000003145 -0.000006019 -0.000002625 20 6 -0.000001647 -0.000000212 -0.000000283 21 6 -0.000000879 -0.000000018 -0.000000120 22 6 -0.000001444 -0.000001857 -0.000000874 23 6 -0.000002706 -0.000004006 -0.000001869 24 6 -0.000003473 -0.000004240 -0.000002145 25 6 -0.000002950 -0.000002359 -0.000001296 26 6 0.000000123 0.000000852 0.000000361 27 6 -0.000001278 -0.000000902 -0.000000544 28 6 -0.000001416 -0.000000744 -0.000000535 29 6 -0.000000067 0.000000990 0.000000418 30 6 0.000001381 0.000002751 0.000001212 31 6 0.000001427 0.000002651 0.000001146 32 1 0.000006664 -0.000006821 -0.000001858 33 1 0.000006898 0.000000923 0.000001158 34 1 -0.000001379 -0.000001239 -0.000000645 35 1 -0.000000128 0.000004816 0.000001854 36 1 0.000000136 0.000004961 0.000001945 37 1 0.000000174 0.000001619 0.000000651 38 1 -0.000000778 -0.000001697 -0.000000739 39 1 -0.000004472 -0.000005906 -0.000002827 40 1 -0.000003561 -0.000002546 -0.000001390 41 1 -0.000002354 -0.000002323 -0.000001177 42 1 -0.000000217 0.000001027 0.000000386 43 1 0.000002440 0.000004194 0.000001914 44 1 0.000004188 0.000002414 0.000001456 45 1 0.000003168 0.000000007 0.000000370 46 1 -0.000005137 0.000001797 0.000000071 47 1 -0.000005079 0.000005108 0.000001397 48 1 -0.000004331 0.000003548 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007662 RMS 0.000002834 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 0.000000030 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= -1.76D-10 DEPred=-2.95D-11 R= 5.97D+00 Trust test= 5.97D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.94044129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221179D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 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2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 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-0.00000 3.13376 D102 -0.00905 0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.279222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103283 6.707135 2 9 0 -1.697549 11.031072 3.033316 3 9 0 2.321368 9.169069 -0.073998 4 8 0 1.177216 8.315210 4.492728 5 7 0 1.079590 11.286787 4.980645 6 7 0 2.365593 11.070325 5.324591 7 7 0 2.158145 13.025388 4.211691 8 7 0 -0.480596 7.326329 6.511786 9 7 0 3.577268 4.015156 12.028408 10 6 0 2.968221 12.140231 4.843201 11 6 0 0.976837 12.448659 4.315873 12 6 0 0.046924 10.313857 5.240961 13 6 0 0.063458 9.133613 4.239664 14 6 0 -1.258231 8.319406 4.395991 15 6 0 -1.262762 7.089756 3.487169 16 6 0 -1.428027 7.895497 5.824429 17 6 0 -2.170554 7.374861 8.072375 18 6 0 -0.877250 7.027814 7.795490 19 6 0 2.820843 4.525229 11.312931 20 6 0 0.069065 6.385243 8.712451 21 6 0 -0.209556 6.270283 10.078503 22 6 0 0.686222 5.659412 10.933959 23 6 0 1.889852 5.153199 10.432461 24 6 0 2.181560 5.265174 9.070335 25 6 0 1.275847 5.875787 8.223205 26 6 0 0.192919 9.629567 2.812040 27 6 0 1.221431 9.171282 1.995198 28 6 0 1.317934 9.627569 0.693812 29 6 0 0.424511 10.533178 0.153486 30 6 0 -0.603802 11.000359 0.960235 31 6 0 -0.697588 10.542473 2.259111 32 1 0 4.028987 12.289532 4.958837 33 1 0 0.036872 12.824713 3.947770 34 1 0 0.991237 7.853620 5.328406 35 1 0 -2.085160 8.975314 4.125431 36 1 0 -2.727369 7.232268 8.982120 37 1 0 -1.127920 6.671704 10.482409 38 1 0 0.464201 5.577230 11.987844 39 1 0 3.110990 4.872935 8.683932 40 1 0 1.495159 5.957239 7.169209 41 1 0 1.937575 8.464198 2.381886 42 1 0 0.535065 10.864566 -0.868058 43 1 0 -1.328207 11.713679 0.596314 44 1 0 -0.907540 10.831573 5.209654 45 1 0 0.199253 9.921154 6.243409 46 1 0 -0.412462 6.452174 3.721734 47 1 0 -2.178390 6.518454 3.627679 48 1 0 -1.197904 7.387588 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849858 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646901 4.215456 4.784678 0.000000 5 N 5.382711 3.401468 5.619267 3.012949 0.000000 6 N 6.202337 4.664826 5.723766 3.113662 1.348688 7 N 7.487713 4.498027 5.767579 4.819437 2.185705 8 N 2.551095 5.225500 7.390483 2.793353 4.523694 9 N 9.328336 12.568152 13.213945 9.002065 10.430052 10 C 7.364655 5.125947 5.781443 4.238079 2.077062 11 C 6.296882 3.287377 5.642202 4.142080 1.342544 12 C 3.966887 2.903667 5.893422 2.414954 1.442483 13 C 3.993457 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066434 5.789323 2.437371 3.822639 15 C 3.752945 3.991114 5.463647 2.909705 5.033106 16 C 1.731130 4.206517 7.104322 2.955821 4.301274 17 C 1.711847 6.243695 9.474173 4.990561 5.951924 18 C 2.538372 6.275131 8.760421 4.097128 5.467306 19 C 8.171537 11.458354 12.307594 7.973746 9.425947 20 C 3.975418 7.547001 9.488111 4.770622 6.242810 21 C 4.688143 8.632144 10.857340 6.107843 7.267419 22 C 6.059573 9.846687 11.669041 6.984539 8.201466 23 C 6.748998 10.107729 11.256070 6.766579 8.246195 24 C 6.283996 9.205361 9.943781 5.591593 7.362047 25 C 4.971912 7.896391 8.987903 4.458360 6.311231 26 C 5.204206 2.363694 3.615463 2.349699 2.869740 27 C 6.352235 3.613440 2.343382 2.640544 3.661745 28 C 7.503112 4.066477 1.344111 4.021672 4.602906 29 C 7.741099 3.611711 2.347469 4.931022 4.929353 30 C 6.834072 2.344118 3.602760 4.781272 4.368014 31 C 5.531437 1.355745 4.055088 3.669419 3.334533 32 H 8.284238 6.171270 6.163009 4.913765 3.115271 33 H 6.208599 2.657365 5.895529 4.683266 2.125866 34 H 4.138292 4.753231 5.717134 0.972631 3.451866 35 H 2.844978 2.359894 6.090175 3.348693 4.011227 36 H 2.442323 7.133001 10.547711 6.047577 6.851559 37 H 4.410410 8.649714 11.382976 6.625031 7.512755 38 H 6.752955 10.705191 12.721572 8.011347 9.059723 39 H 7.106796 9.642312 9.786809 5.758032 7.679742 40 H 4.915241 7.283047 7.966337 3.581154 5.776382 41 H 6.501205 4.497481 2.583700 2.248554 3.931500 42 H 8.765045 4.498112 2.587686 5.970729 5.889151 43 H 7.270207 2.557605 4.499306 5.745327 5.020167 44 H 3.696812 2.323868 6.411454 3.345486 2.051427 45 H 3.625107 3.890305 6.706612 2.569115 2.057795 46 H 4.223711 4.805380 5.409522 2.567570 5.213882 47 H 3.538257 4.576920 6.401249 3.903426 5.931437 48 H 4.648441 3.724787 4.678696 3.272056 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850539 6.688249 0.000000 9 N 9.807381 12.012463 7.606789 0.000000 10 C 1.318938 1.355924 6.152412 10.863470 0.000000 11 C 2.201354 1.318697 5.760591 11.720469 2.082982 12 C 2.440382 3.587346 3.289164 9.909914 3.468117 13 C 3.198085 4.419775 2.953779 9.960421 4.223939 14 C 4.643484 5.818234 2.463230 10.008116 5.715032 15 C 5.690871 6.889069 3.133059 10.287459 6.726615 16 C 4.972013 6.463539 1.301552 8.865629 6.189311 17 C 6.464008 8.097591 2.300816 7.744370 7.716432 18 C 5.741365 7.617621 1.376351 6.843714 7.045600 19 C 8.882890 11.095922 6.465033 1.159422 9.993366 20 C 6.221063 8.289308 2.455748 5.377766 7.516388 21 C 7.229902 9.255104 3.729634 4.819519 8.483098 22 C 7.972658 10.080330 4.867822 3.501363 9.181822 23 C 7.831286 10.036997 5.070820 2.586418 9.012287 24 C 6.911168 9.155758 4.228665 3.501534 8.108879 25 C 6.047539 8.245453 2.849232 4.820586 7.316544 26 C 3.620663 4.165661 4.409835 11.310033 4.258092 27 C 4.000041 4.543611 5.167235 11.523928 4.469570 28 C 4.962181 4.962519 6.509933 12.848223 5.123900 29 C 5.549474 5.068099 7.178515 13.908209 5.571940 30 C 5.279186 4.722400 6.658333 13.739682 5.397786 31 C 4.365647 4.258244 5.336282 12.502776 4.761146 32 H 2.094545 2.144705 6.883413 10.892574 1.077444 33 H 3.224353 2.147027 6.088857 12.467534 3.140560 34 H 3.498008 5.418109 1.960795 8.143181 4.745411 35 H 5.063226 5.866530 3.314886 10.914362 6.005710 36 H 7.351630 8.954635 3.340567 7.705720 8.582453 37 H 7.625980 9.512593 4.075955 5.620156 8.859109 38 H 8.842416 10.900140 5.825736 3.483232 10.019432 39 H 7.088613 9.347264 4.861775 3.484066 8.221022 40 H 5.504899 7.690591 2.492031 5.631934 6.768280 41 H 3.954062 4.919480 4.919184 10.748858 4.542414 42 H 6.460811 5.753902 8.246986 14.916040 6.337670 43 H 6.034456 5.190971 7.413507 14.629549 6.056178 44 H 3.283841 3.899639 3.763584 10.633553 4.107116 45 H 2.618749 4.195403 2.695801 8.930734 3.814717 46 H 5.622638 7.074972 2.924582 9.531937 6.711238 47 H 6.651828 7.841351 3.442853 10.486483 7.718126 48 H 5.879562 6.795510 4.132774 11.228133 6.760845 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439418 1.547852 0.000000 14 C 4.696027 2.528880 1.560202 0.000000 15 C 5.866889 3.896908 2.549992 1.529058 0.000000 16 C 5.365667 2.892123 2.503785 1.499654 2.477765 17 C 7.054133 4.644546 4.772179 3.903883 4.682894 18 C 6.703054 4.263543 4.238304 3.656494 4.325979 19 C 10.730326 8.835817 8.880961 8.881367 9.192126 20 C 7.544465 5.242685 5.249704 4.912690 5.438169 21 C 8.531574 6.310158 6.508859 6.131033 6.725063 22 C 9.485641 7.381245 7.567793 7.321303 7.829375 23 C 9.563993 7.548539 7.584863 7.508279 7.869328 24 C 8.698202 6.686552 6.541144 6.558200 6.809127 25 C 7.652404 5.486392 5.286957 5.200038 5.508929 26 C 3.289881 2.527691 1.516852 2.516199 3.004238 27 C 4.023252 3.635921 2.525856 3.555028 3.567905 28 C 4.603718 4.771060 3.793516 4.696173 4.572016 29 C 4.615149 5.106180 4.334281 5.072599 5.081091 30 C 3.981997 4.383987 3.832053 4.406836 4.702387 31 C 3.266116 3.081881 2.546894 3.134103 3.707937 32 H 3.123194 4.454179 5.118833 6.635764 7.563470 33 H 1.077242 2.824330 3.702719 4.709138 5.898384 34 H 4.705296 2.636691 1.919508 2.479205 3.009012 35 H 4.634244 2.753522 2.157468 1.089601 2.153845 36 H 7.918695 5.584726 5.821917 4.936883 5.688574 37 H 8.708005 6.489862 6.815588 6.306852 7.009018 38 H 10.312053 8.254101 8.534796 8.253637 8.805204 39 H 9.001452 7.130651 6.869669 7.025290 7.144954 40 H 7.109761 4.979522 4.552071 4.566369 4.737736 41 H 4.532025 3.894882 2.722456 3.780312 3.654162 42 H 5.438535 6.153184 5.413634 6.115878 6.037331 43 H 4.437177 5.042145 4.676267 5.095442 5.453621 44 H 2.639069 1.086283 2.183298 2.663834 4.134529 45 H 3.272355 1.087347 2.157234 2.846543 4.213214 46 H 6.183929 4.175127 2.772159 2.157894 1.088367 47 H 6.752510 4.686126 3.498494 2.163429 1.088348 48 H 5.818470 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305750 5.195449 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140566 3.761337 2.479099 3.709100 1.398295 26 C 3.835225 6.191997 5.722688 10.257942 6.734673 27 C 4.828070 7.187822 6.530108 10.533949 7.362843 28 C 6.071540 8.466843 7.874731 11.876796 8.739046 29 C 6.522948 8.911686 8.507785 12.898491 9.517752 30 C 5.829228 8.135201 7.910538 12.682027 9.047038 31 C 4.500168 6.782141 6.560229 11.426208 7.714656 32 H 7.059446 8.501906 7.733268 10.105370 8.039354 33 H 5.474024 7.182338 7.017451 11.440171 8.010618 34 H 2.469945 4.213728 3.203078 7.088031 3.802406 35 H 2.117646 4.259943 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718414 2.721981 4.570542 2.155825 38 H 6.851465 5.050178 4.634599 2.667579 3.396647 39 H 6.157542 5.876083 4.619404 2.667717 3.397234 40 H 3.756367 4.032718 2.677066 4.580231 2.144417 41 H 4.847865 7.102468 6.268457 9.800979 6.920219 42 H 7.580137 9.971447 9.579790 13.920792 10.586201 43 H 6.474694 8.684836 8.601676 13.554862 9.808989 44 H 3.044568 4.662535 4.599571 9.535240 5.743970 45 H 2.631895 3.929976 3.455320 7.854221 4.314601 46 H 2.745156 4.782293 4.140396 8.473113 5.014340 47 H 2.699074 4.526458 4.395800 9.382343 5.560909 48 H 3.427887 5.713589 5.374941 10.150533 6.475027 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015501 9.053786 8.999348 7.884724 6.674152 27 C 8.706512 9.618791 9.369055 8.138618 7.046370 28 C 10.083502 11.000270 10.732584 9.483801 8.412455 29 C 10.820365 11.833879 11.693962 10.504728 9.356091 30 C 10.279682 11.387056 11.407483 10.316216 9.085431 31 C 8.923714 10.050482 10.126340 9.084721 7.825779 32 H 8.967027 9.530721 9.244657 8.346197 7.705322 33 H 8.978150 10.028461 10.214542 9.380138 8.252392 34 H 5.149008 6.027421 5.843900 4.703080 3.517484 35 H 6.802511 8.064231 8.377823 7.511466 6.139641 36 H 2.909786 4.235110 5.267329 5.289123 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079648 41 H 8.286214 9.086840 8.704984 7.418129 6.423299 42 H 11.894919 12.899770 12.734084 11.525441 10.396525 43 H 10.990625 12.148208 12.253391 11.212079 9.951459 44 H 6.708073 7.877753 8.206524 7.445280 6.197458 45 H 5.310738 6.356166 6.568080 5.796482 4.630728 46 H 6.362607 7.338376 7.212617 6.061803 4.842092 47 H 6.749150 7.894661 8.044847 7.085363 5.784776 48 H 7.780639 8.868287 8.852741 7.736770 6.467227 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138050 5.137023 5.711943 6.258469 6.254081 33 H 3.394582 4.308511 4.738257 4.449492 3.558665 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039022 36 H 7.234985 8.256505 9.528798 9.938568 9.113654 37 H 8.326351 9.154239 10.513608 11.135873 10.473001 38 H 10.034460 10.646294 12.028684 12.830239 12.335279 39 H 8.100605 8.172233 9.469088 10.584142 10.535678 40 H 5.845232 6.097163 7.445367 8.444281 8.269828 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899031 4.197834 5.176407 5.237198 4.263603 45 H 3.443742 4.433335 5.668833 6.124744 5.451744 46 H 3.360038 3.611660 4.716537 5.485209 5.324329 47 H 3.995922 4.610995 5.522540 5.912962 5.448124 48 H 2.664140 3.038841 3.795236 4.214876 3.949847 31 32 33 34 35 31 C 0.000000 32 H 5.716751 0.000000 33 H 2.932510 4.152789 0.000000 34 H 4.416178 5.389046 5.246783 0.000000 35 H 2.804370 7.004384 4.399142 3.488490 0.000000 36 H 7.763782 9.349388 8.016305 5.250118 5.199814 37 H 9.098937 9.416130 9.050843 5.696621 6.828916 38 H 10.984153 10.352276 10.832885 7.057466 8.936652 39 H 9.376954 8.350147 9.752549 4.963607 8.037999 40 H 7.066935 7.169655 7.724407 2.690493 5.584984 41 H 3.358331 5.064371 5.007869 3.154416 4.414022 42 H 3.376739 6.941954 5.223272 6.904350 5.947250 43 H 2.129389 6.932729 3.785510 6.532424 4.530594 44 H 2.972097 5.153431 2.541038 3.533788 2.451127 45 H 4.130979 4.682542 3.704994 2.395656 3.255609 46 H 4.353287 7.438524 6.392358 2.552610 3.054035 47 H 4.500942 8.579559 6.691692 3.836883 2.508507 48 H 3.199553 7.594927 5.775270 3.652357 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263479 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768866 4.285825 4.942319 2.465971 0.000000 41 H 8.175723 8.844702 10.138039 7.347779 5.422088 42 H 10.993774 12.213873 13.900905 11.566138 9.465796 43 H 9.610538 11.099391 13.062759 11.485287 9.182099 44 H 5.522524 6.719748 8.685254 7.982767 5.776846 45 H 4.826569 5.503583 7.206830 6.318139 4.271897 46 H 5.799914 6.801970 8.358387 6.287458 3.971028 47 H 5.429635 6.936446 8.818250 7.500065 5.133454 48 H 6.718181 8.072321 9.856943 7.990575 5.625221 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246662 4.715716 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371366 6.436863 6.187913 4.651682 4.332075 47 H 4.720073 6.816390 6.074730 4.766623 4.906485 48 H 3.315714 5.103955 4.705245 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704150 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628460785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229936042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000016 -0.000001 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2828 28. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000147 0.000005781 0.000002224 2 9 0.000002938 0.000004358 0.000002029 3 9 -0.000002779 -0.000002493 -0.000001334 4 8 -0.000001137 -0.000001338 -0.000000647 5 7 0.000004938 -0.000001167 -0.000000063 6 7 0.000004713 -0.000003799 -0.000000940 7 7 0.000007313 -0.000003184 -0.000000360 8 7 -0.000001508 0.000001310 0.000000363 9 7 -0.000003703 -0.000007509 -0.000003388 10 6 0.000006415 -0.000004896 -0.000001043 11 6 0.000006461 -0.000000828 0.000000507 12 6 0.000003085 0.000000500 0.000000540 13 6 0.000000413 0.000000766 0.000000305 14 6 -0.000001258 0.000003167 0.000001144 15 6 -0.000004106 0.000003485 0.000000870 16 6 -0.000000899 0.000003220 0.000001067 17 6 -0.000000288 0.000004137 0.000001590 18 6 -0.000001066 0.000001712 0.000000544 19 6 -0.000003197 -0.000005971 -0.000002660 20 6 -0.000001639 -0.000000245 -0.000000250 21 6 -0.000000863 -0.000000001 -0.000000126 22 6 -0.000001344 -0.000001866 -0.000000925 23 6 -0.000002734 -0.000003996 -0.000001893 24 6 -0.000003505 -0.000004262 -0.000002055 25 6 -0.000002930 -0.000002386 -0.000001254 26 6 0.000000121 0.000000888 0.000000334 27 6 -0.000001308 -0.000000885 -0.000000472 28 6 -0.000001391 -0.000000834 -0.000000339 29 6 -0.000000108 0.000001050 0.000000304 30 6 0.000001381 0.000002761 0.000001222 31 6 0.000001470 0.000002600 0.000001278 32 1 0.000006718 -0.000006759 -0.000001847 33 1 0.000007002 0.000000843 0.000001217 34 1 -0.000001324 -0.000001173 -0.000000653 35 1 -0.000000152 0.000004827 0.000001863 36 1 0.000000149 0.000004933 0.000001944 37 1 0.000000194 0.000001634 0.000000655 38 1 -0.000000771 -0.000001690 -0.000000733 39 1 -0.000004487 -0.000005923 -0.000002831 40 1 -0.000003561 -0.000002561 -0.000001416 41 1 -0.000002354 -0.000002296 -0.000001189 42 1 -0.000000217 0.000001038 0.000000368 43 1 0.000002424 0.000004197 0.000001926 44 1 0.000004076 0.000002377 0.000001400 45 1 0.000003210 0.000000089 0.000000428 46 1 -0.000005141 0.000001777 0.000000077 47 1 -0.000005080 0.000005090 0.000001364 48 1 -0.000004316 0.000003521 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007509 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000039 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= 2.96D-11 DEPred=-1.28D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.56835084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 -0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 0.00000 0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00000 -0.00000 1.24438 D6 -0.85038 0.00000 0.00000 -0.00000 -0.00000 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 D12 -3.07198 -0.00000 0.00000 -0.00000 -0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D14 -1.34689 0.00000 0.00000 0.00003 0.00003 -1.34686 D15 2.79769 0.00000 0.00000 0.00003 0.00003 2.79772 D16 0.75075 0.00000 0.00000 0.00003 0.00003 0.75078 D17 1.70846 0.00000 0.00000 0.00003 0.00003 1.70849 D18 -0.43014 0.00000 0.00000 0.00003 0.00003 -0.43012 D19 -2.47708 0.00000 0.00000 0.00003 0.00003 -2.47706 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D26 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D27 -3.13866 -0.00000 0.00000 -0.00000 -0.00000 -3.13867 D28 0.01064 -0.00000 0.00000 0.00000 0.00000 0.01064 D29 -3.13833 0.00000 0.00000 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3.13682 D85 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12365 0.00000 0.00000 0.00000 0.00000 -3.12365 D88 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D89 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D90 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D91 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D92 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13566 D93 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D96 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 0.00000 -0.00000 -0.00000 0.00537 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.245336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902629 8.103288 6.707132 2 9 0 -1.697541 11.031070 3.033325 3 9 0 2.321377 9.169083 -0.073998 4 8 0 1.177221 8.315198 4.492723 5 7 0 1.079585 11.286786 4.980639 6 7 0 2.365599 11.070324 5.324544 7 7 0 2.158107 13.025411 4.211694 8 7 0 -0.480595 7.326320 6.511783 9 7 0 3.577255 4.015150 12.028416 10 6 0 2.968207 12.140245 4.843161 11 6 0 0.976805 12.448672 4.315899 12 6 0 0.046931 10.313844 5.240964 13 6 0 0.063465 9.133603 4.239662 14 6 0 -1.258225 8.319398 4.395987 15 6 0 -1.262756 7.089747 3.487165 16 6 0 -1.428024 7.895491 5.824425 17 6 0 -2.170551 7.374868 8.072375 18 6 0 -0.877249 7.027812 7.795489 19 6 0 2.820834 4.525225 11.312938 20 6 0 0.069064 6.385241 8.712452 21 6 0 -0.209548 6.270308 10.078508 22 6 0 0.686228 5.659437 10.933966 23 6 0 1.889845 5.153196 10.432466 24 6 0 2.181543 5.265143 9.070336 25 6 0 1.275833 5.875759 8.223204 26 6 0 0.192926 9.629565 2.812042 27 6 0 1.221438 9.171284 1.995197 28 6 0 1.317943 9.627580 0.693815 29 6 0 0.424520 10.533193 0.153493 30 6 0 -0.603793 11.000369 0.960244 31 6 0 -0.697580 10.542475 2.259118 32 1 0 4.028975 12.289550 4.958769 33 1 0 0.036828 12.824729 3.947830 34 1 0 0.991243 7.853607 5.328400 35 1 0 -2.085154 8.975306 4.125425 36 1 0 -2.727365 7.232280 8.982121 37 1 0 -1.127901 6.671753 10.482415 38 1 0 0.464215 5.577276 11.987854 39 1 0 3.110964 4.872883 8.683932 40 1 0 1.495137 5.957190 7.169204 41 1 0 1.937582 8.464198 2.381882 42 1 0 0.535076 10.864586 -0.868049 43 1 0 -1.328197 11.713692 0.596328 44 1 0 -0.907538 10.831551 5.209669 45 1 0 0.199275 9.921139 6.243409 46 1 0 -0.412459 6.452162 3.721736 47 1 0 -2.178386 6.518449 3.627670 48 1 0 -1.197889 7.387579 2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849845 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646901 4.215455 4.784679 0.000000 5 N 5.382700 3.401448 5.619259 3.012960 0.000000 6 N 6.202345 4.664797 5.723716 3.113661 1.348688 7 N 7.487693 4.497997 5.767589 4.819463 2.185704 8 N 2.551095 5.225495 7.390490 2.793356 4.523699 9 N 9.328335 12.568145 13.213959 9.002069 10.430063 10 C 7.364654 5.125912 5.781405 4.238092 2.077062 11 C 6.296854 3.287357 5.642231 4.142106 1.342544 12 C 3.966877 2.903664 5.893420 2.414954 1.442483 13 C 3.993454 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789325 2.437371 3.822639 15 C 3.752950 3.991119 5.463655 2.909702 5.033106 16 C 1.731130 4.206511 7.104325 2.955822 4.301274 17 C 1.711847 6.243682 9.474176 4.990562 5.951916 18 C 2.538372 6.275122 8.760427 4.097130 5.467306 19 C 8.171536 11.458347 12.307607 7.973750 9.425957 20 C 3.975418 7.546992 9.488119 4.770624 6.242813 21 C 4.688142 8.632125 10.857342 6.107839 7.267405 22 C 6.059573 9.846670 11.669045 6.984537 8.201456 23 C 6.748997 10.107721 11.256081 6.766582 8.246203 24 C 6.283995 9.205362 9.943799 5.591603 7.362072 25 C 4.971912 7.896393 8.987920 4.458371 6.311256 26 C 5.204202 2.363694 3.615463 2.349699 2.869732 27 C 6.352234 3.613441 2.343382 2.640545 3.661739 28 C 7.503111 4.066477 1.344111 4.021673 4.602895 29 C 7.741095 3.611712 2.347469 4.931022 4.929336 30 C 6.834065 2.344119 3.602760 4.781272 4.367994 31 C 5.531429 1.355745 4.055088 3.669419 3.334515 32 H 8.284244 6.171231 6.162950 4.913774 3.115271 33 H 6.208555 2.657361 5.895592 4.683297 2.125866 34 H 4.138294 4.753230 5.717136 0.972631 3.451878 35 H 2.844976 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132987 10.547715 6.047578 6.851550 37 H 4.410409 8.649686 11.382971 6.625021 7.512726 38 H 6.752955 10.705169 12.721573 8.011341 9.059704 39 H 7.106796 9.642320 9.786834 5.758048 7.679780 40 H 4.915241 7.283059 7.966361 3.581176 5.776425 41 H 6.501207 4.497481 2.583701 2.248555 3.931502 42 H 8.765041 4.498112 2.587686 5.970729 5.889134 43 H 7.270198 2.557605 4.499306 5.745326 5.020144 44 H 3.696783 2.323873 6.411461 3.345484 2.051426 45 H 3.625111 3.890308 6.706604 2.569110 2.057796 46 H 4.223713 4.805386 5.409540 2.567569 5.213888 47 H 3.538267 4.576921 6.401256 3.903425 5.931436 48 H 4.648447 3.724797 4.678699 3.272047 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850559 6.688258 0.000000 9 N 9.807421 12.012491 7.606789 0.000000 10 C 1.318938 1.355924 6.152431 10.863517 0.000000 11 C 2.201354 1.318697 5.760592 11.720476 2.082982 12 C 2.440383 3.587346 3.289159 9.909906 3.468117 13 C 3.198074 4.419782 2.953778 9.960421 4.223935 14 C 4.643481 5.818234 2.463230 10.008117 5.715030 15 C 5.690862 6.889074 3.133058 10.287460 6.726611 16 C 4.972024 6.463537 1.301552 8.865629 6.189318 17 C 6.464025 8.097578 2.300816 7.744369 7.716441 18 C 5.741388 7.617622 1.376351 6.843714 7.045618 19 C 8.882929 11.095947 6.465033 1.159422 9.993411 20 C 6.221093 8.289317 2.455748 5.377765 7.516416 21 C 7.229918 9.255091 3.729632 4.819518 8.483109 22 C 7.972679 10.080324 4.867821 3.501363 9.181841 23 C 7.831323 10.037018 5.070820 2.586418 9.012328 24 C 6.911219 9.155801 4.228667 3.501534 8.108937 25 C 6.047589 8.245492 2.849234 4.820586 7.316598 26 C 3.620630 4.165661 4.409836 11.310035 4.258068 27 C 4.000000 4.543622 5.167239 11.523935 4.469544 28 C 4.962131 4.962521 6.509938 12.848232 5.123859 29 C 5.549420 5.068084 7.178518 13.908214 5.571889 30 C 5.279137 4.722373 6.658333 13.739683 5.397735 31 C 4.365607 4.258224 5.336281 12.502775 4.761107 32 H 2.094546 2.144705 6.883439 10.892642 1.077444 33 H 3.224353 2.147027 6.088849 12.467525 3.140560 34 H 3.498019 5.418133 1.960799 8.143183 4.745430 35 H 5.063219 5.866520 3.314886 10.914362 6.005700 36 H 7.351648 8.954617 3.340567 7.705718 8.582461 37 H 7.625982 9.512558 4.075951 5.620156 8.859102 38 H 8.842429 10.900121 5.825734 3.483232 10.019440 39 H 7.088676 9.347329 4.861777 3.484066 8.221098 40 H 5.504963 7.690653 2.492035 5.631934 6.768351 41 H 3.954030 4.919503 4.919190 10.748869 4.542401 42 H 6.460754 5.753884 8.246989 14.916047 6.337614 43 H 6.034407 5.190933 7.413506 14.629547 6.056122 44 H 3.283844 3.899635 3.763566 10.633532 4.107116 45 H 2.618759 4.195401 2.695799 8.930720 3.814723 46 H 5.622635 7.074989 2.924578 9.531936 6.711243 47 H 6.651823 7.841353 3.442856 10.486489 7.718123 48 H 5.879540 6.795512 4.132772 11.228131 6.760831 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896907 2.549992 1.529058 0.000000 16 C 5.365661 2.892119 2.503784 1.499654 2.477765 17 C 7.054109 4.644534 4.772176 3.903883 4.682898 18 C 6.703043 4.263533 4.238302 3.656494 4.325981 19 C 10.730332 8.835808 8.880960 8.881367 9.192127 20 C 7.544459 5.242675 5.249702 4.912690 5.438170 21 C 8.531546 6.310135 6.508849 6.131031 6.725067 22 C 9.485619 7.381225 7.567785 7.321302 7.829379 23 C 9.563996 7.548530 7.584862 7.508279 7.869328 24 C 8.698227 6.686556 6.541150 6.558202 6.809124 25 C 7.652428 5.486397 5.286965 5.200040 5.508926 26 C 3.289896 2.527690 1.516851 2.516200 3.004242 27 C 4.023279 3.635920 2.525856 3.555030 3.567910 28 C 4.603741 4.771058 3.793516 4.696175 4.572024 29 C 4.615160 5.106178 4.334281 5.072601 5.081101 30 C 3.981995 4.383984 3.832053 4.406838 4.702395 31 C 3.266114 3.081878 2.546893 3.134103 3.707944 32 H 3.123195 4.454180 5.118826 6.635760 7.563463 33 H 1.077242 2.824330 3.702740 4.709141 5.898401 34 H 4.705315 2.636690 1.919508 2.479206 3.009009 35 H 4.634236 2.753525 2.157469 1.089601 2.153845 36 H 7.918664 5.584712 5.821913 4.936883 5.688579 37 H 8.707956 6.489828 6.815572 6.306847 7.009025 38 H 10.312019 8.254073 8.534784 8.253634 8.805210 39 H 9.001496 7.130664 6.869681 7.025293 7.144949 40 H 7.109807 4.979542 4.552088 4.566373 4.737728 41 H 4.532058 3.894881 2.722456 3.780314 3.654166 42 H 5.438544 6.153181 5.413634 6.115880 6.037341 43 H 4.437165 5.042142 4.676266 5.095443 5.453630 44 H 2.639063 1.086283 2.183297 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846550 4.213216 46 H 6.183949 4.175126 2.772162 2.157894 1.088367 47 H 6.752513 4.686126 3.498494 2.163429 1.088348 48 H 5.818481 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305749 5.195447 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722686 10.257944 6.734673 27 C 4.828073 7.187823 6.530111 10.533956 7.362847 28 C 6.071542 8.466844 7.874734 11.876804 8.739050 29 C 6.522949 8.911683 8.507785 12.898496 9.517753 30 C 5.829226 8.135194 7.910535 12.682027 9.047036 31 C 4.500165 6.782133 6.560224 11.426206 7.714652 32 H 7.059458 8.501926 7.733298 10.105434 8.039396 33 H 5.474010 7.182295 7.017425 11.440160 8.010597 34 H 2.469948 4.213731 3.203081 7.088033 3.802409 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718416 2.721980 4.570542 2.155825 38 H 6.851463 5.050179 4.634599 2.667579 3.396647 39 H 6.157543 5.876081 4.619404 2.667717 3.397234 40 H 3.756369 4.032716 2.677066 4.580232 2.144417 41 H 4.847869 7.102472 6.268463 9.800990 6.920227 42 H 7.580138 9.971445 9.579790 13.920798 10.586203 43 H 6.474691 8.684827 8.601671 13.554860 9.808985 44 H 3.044550 4.662504 4.599545 9.535218 5.743945 45 H 2.631900 3.929972 3.455314 7.854207 4.314591 46 H 2.745154 4.782294 4.140395 8.473111 5.014339 47 H 2.699078 4.526469 4.395808 9.382349 5.560916 48 H 3.427888 5.713594 5.374941 10.150531 6.475026 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015493 9.053779 8.999349 7.884733 6.674161 27 C 8.706509 9.618790 9.369061 8.138632 7.046383 28 C 10.083500 11.000269 10.732591 9.483815 8.412469 29 C 10.820359 11.833875 11.693966 10.504740 9.356103 30 C 10.279671 11.387047 11.407482 10.316225 9.085439 31 C 8.923701 10.050471 10.126337 9.084727 7.825786 32 H 8.967055 9.530757 9.244716 8.346273 7.705390 33 H 8.978104 10.028421 10.214528 9.380149 8.252402 34 H 5.149006 6.027419 5.843902 4.703088 3.517494 35 H 6.802508 8.064228 8.377822 7.511468 6.139643 36 H 2.909787 4.235110 5.267326 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286216 9.086843 8.704994 7.418145 6.423315 42 H 11.894913 12.899767 12.734089 11.525454 10.396538 43 H 10.990611 12.148196 12.253388 11.212085 9.951466 44 H 6.708034 7.877717 8.206502 7.445271 6.197450 45 H 5.310714 6.356143 6.568067 5.796481 4.630731 46 H 6.362610 7.338378 7.212615 6.061797 4.842085 47 H 6.749164 7.894674 8.044854 7.085363 5.784774 48 H 7.780642 8.868289 8.852739 7.736765 6.467222 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138018 5.136984 5.711884 6.258400 6.254017 33 H 3.394621 4.308565 4.738315 4.449543 3.558700 34 H 3.181728 3.591588 4.973238 5.855000 5.614894 35 H 2.709738 3.938253 4.876728 4.949922 4.039020 36 H 7.234981 8.256506 9.528798 9.938565 9.113646 37 H 8.326335 9.154230 10.513598 11.135859 10.472981 38 H 10.034450 10.646290 12.028680 12.830230 12.335265 39 H 8.100621 8.172254 9.469109 10.584161 10.535694 40 H 5.845250 6.097185 7.445389 8.444301 8.269845 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668827 6.124739 5.451742 46 H 3.360048 3.611673 4.716553 5.485226 5.324343 47 H 3.995925 4.610999 5.522546 5.912968 5.448129 48 H 2.664143 3.038842 3.795240 4.214886 3.949859 31 32 33 34 35 31 C 0.000000 32 H 5.716704 0.000000 33 H 2.932539 4.152789 0.000000 34 H 4.416178 5.389066 5.246802 0.000000 35 H 2.804369 7.004373 4.399136 3.488492 0.000000 36 H 7.763773 9.349410 8.016253 5.250120 5.199814 37 H 9.098916 9.416139 9.050774 5.696614 6.828910 38 H 10.984137 10.352302 10.832830 7.057462 8.936648 39 H 9.376967 8.350241 9.752580 4.963620 8.038003 40 H 7.066951 7.169738 7.724442 2.690514 5.584989 41 H 3.358331 5.064345 5.007923 3.154418 4.414021 42 H 3.376739 6.941878 5.223322 6.904351 5.947249 43 H 2.129389 6.932661 3.785533 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533782 2.451125 45 H 4.130979 4.682550 3.704984 2.395651 3.255622 46 H 4.353298 7.438527 6.392385 2.552606 3.054035 47 H 4.500945 8.579555 6.691699 3.836884 2.508506 48 H 3.199562 7.594905 5.775297 3.652350 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686113 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768862 4.285825 4.942320 2.465972 0.000000 41 H 8.175727 8.844698 10.138039 7.347802 5.422112 42 H 10.993771 12.213860 13.900896 11.566159 9.465817 43 H 9.610527 11.099368 13.062741 11.485301 9.182114 44 H 5.522491 6.719697 8.685212 7.982768 5.776852 45 H 4.826564 5.503551 7.206801 6.318146 4.271913 46 H 5.799916 6.801975 8.358391 6.287450 3.971015 47 H 5.429648 6.936465 8.818267 7.500059 5.133444 48 H 6.718187 8.072325 9.856946 7.990568 5.625212 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657838 6.246670 4.715723 0.000000 45 H 4.478368 7.181622 6.118492 1.767061 0.000000 46 H 3.371378 6.436881 6.187927 4.651677 4.332073 47 H 4.720076 6.816397 6.074735 4.766616 4.906492 48 H 3.315709 5.103966 4.705259 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633223129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234698249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000020 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2005. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2919 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2005. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3159 436. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000139 0.000005754 0.000002297 2 9 0.000002930 0.000004302 0.000002040 3 9 -0.000002834 -0.000002484 -0.000001271 4 8 -0.000001020 -0.000001405 -0.000000696 5 7 0.000004645 -0.000001451 0.000000235 6 7 0.000004626 -0.000003731 -0.000000914 7 7 0.000007757 -0.000003147 -0.000000279 8 7 -0.000001404 0.000001262 0.000000263 9 7 -0.000003614 -0.000007558 -0.000003320 10 6 0.000006250 -0.000004582 -0.000001183 11 6 0.000006597 -0.000001047 0.000000297 12 6 0.000003225 0.000000679 0.000000654 13 6 0.000000102 0.000000805 0.000000371 14 6 -0.000001099 0.000003219 0.000001075 15 6 -0.000004127 0.000003398 0.000000799 16 6 -0.000000936 0.000003284 0.000001151 17 6 -0.000000252 0.000004112 0.000001550 18 6 -0.000001175 0.000001778 0.000000626 19 6 -0.000003326 -0.000005892 -0.000002775 20 6 -0.000001628 -0.000000225 -0.000000317 21 6 -0.000000866 -0.000000015 -0.000000071 22 6 -0.000001391 -0.000001898 -0.000000870 23 6 -0.000002636 -0.000004048 -0.000001855 24 6 -0.000003443 -0.000004261 -0.000002029 25 6 -0.000002970 -0.000002362 -0.000001278 26 6 0.000000144 0.000000824 0.000000366 27 6 -0.000001304 -0.000000893 -0.000000522 28 6 -0.000001393 -0.000000738 -0.000000567 29 6 -0.000000092 0.000000975 0.000000443 30 6 0.000001359 0.000002747 0.000001245 31 6 0.000001443 0.000002688 0.000001156 32 1 0.000006628 -0.000006838 -0.000001840 33 1 0.000006902 0.000000935 0.000001137 34 1 -0.000001368 -0.000001219 -0.000000603 35 1 -0.000000095 0.000004826 0.000001854 36 1 0.000000142 0.000004944 0.000001905 37 1 0.000000181 0.000001598 0.000000643 38 1 -0.000000775 -0.000001697 -0.000000773 39 1 -0.000004497 -0.000005901 -0.000002827 40 1 -0.000003557 -0.000002541 -0.000001432 41 1 -0.000002329 -0.000002336 -0.000001160 42 1 -0.000000214 0.000001029 0.000000382 43 1 0.000002445 0.000004190 0.000001911 44 1 0.000004199 0.000002403 0.000001435 45 1 0.000003159 0.000000056 0.000000405 46 1 -0.000005125 0.000001788 0.000000085 47 1 -0.000005080 0.000005120 0.000001391 48 1 -0.000004322 0.000003548 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007757 RMS 0.000002834 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 0.000000042 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= -1.14D-11 DEPred=-1.25D-11 R= 9.13D-01 Trust test= 9.13D-01 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.98152869D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.382129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902632 8.103288 6.707138 2 9 0 -1.697551 11.031070 3.033312 3 9 0 2.321371 9.169067 -0.073995 4 8 0 1.177217 8.315215 4.492731 5 7 0 1.079587 11.286791 4.980644 6 7 0 2.365589 11.070332 5.324595 7 7 0 2.158144 13.025390 4.211688 8 7 0 -0.480596 7.326330 6.511787 9 7 0 3.577266 4.015145 12.028403 10 6 0 2.968218 12.140237 4.843204 11 6 0 0.976835 12.448660 4.315868 12 6 0 0.046921 10.313861 5.240960 13 6 0 0.063458 9.133615 4.239665 14 6 0 -1.258230 8.319407 4.395993 15 6 0 -1.262760 7.089756 3.487171 16 6 0 -1.428026 7.895500 5.824430 17 6 0 -2.170552 7.374866 8.072378 18 6 0 -0.877249 7.027816 7.795492 19 6 0 2.820842 4.525221 11.312927 20 6 0 0.069066 6.385243 8.712451 21 6 0 -0.209554 6.270284 10.078504 22 6 0 0.686224 5.659411 10.933959 23 6 0 1.889852 5.153194 10.432459 24 6 0 2.181557 5.265167 9.070333 25 6 0 1.275845 5.875784 8.223204 26 6 0 0.192919 9.629567 2.812041 27 6 0 1.221432 9.171283 1.995200 28 6 0 1.317936 9.627567 0.693814 29 6 0 0.424512 10.533174 0.153484 30 6 0 -0.603803 11.000355 0.960232 31 6 0 -0.697589 10.542471 2.259110 32 1 0 4.028983 12.289539 4.958844 33 1 0 0.036872 12.824712 3.947760 34 1 0 0.991237 7.853624 5.328409 35 1 0 -2.085160 8.975314 4.125431 36 1 0 -2.727367 7.232273 8.982122 37 1 0 -1.127916 6.671708 10.482411 38 1 0 0.464204 5.577230 11.987844 39 1 0 3.110986 4.872926 8.683928 40 1 0 1.495156 5.957235 7.169207 41 1 0 1.937577 8.464200 2.381890 42 1 0 0.535066 10.864559 -0.868060 43 1 0 -1.328208 11.713673 0.596310 44 1 0 -0.907543 10.831577 5.209651 45 1 0 0.199249 9.921160 6.243409 46 1 0 -0.412458 6.452176 3.721736 47 1 0 -2.178386 6.518453 3.627683 48 1 0 -1.197903 7.387587 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849858 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646900 4.215456 4.784678 0.000000 5 N 5.382708 3.401469 5.619267 3.012948 0.000000 6 N 6.202333 4.664829 5.723770 3.113663 1.348688 7 N 7.487711 4.498029 5.767578 4.819435 2.185705 8 N 2.551095 5.225501 7.390482 2.793353 4.523696 9 N 9.328336 12.568156 13.213940 9.002065 10.430059 10 C 7.364651 5.125950 5.781446 4.238079 2.077062 11 C 6.296880 3.287378 5.642199 4.142078 1.342544 12 C 3.966885 2.903667 5.893422 2.414954 1.442483 13 C 3.993456 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789322 2.437371 3.822640 15 C 3.752947 3.991113 5.463646 2.909706 5.033106 16 C 1.731130 4.206517 7.104321 2.955820 4.301274 17 C 1.711847 6.243696 9.474172 4.990560 5.951923 18 C 2.538372 6.275133 8.760420 4.097128 5.467307 19 C 8.171537 11.458358 12.307590 7.973746 9.425954 20 C 3.975418 7.547004 9.488108 4.770622 6.242813 21 C 4.688143 8.632146 10.857337 6.107842 7.267421 22 C 6.059574 9.846690 11.669038 6.984539 8.201470 23 C 6.748998 10.107732 11.256066 6.766579 8.246201 24 C 6.283996 9.205364 9.943777 5.591594 7.362054 25 C 4.971912 7.896394 8.987901 4.458361 6.311237 26 C 5.204205 2.363694 3.615463 2.349699 2.869740 27 C 6.352234 3.613440 2.343382 2.640544 3.661745 28 C 7.503112 4.066477 1.344111 4.021672 4.602907 29 C 7.741098 3.611711 2.347469 4.931021 4.929354 30 C 6.834072 2.344118 3.602760 4.781272 4.368015 31 C 5.531436 1.355745 4.055088 3.669419 3.334534 32 H 8.284233 6.171273 6.163015 4.913765 3.115271 33 H 6.208599 2.657366 5.895524 4.683263 2.125866 34 H 4.138290 4.753231 5.717133 0.972631 3.451866 35 H 2.844978 2.359893 6.090176 3.348693 4.011227 36 H 2.442323 7.133002 10.547710 6.047576 6.851558 37 H 4.410411 8.649716 11.382974 6.625029 7.512756 38 H 6.752956 10.705194 12.721569 8.011346 9.059726 39 H 7.106796 9.642315 9.786805 5.758034 7.679751 40 H 4.915241 7.283049 7.966334 3.581156 5.776390 41 H 6.501204 4.497481 2.583700 2.248554 3.931500 42 H 8.765045 4.498112 2.587686 5.970728 5.889153 43 H 7.270207 2.557605 4.499306 5.745326 5.020168 44 H 3.696811 2.323867 6.411454 3.345486 2.051427 45 H 3.625103 3.890305 6.706612 2.569116 2.057795 46 H 4.223714 4.805378 5.409519 2.567570 5.213881 47 H 3.538259 4.576919 6.401249 3.903426 5.931437 48 H 4.648442 3.724786 4.678696 3.272058 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850540 6.688250 0.000000 9 N 9.807388 12.012471 7.606789 0.000000 10 C 1.318938 1.355924 6.152413 10.863477 0.000000 11 C 2.201353 1.318697 5.760593 11.720478 2.082982 12 C 2.440382 3.587347 3.289166 9.909921 3.468117 13 C 3.198086 4.419775 2.953779 9.960423 4.223940 14 C 4.643485 5.818235 2.463230 10.008116 5.715033 15 C 5.690872 6.889068 3.133058 10.287455 6.726616 16 C 4.972012 6.463538 1.301552 8.865628 6.189310 17 C 6.464005 8.097590 2.300816 7.744370 7.716430 18 C 5.741364 7.617622 1.376351 6.843714 7.045599 19 C 8.882896 11.095929 6.465033 1.159422 9.993373 20 C 6.221065 8.289311 2.455748 5.377766 7.516390 21 C 7.229901 9.255106 3.729634 4.819519 8.483098 22 C 7.972659 10.080334 4.867822 3.501363 9.181824 23 C 7.831291 10.037004 5.070819 2.586418 9.012292 24 C 6.911176 9.155765 4.228665 3.501533 8.108886 25 C 6.047545 8.245459 2.849231 4.820586 7.316550 26 C 3.620666 4.165661 4.409835 11.310034 4.258095 27 C 4.000045 4.543610 5.167234 11.523926 4.469573 28 C 4.962185 4.962518 6.509932 12.848220 5.123903 29 C 5.549478 5.068100 7.178515 13.908208 5.571945 30 C 5.279190 4.722402 6.658333 13.739683 5.397790 31 C 4.365650 4.258246 5.336283 12.502778 4.761149 32 H 2.094545 2.144705 6.883413 10.892580 1.077444 33 H 3.224353 2.147027 6.088860 12.467544 3.140560 34 H 3.498008 5.418109 1.960795 8.143180 4.745411 35 H 5.063227 5.866531 3.314886 10.914362 6.005711 36 H 7.351626 8.954634 3.340567 7.705721 8.582450 37 H 7.625977 9.512593 4.075955 5.620156 8.859107 38 H 8.842415 10.900144 5.825736 3.483232 10.019432 39 H 7.088623 9.347274 4.861775 3.484065 8.221032 40 H 5.504908 7.690598 2.492031 5.631934 6.768288 41 H 3.954065 4.919478 4.919182 10.748854 4.542415 42 H 6.460815 5.753903 8.246986 14.916038 6.337675 43 H 6.034460 5.190973 7.413507 14.629551 6.056182 44 H 3.283841 3.899639 3.763588 10.633561 4.107116 45 H 2.618749 4.195403 2.695804 8.930742 3.814717 46 H 5.622639 7.074970 2.924580 9.531932 6.711237 47 H 6.651829 7.841351 3.442850 10.486476 7.718127 48 H 5.879564 6.795510 4.132773 11.228128 6.760848 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439417 1.547852 0.000000 14 C 4.696027 2.528880 1.560202 0.000000 15 C 5.866888 3.896908 2.549992 1.529058 0.000000 16 C 5.365667 2.892123 2.503784 1.499654 2.477765 17 C 7.054134 4.644546 4.772179 3.903883 4.682894 18 C 6.703056 4.263545 4.238305 3.656494 4.325978 19 C 10.730334 8.835823 8.880963 8.881366 9.192122 20 C 7.544469 5.242689 5.249705 4.912690 5.438167 21 C 8.531578 6.310161 6.508859 6.131033 6.725061 22 C 9.485646 7.381250 7.567794 7.321303 7.829372 23 C 9.564000 7.548545 7.584864 7.508279 7.869324 24 C 8.698210 6.686559 6.541145 6.558199 6.809122 25 C 7.652410 5.486398 5.286959 5.200037 5.508925 26 C 3.289880 2.527691 1.516852 2.516199 3.004237 27 C 4.023250 3.635921 2.525856 3.555028 3.567904 28 C 4.603716 4.771060 3.793516 4.696173 4.572015 29 C 4.615148 5.106180 4.334281 5.072598 5.081090 30 C 3.981997 4.383987 3.832053 4.406836 4.702385 31 C 3.266116 3.081881 2.546893 3.134103 3.707936 32 H 3.123194 4.454179 5.118834 6.635764 7.563472 33 H 1.077242 2.824330 3.702717 4.709137 5.898382 34 H 4.705295 2.636692 1.919509 2.479205 3.009012 35 H 4.634244 2.753522 2.157468 1.089601 2.153845 36 H 7.918696 5.584725 5.821917 4.936883 5.688574 37 H 8.708008 6.489863 6.815588 6.306852 7.009018 38 H 10.312059 8.254104 8.534796 8.253637 8.805202 39 H 9.001461 7.130660 6.869671 7.025289 7.144948 40 H 7.109768 4.979530 4.552073 4.566368 4.737731 41 H 4.532022 3.894882 2.722456 3.780312 3.654162 42 H 5.438534 6.153184 5.413634 6.115877 6.037330 43 H 4.437178 5.042145 4.676266 5.095442 5.453620 44 H 2.639070 1.086283 2.183298 2.663835 4.134530 45 H 3.272356 1.087347 2.157234 2.846543 4.213213 46 H 6.183927 4.175127 2.772158 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818469 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014989 2.496361 3.708415 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753458 2.446515 2.417699 25 C 4.140566 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191997 5.722688 10.257943 6.734673 27 C 4.828070 7.187821 6.530107 10.533947 7.362842 28 C 6.071539 8.466843 7.874730 11.876794 8.739044 29 C 6.522948 8.911686 8.507784 12.898490 9.517751 30 C 5.829228 8.135201 7.910538 12.682028 9.047039 31 C 4.500168 6.782141 6.560229 11.426209 7.714657 32 H 7.059445 8.501903 7.733267 10.105375 8.039355 33 H 5.474025 7.182341 7.017454 11.440180 8.010623 34 H 2.469944 4.213726 3.203077 7.088031 3.802406 35 H 2.117646 4.259943 4.326794 9.774061 5.691214 36 H 3.478387 1.076109 2.207449 6.598743 2.934318 37 H 4.825403 2.718415 2.721981 4.570542 2.155825 38 H 6.851465 5.050179 4.634599 2.667579 3.396647 39 H 6.157541 5.876083 4.619404 2.667717 3.397234 40 H 3.756366 4.032717 2.677066 4.580231 2.144417 41 H 4.847864 7.102466 6.268455 9.800976 6.920217 42 H 7.580137 9.971447 9.579789 13.920791 10.586200 43 H 6.474694 8.684837 8.601677 13.554864 9.808991 44 H 3.044569 4.662537 4.599575 9.535248 5.743976 45 H 2.631894 3.929974 3.455322 7.854229 4.314606 46 H 2.745156 4.782294 4.140396 8.473108 5.014338 47 H 2.699074 4.526458 4.395798 9.382336 5.560905 48 H 3.427887 5.713589 5.374940 10.150529 6.475025 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015501 9.053786 8.999348 7.884725 6.674152 27 C 8.706510 9.618789 9.369053 8.138617 7.046369 28 C 10.083501 11.000268 10.732582 9.483799 8.412453 29 C 10.820364 11.833879 11.693961 10.504727 9.356090 30 C 10.279683 11.387057 11.407484 10.316217 9.085432 31 C 8.923715 10.050484 10.126342 9.084722 7.825780 32 H 8.967026 9.530721 9.244661 8.346204 7.705328 33 H 8.978156 10.028468 10.214551 9.380146 8.252399 34 H 5.149007 6.027420 5.843899 4.703081 3.517484 35 H 6.802512 8.064231 8.377823 7.511466 6.139641 36 H 2.909787 4.235111 5.267329 5.289123 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286212 9.086837 8.704981 7.418126 6.423296 42 H 11.894919 12.899770 12.734083 11.525440 10.396524 43 H 10.990627 12.148210 12.253392 11.212080 9.951460 44 H 6.708078 7.877759 8.206532 7.445288 6.197465 45 H 5.310741 6.356171 6.568088 5.796491 4.630736 46 H 6.362606 7.338374 7.212613 6.061797 4.842087 47 H 6.749147 7.894657 8.044841 7.085356 5.784769 48 H 7.780638 8.868285 8.852738 7.736766 6.467223 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138054 5.137027 5.711948 6.258475 6.254086 33 H 3.394578 4.308506 4.738252 4.449488 3.558661 34 H 3.181728 3.591587 4.973236 5.854998 5.614894 35 H 2.709740 3.938254 4.876730 4.949923 4.039022 36 H 7.234985 8.256504 9.528797 9.938568 9.113654 37 H 8.326350 9.154237 10.513607 11.135873 10.473002 38 H 10.034460 10.646292 12.028683 12.830238 12.335280 39 H 8.100606 8.172232 9.469085 10.584141 10.535679 40 H 5.845233 6.097162 7.445366 8.444280 8.269828 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197834 5.176406 5.237197 4.263602 45 H 3.443742 4.433335 5.668833 6.124744 5.451744 46 H 3.360037 3.611657 4.716534 5.485206 5.324326 47 H 3.995922 4.610994 5.522540 5.912961 5.448124 48 H 2.664140 3.038842 3.795235 4.214874 3.949845 31 32 33 34 35 31 C 0.000000 32 H 5.716756 0.000000 33 H 2.932507 4.152789 0.000000 34 H 4.416178 5.389046 5.246782 0.000000 35 H 2.804370 7.004385 4.399142 3.488490 0.000000 36 H 7.763782 9.349384 8.016308 5.250116 5.199814 37 H 9.098938 9.416126 9.050848 5.696620 6.828917 38 H 10.984155 10.352274 10.832892 7.057465 8.936653 39 H 9.376955 8.350157 9.752558 4.963609 8.037999 40 H 7.066936 7.169663 7.724413 2.690496 5.584983 41 H 3.358331 5.064374 5.007864 3.154415 4.414022 42 H 3.376739 6.941961 5.223267 6.904349 5.947250 43 H 2.129389 6.932735 3.785508 6.532424 4.530594 44 H 2.972096 5.153431 2.541039 3.533790 2.451127 45 H 4.130979 4.682541 3.704995 2.395658 3.255608 46 H 4.353285 7.438524 6.392355 2.552609 3.054035 47 H 4.500942 8.579560 6.691691 3.836882 2.508508 48 H 3.199551 7.594930 5.775267 3.652358 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686113 2.449297 0.000000 39 H 6.304110 4.943526 4.291545 0.000000 40 H 4.768866 4.285825 4.942319 2.465971 0.000000 41 H 8.175721 8.844699 10.138036 7.347777 5.422086 42 H 10.993774 12.213873 13.900904 11.566137 9.465795 43 H 9.610538 11.099393 13.062761 11.485288 9.182099 44 H 5.522526 6.719752 8.685261 7.982775 5.776853 45 H 4.826567 5.503584 7.206834 6.318150 4.271906 46 H 5.799915 6.801970 8.358385 6.287451 3.971022 47 H 5.429636 6.936445 8.818247 7.500056 5.133446 48 H 6.718181 8.072321 9.856941 7.990570 5.625217 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478376 7.181627 6.118493 1.767061 0.000000 46 H 3.371364 6.436860 6.187911 4.651682 4.332075 47 H 4.720072 6.816389 6.074729 4.766624 4.906485 48 H 3.315715 5.103953 4.705243 4.427657 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6627740708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229215972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000024 -0.000001 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2255 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000118 0.000005801 0.000002223 2 9 0.000002920 0.000004386 0.000002026 3 9 -0.000002787 -0.000002487 -0.000001331 4 8 -0.000001171 -0.000001318 -0.000000591 5 7 0.000004992 -0.000001079 -0.000000100 6 7 0.000004827 -0.000003860 -0.000000856 7 7 0.000007207 -0.000003177 -0.000000316 8 7 -0.000001526 0.000001304 0.000000367 9 7 -0.000003714 -0.000007493 -0.000003388 10 6 0.000006344 -0.000004983 -0.000001063 11 6 0.000006459 -0.000000741 0.000000447 12 6 0.000003107 0.000000424 0.000000564 13 6 0.000000431 0.000000758 0.000000287 14 6 -0.000001216 0.000003200 0.000001172 15 6 -0.000004108 0.000003464 0.000000889 16 6 -0.000000925 0.000003144 0.000001123 17 6 -0.000000254 0.000004103 0.000001535 18 6 -0.000001071 0.000001717 0.000000530 19 6 -0.000003151 -0.000006010 -0.000002633 20 6 -0.000001648 -0.000000214 -0.000000252 21 6 -0.000000858 -0.000000007 -0.000000128 22 6 -0.000001369 -0.000001851 -0.000000927 23 6 -0.000002747 -0.000003986 -0.000001897 24 6 -0.000003511 -0.000004260 -0.000002090 25 6 -0.000002896 -0.000002404 -0.000001270 26 6 0.000000162 0.000000891 0.000000330 27 6 -0.000001271 -0.000000900 -0.000000512 28 6 -0.000001418 -0.000000816 -0.000000347 29 6 -0.000000091 0.000001051 0.000000322 30 6 0.000001392 0.000002762 0.000001194 31 6 0.000001438 0.000002623 0.000001233 32 1 0.000006732 -0.000006772 -0.000001850 33 1 0.000006996 0.000000839 0.000001215 34 1 -0.000001325 -0.000001176 -0.000000650 35 1 -0.000000155 0.000004828 0.000001859 36 1 0.000000150 0.000004949 0.000001970 37 1 0.000000181 0.000001645 0.000000659 38 1 -0.000000772 -0.000001686 -0.000000726 39 1 -0.000004487 -0.000005919 -0.000002832 40 1 -0.000003565 -0.000002563 -0.000001397 41 1 -0.000002373 -0.000002284 -0.000001198 42 1 -0.000000219 0.000001036 0.000000374 43 1 0.000002426 0.000004195 0.000001926 44 1 0.000004071 0.000002356 0.000001389 45 1 0.000003216 0.000000105 0.000000426 46 1 -0.000005148 0.000001781 0.000000079 47 1 -0.000005081 0.000005095 0.000001365 48 1 -0.000004314 0.000003529 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007493 RMS 0.000002834 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 0.000000050 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= 3.55D-11 DEPred=-1.38D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.35738999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.853475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902628 8.103289 6.707131 2 9 0 -1.697540 11.031069 3.033327 3 9 0 2.321378 9.169087 -0.073998 4 8 0 1.177222 8.315195 4.492722 5 7 0 1.079584 11.286785 4.980640 6 7 0 2.365599 11.070323 5.324539 7 7 0 2.158101 13.025413 4.211697 8 7 0 -0.480596 7.326317 6.511781 9 7 0 3.577255 4.015152 12.028418 10 6 0 2.968204 12.140246 4.843158 11 6 0 0.976800 12.448673 4.315903 12 6 0 0.046932 10.313841 5.240965 13 6 0 0.063466 9.133601 4.239662 14 6 0 -1.258225 8.319396 4.395986 15 6 0 -1.262755 7.089746 3.487163 16 6 0 -1.428024 7.895488 5.824424 17 6 0 -2.170550 7.374870 8.072375 18 6 0 -0.877249 7.027812 7.795488 19 6 0 2.820833 4.525226 11.312938 20 6 0 0.069064 6.385241 8.712452 21 6 0 -0.209545 6.270315 10.078509 22 6 0 0.686230 5.659444 10.933967 23 6 0 1.889845 5.153197 10.432466 24 6 0 2.181540 5.265137 9.070335 25 6 0 1.275830 5.875752 8.223203 26 6 0 0.192927 9.629564 2.812042 27 6 0 1.221439 9.171285 1.995197 28 6 0 1.317944 9.627582 0.693815 29 6 0 0.424522 10.533196 0.153494 30 6 0 -0.603791 11.000372 0.960246 31 6 0 -0.697579 10.542475 2.259119 32 1 0 4.028973 12.289552 4.958763 33 1 0 0.036821 12.824729 3.947839 34 1 0 0.991243 7.853604 5.328399 35 1 0 -2.085153 8.975304 4.125424 36 1 0 -2.727364 7.232284 8.982121 37 1 0 -1.127896 6.671765 10.482416 38 1 0 0.464220 5.577289 11.987856 39 1 0 3.110958 4.872872 8.683930 40 1 0 1.495132 5.957178 7.169202 41 1 0 1.937583 8.464198 2.381881 42 1 0 0.535078 10.864591 -0.868047 43 1 0 -1.328195 11.713695 0.596331 44 1 0 -0.907538 10.831547 5.209672 45 1 0 0.199277 9.921135 6.243410 46 1 0 -0.412459 6.452160 3.721735 47 1 0 -2.178385 6.518447 3.627667 48 1 0 -1.197887 7.387577 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849843 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646901 4.215455 4.784680 0.000000 5 N 5.382697 3.401446 5.619258 3.012962 0.000000 6 N 6.202344 4.664794 5.723711 3.113661 1.348688 7 N 7.487689 4.497993 5.767590 4.819466 2.185704 8 N 2.551095 5.225494 7.390491 2.793357 4.523700 9 N 9.328335 12.568143 13.213960 9.002069 10.430061 10 C 7.364652 5.125908 5.781401 4.238093 2.077062 11 C 6.296849 3.287355 5.642235 4.142109 1.342544 12 C 3.966874 2.903664 5.893420 2.414954 1.442483 13 C 3.993453 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789326 2.437371 3.822639 15 C 3.752952 3.991120 5.463657 2.909701 5.033106 16 C 1.731130 4.206510 7.104326 2.955823 4.301274 17 C 1.711847 6.243680 9.474177 4.990561 5.951913 18 C 2.538372 6.275120 8.760428 4.097130 5.467304 19 C 8.171536 11.458345 12.307609 7.973749 9.425955 20 C 3.975418 7.546991 9.488120 4.770624 6.242812 21 C 4.688142 8.632121 10.857341 6.107837 7.267399 22 C 6.059573 9.846666 11.669045 6.984535 8.201451 23 C 6.748997 10.107719 11.256083 6.766582 8.246201 24 C 6.283995 9.205362 9.943802 5.591605 7.362075 25 C 4.971911 7.896394 8.987924 4.458373 6.311260 26 C 5.204201 2.363694 3.615463 2.349700 2.869731 27 C 6.352234 3.613441 2.343382 2.640545 3.661739 28 C 7.503111 4.066477 1.344111 4.021673 4.602894 29 C 7.741094 3.611712 2.347469 4.931023 4.929334 30 C 6.834064 2.344119 3.602760 4.781272 4.367991 31 C 5.531427 1.355745 4.055088 3.669419 3.334513 32 H 8.284243 6.171226 6.162943 4.913775 3.115271 33 H 6.208548 2.657360 5.895600 4.683301 2.125866 34 H 4.138294 4.753230 5.717137 0.972631 3.451879 35 H 2.844976 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132984 10.547715 6.047577 6.851546 37 H 4.410409 8.649680 11.382969 6.625018 7.512717 38 H 6.752955 10.705164 12.721572 8.011338 9.059696 39 H 7.106796 9.642322 9.786839 5.758051 7.679786 40 H 4.915240 7.283061 7.966366 3.581181 5.776434 41 H 6.501207 4.497481 2.583701 2.248556 3.931502 42 H 8.765041 4.498112 2.587686 5.970730 5.889132 43 H 7.270197 2.557605 4.499306 5.745327 5.020141 44 H 3.696778 2.323874 6.411462 3.345484 2.051426 45 H 3.625110 3.890309 6.706604 2.569109 2.057796 46 H 4.223714 4.805388 5.409542 2.567569 5.213888 47 H 3.538270 4.576921 6.401257 3.903425 5.931436 48 H 4.648449 3.724799 4.678700 3.272046 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850562 6.688259 0.000000 9 N 9.807422 12.012490 7.606789 0.000000 10 C 1.318938 1.355924 6.152434 10.863519 0.000000 11 C 2.201354 1.318696 5.760592 11.720474 2.082982 12 C 2.440383 3.587346 3.289158 9.909903 3.468117 13 C 3.198073 4.419783 2.953779 9.960419 4.223935 14 C 4.643481 5.818234 2.463230 10.008116 5.715029 15 C 5.690861 6.889075 3.133058 10.287461 6.726610 16 C 4.972025 6.463537 1.301552 8.865628 6.189319 17 C 6.464025 8.097573 2.300816 7.744369 7.716440 18 C 5.741389 7.617620 1.376351 6.843714 7.045619 19 C 8.882930 11.095946 6.465033 1.159422 9.993413 20 C 6.221094 8.289316 2.455748 5.377765 7.516417 21 C 7.229915 9.255084 3.729632 4.819518 8.483106 22 C 7.972677 10.080319 4.867821 3.501363 9.181838 23 C 7.831324 10.037018 5.070820 2.586418 9.012330 24 C 6.911226 9.155807 4.228667 3.501534 8.108945 25 C 6.047596 8.245498 2.849234 4.820586 7.316606 26 C 3.620626 4.165661 4.409836 11.310035 4.258065 27 C 3.999996 4.543624 5.167240 11.523936 4.469542 28 C 4.962125 4.962521 6.509939 12.848232 5.123855 29 C 5.549414 5.068082 7.178519 13.908215 5.571883 30 C 5.279131 4.722370 6.658333 13.739682 5.397728 31 C 4.365602 4.258221 5.336281 12.502774 4.761102 32 H 2.094546 2.144705 6.883442 10.892647 1.077444 33 H 3.224353 2.147027 6.088847 12.467521 3.140560 34 H 3.498021 5.418136 1.960800 8.143183 4.745433 35 H 5.063219 5.866518 3.314886 10.914362 6.005699 36 H 7.351648 8.954611 3.340567 7.705717 8.582459 37 H 7.625976 9.512546 4.075951 5.620156 8.859094 38 H 8.842424 10.900112 5.825734 3.483232 10.019434 39 H 7.088686 9.347338 4.861778 3.484066 8.221109 40 H 5.504974 7.690664 2.492036 5.631934 6.768364 41 H 3.954027 4.919506 4.919191 10.748870 4.542400 42 H 6.460747 5.753882 8.246990 14.916047 6.337607 43 H 6.034401 5.190928 7.413506 14.629546 6.056115 44 H 3.283844 3.899634 3.763563 10.633527 4.107116 45 H 2.618761 4.195401 2.695799 8.930716 3.814723 46 H 5.622635 7.074992 2.924578 9.531936 6.711244 47 H 6.651822 7.841353 3.442856 10.486491 7.718123 48 H 5.879538 6.795513 4.132772 11.228131 6.760829 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439432 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866900 3.896907 2.549992 1.529058 0.000000 16 C 5.365659 2.892118 2.503784 1.499654 2.477765 17 C 7.054103 4.644530 4.772175 3.903883 4.682900 18 C 6.703040 4.263530 4.238301 3.656494 4.325981 19 C 10.730329 8.835805 8.880959 8.881366 9.192127 20 C 7.544457 5.242672 5.249701 4.912690 5.438171 21 C 8.531539 6.310128 6.508846 6.131030 6.725069 22 C 9.485612 7.381219 7.567782 7.321301 7.829380 23 C 9.563993 7.548527 7.584860 7.508279 7.869329 24 C 8.698230 6.686556 6.541151 6.558202 6.809123 25 C 7.652431 5.486398 5.286966 5.200040 5.508926 26 C 3.289898 2.527690 1.516852 2.516200 3.004243 27 C 4.023282 3.635920 2.525856 3.555030 3.567911 28 C 4.603744 4.771058 3.793516 4.696176 4.572025 29 C 4.615161 5.106177 4.334281 5.072602 5.081103 30 C 3.981995 4.383984 3.832053 4.406838 4.702397 31 C 3.266113 3.081878 2.546893 3.134104 3.707946 32 H 3.123195 4.454180 5.118825 6.635760 7.563463 33 H 1.077242 2.824330 3.702742 4.709141 5.898403 34 H 4.705318 2.636690 1.919508 2.479206 3.009009 35 H 4.634235 2.753525 2.157469 1.089601 2.153845 36 H 7.918657 5.584708 5.821912 4.936883 5.688581 37 H 8.707944 6.489819 6.815568 6.306846 7.009027 38 H 10.312009 8.254066 8.534781 8.253633 8.805211 39 H 9.001503 7.130667 6.869683 7.025294 7.144948 40 H 7.109816 4.979547 4.552091 4.566374 4.737727 41 H 4.532062 3.894882 2.722456 3.780314 3.654166 42 H 5.438545 6.153181 5.413634 6.115881 6.037344 43 H 4.437163 5.042141 4.676266 5.095443 5.453632 44 H 2.639062 1.086283 2.183297 2.663826 4.134524 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183951 4.175126 2.772162 2.157894 1.088367 47 H 6.752514 4.686126 3.498495 2.163429 1.088348 48 H 5.818483 4.236238 2.805442 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195447 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257943 6.734672 27 C 4.828073 7.187823 6.530111 10.533956 7.362848 28 C 6.071543 8.466844 7.874735 11.876805 8.739051 29 C 6.522949 8.911683 8.507785 12.898496 9.517754 30 C 5.829226 8.135193 7.910534 12.682027 9.047036 31 C 4.500165 6.782131 6.560223 11.426205 7.714651 32 H 7.059459 8.501927 7.733300 10.105439 8.039399 33 H 5.474008 7.182288 7.017420 11.440156 8.010592 34 H 2.469949 4.213731 3.203081 7.088033 3.802409 35 H 2.117645 4.259942 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825398 2.718416 2.721980 4.570542 2.155825 38 H 6.851463 5.050179 4.634599 2.667579 3.396647 39 H 6.157544 5.876081 4.619404 2.667717 3.397234 40 H 3.756369 4.032715 2.677066 4.580232 2.144417 41 H 4.847870 7.102473 6.268464 9.800991 6.920228 42 H 7.580138 9.971445 9.579791 13.920798 10.586203 43 H 6.474691 8.684826 8.601670 13.554859 9.808984 44 H 3.044547 4.662498 4.599540 9.535213 5.743941 45 H 2.631901 3.929970 3.455311 7.854203 4.314588 46 H 2.745154 4.782295 4.140396 8.473112 5.014339 47 H 2.699078 4.526472 4.395810 9.382351 5.560917 48 H 3.427888 5.713595 5.374942 10.150531 6.475027 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015491 9.053777 8.999348 7.884734 6.674163 27 C 8.706508 9.618789 9.369062 8.138634 7.046386 28 C 10.083499 11.000268 10.732592 9.483818 8.412472 29 C 10.820357 11.833873 11.693966 10.504742 9.356105 30 C 10.279669 11.387044 11.407481 10.316226 9.085441 31 C 8.923698 10.050468 10.126336 9.084728 7.825787 32 H 8.967053 9.530756 9.244720 8.346282 7.705400 33 H 8.978094 10.028412 10.214524 9.380150 8.252404 34 H 5.149004 6.027418 5.843902 4.703089 3.517496 35 H 6.802507 8.064227 8.377822 7.511468 6.139644 36 H 2.909788 4.235110 5.267326 5.289119 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286216 9.086843 8.704995 7.418148 6.423318 42 H 11.894912 12.899765 12.734089 11.525457 10.396540 43 H 10.990608 12.148193 12.253386 11.212086 9.951467 44 H 6.708026 7.877709 8.206497 7.445269 6.197448 45 H 5.310707 6.356136 6.568063 5.796480 4.630731 46 H 6.362611 7.338380 7.212616 6.061796 4.842084 47 H 6.749167 7.894677 8.044855 7.085363 5.784774 48 H 7.780643 8.868289 8.852740 7.736765 6.467222 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138014 5.136979 5.711877 6.258391 6.254009 33 H 3.394626 4.308571 4.738322 4.449549 3.558704 34 H 3.181729 3.591589 4.973238 5.855000 5.614895 35 H 2.709738 3.938253 4.876728 4.949922 4.039020 36 H 7.234980 8.256506 9.528798 9.938564 9.113645 37 H 8.326331 9.154227 10.513596 11.135856 10.472977 38 H 10.034446 10.646288 12.028678 12.830227 12.335261 39 H 8.100623 8.172257 9.469113 10.584165 10.535697 40 H 5.845254 6.097190 7.445394 8.444306 8.269849 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899037 4.197840 5.176414 5.237206 4.263611 45 H 3.443739 4.433329 5.668826 6.124739 5.451742 46 H 3.360050 3.611675 4.716556 5.485229 5.324346 47 H 3.995925 4.610999 5.522547 5.912970 5.448131 48 H 2.664143 3.038842 3.795242 4.214888 3.949861 31 32 33 34 35 31 C 0.000000 32 H 5.716698 0.000000 33 H 2.932542 4.152789 0.000000 34 H 4.416178 5.389069 5.246804 0.000000 35 H 2.804368 7.004372 4.399135 3.488492 0.000000 36 H 7.763771 9.349409 8.016244 5.250120 5.199813 37 H 9.098911 9.416133 9.050759 5.696612 6.828908 38 H 10.984133 10.352298 10.832818 7.057460 8.936647 39 H 9.376969 8.350255 9.752585 4.963622 8.038004 40 H 7.066954 7.169752 7.724449 2.690518 5.584990 41 H 3.358331 5.064343 5.007929 3.154418 4.414021 42 H 3.376739 6.941868 5.223328 6.904352 5.947249 43 H 2.129389 6.932652 3.785535 6.532424 4.530593 44 H 2.972104 5.153432 2.541026 3.533781 2.451124 45 H 4.130979 4.682551 3.704983 2.395650 3.255623 46 H 4.353300 7.438528 6.392388 2.552606 3.054035 47 H 4.500946 8.579554 6.691700 3.836884 2.508506 48 H 3.199564 7.594902 5.775301 3.652349 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263486 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768861 4.285825 4.942320 2.465972 0.000000 41 H 8.175727 8.844696 10.138038 7.347806 5.422117 42 H 10.993770 12.213856 13.900893 11.566163 9.465821 43 H 9.610525 11.099363 13.062737 11.485304 9.182118 44 H 5.522485 6.719686 8.685202 7.982768 5.776854 45 H 4.826561 5.503541 7.206793 6.318147 4.271918 46 H 5.799917 6.801977 8.358393 6.287448 3.971012 47 H 5.429652 6.936470 8.818271 7.500058 5.133441 48 H 6.718189 8.072327 9.856948 7.990567 5.625211 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657838 6.246671 4.715724 0.000000 45 H 4.478368 7.181621 6.118492 1.767061 0.000000 46 H 3.371380 6.436884 6.187930 4.651676 4.332073 47 H 4.720077 6.816399 6.074737 4.766615 4.906493 48 H 3.315709 5.103968 4.705262 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389045 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6634381854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235856952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000029 0.000001 -0.000004 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000126 0.000005752 0.000002298 2 9 0.000002940 0.000004286 0.000002046 3 9 -0.000002833 -0.000002488 -0.000001264 4 8 -0.000000989 -0.000001413 -0.000000759 5 7 0.000004572 -0.000001516 0.000000270 6 7 0.000004515 -0.000003678 -0.000000972 7 7 0.000007860 -0.000003117 -0.000000322 8 7 -0.000001403 0.000001285 0.000000266 9 7 -0.000003605 -0.000007573 -0.000003319 10 6 0.000006285 -0.000004529 -0.000001173 11 6 0.000006610 -0.000001167 0.000000352 12 6 0.000003264 0.000000754 0.000000651 13 6 0.000000050 0.000000805 0.000000394 14 6 -0.000001094 0.000003218 0.000001036 15 6 -0.000004121 0.000003391 0.000000783 16 6 -0.000000897 0.000003314 0.000001158 17 6 -0.000000250 0.000004122 0.000001579 18 6 -0.000001156 0.000001772 0.000000600 19 6 -0.000003343 -0.000005870 -0.000002781 20 6 -0.000001623 -0.000000242 -0.000000329 21 6 -0.000000865 -0.000000011 -0.000000076 22 6 -0.000001382 -0.000001909 -0.000000859 23 6 -0.000002632 -0.000004055 -0.000001848 24 6 -0.000003437 -0.000004257 -0.000002019 25 6 -0.000003005 -0.000002343 -0.000001277 26 6 0.000000121 0.000000810 0.000000383 27 6 -0.000001339 -0.000000876 -0.000000483 28 6 -0.000001378 -0.000000730 -0.000000604 29 6 -0.000000096 0.000000962 0.000000450 30 6 0.000001343 0.000002748 0.000001273 31 6 0.000001467 0.000002666 0.000001165 32 1 0.000006627 -0.000006833 -0.000001834 33 1 0.000006897 0.000000951 0.000001133 34 1 -0.000001380 -0.000001226 -0.000000593 35 1 -0.000000090 0.000004824 0.000001855 36 1 0.000000133 0.000004938 0.000001899 37 1 0.000000181 0.000001589 0.000000638 38 1 -0.000000775 -0.000001702 -0.000000779 39 1 -0.000004495 -0.000005903 -0.000002826 40 1 -0.000003557 -0.000002540 -0.000001433 41 1 -0.000002312 -0.000002352 -0.000001148 42 1 -0.000000212 0.000001028 0.000000379 43 1 0.000002447 0.000004189 0.000001908 44 1 0.000004207 0.000002413 0.000001444 45 1 0.000003147 0.000000050 0.000000391 46 1 -0.000005124 0.000001788 0.000000085 47 1 -0.000005082 0.000005123 0.000001394 48 1 -0.000004321 0.000003548 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007860 RMS 0.000002834 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 0.000000058 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= -2.46D-11 DEPred=-1.85D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-5.72032469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221180D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 -0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 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-0.00818 D11 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 D12 -3.07198 0.00000 0.00000 0.00000 0.00000 -3.07198 D13 0.08215 0.00000 0.00000 0.00000 0.00000 0.08215 D14 -1.34686 -0.00000 0.00000 -0.00003 -0.00003 -1.34689 D15 2.79772 -0.00000 0.00000 -0.00004 -0.00004 2.79768 D16 0.75078 -0.00000 0.00000 -0.00004 -0.00004 0.75074 D17 1.70849 -0.00000 0.00000 -0.00004 -0.00004 1.70845 D18 -0.43011 -0.00000 0.00000 -0.00004 -0.00004 -0.43015 D19 -2.47705 -0.00000 0.00000 -0.00004 -0.00004 -2.47709 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 -0.00000 0.00000 -0.00000 -0.00000 -3.13499 D24 0.00588 -0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D26 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13867 0.00000 0.00000 0.00001 0.00001 -3.13866 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 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0.00000 -0.00000 -0.00000 0.00214 D84 3.13682 0.00000 0.00000 -0.00000 -0.00000 3.13682 D85 0.00444 0.00000 0.00000 0.00000 0.00000 0.00444 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12365 -0.00000 0.00000 -0.00000 -0.00000 -3.12365 D88 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D89 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D90 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D91 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D92 -3.13566 -0.00000 0.00000 -0.00000 -0.00000 -3.13567 D93 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.345788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902632 8.103290 6.707140 2 9 0 -1.697553 11.031069 3.033309 3 9 0 2.321371 9.169064 -0.073994 4 8 0 1.177217 8.315219 4.492733 5 7 0 1.079586 11.286794 4.980644 6 7 0 2.365587 11.070335 5.324603 7 7 0 2.158147 13.025389 4.211685 8 7 0 -0.480595 7.326332 6.511788 9 7 0 3.577266 4.015139 12.028399 10 6 0 2.968218 12.140239 4.843211 11 6 0 0.976838 12.448660 4.315863 12 6 0 0.046919 10.313865 5.240959 13 6 0 0.063457 9.133618 4.239665 14 6 0 -1.258230 8.319409 4.395994 15 6 0 -1.262759 7.089757 3.487173 16 6 0 -1.428025 7.895502 5.824432 17 6 0 -2.170551 7.374868 8.072379 18 6 0 -0.877248 7.027817 7.795493 19 6 0 2.820842 4.525217 11.312924 20 6 0 0.069066 6.385243 8.712452 21 6 0 -0.209554 6.270281 10.078504 22 6 0 0.686224 5.659407 10.933957 23 6 0 1.889852 5.153191 10.432457 24 6 0 2.181558 5.265167 9.070331 25 6 0 1.275846 5.875785 8.223204 26 6 0 0.192919 9.629568 2.812041 27 6 0 1.221432 9.171283 1.995201 28 6 0 1.317936 9.627565 0.693814 29 6 0 0.424511 10.533170 0.153483 30 6 0 -0.603804 11.000351 0.960229 31 6 0 -0.697590 10.542470 2.259108 32 1 0 4.028983 12.289541 4.958855 33 1 0 0.036877 12.824710 3.947748 34 1 0 0.991237 7.853628 5.328411 35 1 0 -2.085161 8.975315 4.125432 36 1 0 -2.727366 7.232274 8.982124 37 1 0 -1.127916 6.671705 10.482411 38 1 0 0.464204 5.577224 11.987842 39 1 0 3.110987 4.872926 8.683927 40 1 0 1.495157 5.957238 7.169207 41 1 0 1.937578 8.464201 2.381893 42 1 0 0.535066 10.864554 -0.868062 43 1 0 -1.328210 11.713668 0.596306 44 1 0 -0.907545 10.831581 5.209647 45 1 0 0.199244 9.921165 6.243409 46 1 0 -0.412456 6.452178 3.721738 47 1 0 -2.178384 6.518452 3.627685 48 1 0 -1.197903 7.387588 2.442202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849859 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646899 4.215456 4.784677 0.000000 5 N 5.382708 3.401472 5.619268 3.012947 0.000000 6 N 6.202329 4.664834 5.723778 3.113663 1.348688 7 N 7.487712 4.498034 5.767576 4.819431 2.185705 8 N 2.551095 5.225502 7.390480 2.793353 4.523696 9 N 9.328336 12.568159 13.213937 9.002065 10.430063 10 C 7.364649 5.125956 5.781452 4.238077 2.077062 11 C 6.296883 3.287382 5.642194 4.142073 1.342544 12 C 3.966884 2.903667 5.893422 2.414954 1.442483 13 C 3.993455 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789322 2.437371 3.822640 15 C 3.752948 3.991112 5.463645 2.909706 5.033106 16 C 1.731130 4.206517 7.104320 2.955820 4.301274 17 C 1.711847 6.243698 9.474171 4.990559 5.951923 18 C 2.538372 6.275135 8.760418 4.097127 5.467308 19 C 8.171537 11.458361 12.307587 7.973746 9.425957 20 C 3.975418 7.547006 9.488106 4.770621 6.242815 21 C 4.688143 8.632150 10.857335 6.107842 7.267424 22 C 6.059574 9.846694 11.669036 6.984539 8.201473 23 C 6.748998 10.107735 11.256063 6.766578 8.246204 24 C 6.283996 9.205366 9.943774 5.591593 7.362056 25 C 4.971911 7.896395 8.987897 4.458360 6.311238 26 C 5.204205 2.363694 3.615463 2.349699 2.869742 27 C 6.352234 3.613440 2.343382 2.640543 3.661745 28 C 7.503112 4.066477 1.344111 4.021671 4.602908 29 C 7.741098 3.611711 2.347469 4.931021 4.929357 30 C 6.834072 2.344118 3.602760 4.781272 4.368019 31 C 5.531437 1.355745 4.055088 3.669419 3.334537 32 H 8.284230 6.171280 6.163025 4.913764 3.115271 33 H 6.208604 2.657366 5.895513 4.683257 2.125866 34 H 4.138289 4.753232 5.717132 0.972631 3.451865 35 H 2.844978 2.359893 6.090176 3.348693 4.011228 36 H 2.442323 7.133004 10.547709 6.047575 6.851559 37 H 4.410412 8.649720 11.382973 6.625030 7.512759 38 H 6.752956 10.705199 12.721567 8.011346 9.059730 39 H 7.106796 9.642316 9.786800 5.758033 7.679752 40 H 4.915240 7.283049 7.966330 3.581155 5.776389 41 H 6.501203 4.497481 2.583701 2.248553 3.931499 42 H 8.765045 4.498112 2.587686 5.970728 5.889155 43 H 7.270208 2.557605 4.499306 5.745326 5.020172 44 H 3.696813 2.323866 6.411453 3.345486 2.051427 45 H 3.625100 3.890304 6.706613 2.569117 2.057795 46 H 4.223715 4.805377 5.409516 2.567570 5.213880 47 H 3.538260 4.576919 6.401248 3.903426 5.931437 48 H 4.648443 3.724784 4.678696 3.272059 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850538 6.688250 0.000000 9 N 9.807387 12.012473 7.606789 0.000000 10 C 1.318938 1.355924 6.152411 10.863476 0.000000 11 C 2.201353 1.318697 5.760594 11.720482 2.082982 12 C 2.440382 3.587347 3.289168 9.909926 3.468117 13 C 3.198088 4.419773 2.953780 9.960424 4.223941 14 C 4.643486 5.818235 2.463230 10.008115 5.715033 15 C 5.690874 6.889067 3.133057 10.287452 6.726616 16 C 4.972010 6.463538 1.301552 8.865628 6.189309 17 C 6.464001 8.097591 2.300816 7.744370 7.716427 18 C 5.741361 7.617622 1.376351 6.843714 7.045597 19 C 8.882895 11.095931 6.465033 1.159422 9.993371 20 C 6.221062 8.289312 2.455748 5.377766 7.516387 21 C 7.229899 9.255109 3.729634 4.819519 8.483097 22 C 7.972657 10.080337 4.867822 3.501363 9.181823 23 C 7.831289 10.037006 5.070819 2.586418 9.012290 24 C 6.911174 9.155765 4.228665 3.501533 8.108883 25 C 6.047543 8.245458 2.849231 4.820586 7.316547 26 C 3.620672 4.165661 4.409835 11.310034 4.258099 27 C 4.000051 4.543608 5.167233 11.523924 4.469577 28 C 4.962193 4.962518 6.509931 12.848218 5.123910 29 C 5.549487 5.068102 7.178514 13.908207 5.571953 30 C 5.279198 4.722406 6.658333 13.739684 5.397799 31 C 4.365657 4.258249 5.336283 12.502779 4.761156 32 H 2.094545 2.144705 6.883410 10.892576 1.077444 33 H 3.224353 2.147027 6.088862 12.467551 3.140560 34 H 3.498007 5.418105 1.960794 8.143180 4.745408 35 H 5.063228 5.866533 3.314886 10.914362 6.005713 36 H 7.351622 8.954636 3.340567 7.705721 8.582447 37 H 7.625975 9.512598 4.075955 5.620156 8.859106 38 H 8.842414 10.900148 5.825736 3.483232 10.019432 39 H 7.088622 9.347272 4.861774 3.484065 8.221029 40 H 5.504905 7.690595 2.492030 5.631933 6.768284 41 H 3.954070 4.919474 4.919181 10.748852 4.542417 42 H 6.460824 5.753906 8.246985 14.916037 6.337684 43 H 6.034468 5.190980 7.413508 14.629552 6.056192 44 H 3.283840 3.899640 3.763592 10.633569 4.107116 45 H 2.618747 4.195403 2.695806 8.930749 3.814716 46 H 5.622640 7.074967 2.924580 9.531928 6.711236 47 H 6.651830 7.841351 3.442848 10.486471 7.718128 48 H 5.879568 6.795510 4.132772 11.228126 6.760850 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439415 1.547852 0.000000 14 C 4.696027 2.528880 1.560202 0.000000 15 C 5.866887 3.896908 2.549992 1.529058 0.000000 16 C 5.365668 2.892124 2.503784 1.499654 2.477765 17 C 7.054137 4.644547 4.772179 3.903883 4.682894 18 C 6.703059 4.263547 4.238305 3.656494 4.325977 19 C 10.730339 8.835828 8.880964 8.881365 9.192119 20 C 7.544473 5.242692 5.249706 4.912690 5.438165 21 C 8.531584 6.310165 6.508860 6.131033 6.725060 22 C 9.485652 7.381255 7.567795 7.321303 7.829370 23 C 9.564004 7.548550 7.584865 7.508279 7.869321 24 C 8.698212 6.686563 6.541146 6.558198 6.809119 25 C 7.652412 5.486401 5.286959 5.200036 5.508923 26 C 3.289877 2.527691 1.516852 2.516199 3.004237 27 C 4.023245 3.635921 2.525855 3.555027 3.567903 28 C 4.603712 4.771060 3.793516 4.696173 4.572013 29 C 4.615146 5.106181 4.334281 5.072598 5.081088 30 C 3.981997 4.383988 3.832053 4.406836 4.702383 31 C 3.266116 3.081881 2.546893 3.134102 3.707935 32 H 3.123194 4.454179 5.118836 6.635765 7.563473 33 H 1.077242 2.824330 3.702714 4.709137 5.898379 34 H 4.705292 2.636693 1.919509 2.479205 3.009012 35 H 4.634245 2.753521 2.157468 1.089601 2.153845 36 H 7.918699 5.584727 5.821917 4.936883 5.688574 37 H 8.708015 6.489868 6.815589 6.306853 7.009016 38 H 10.312066 8.254110 8.534798 8.253637 8.805200 39 H 9.001462 7.130663 6.869671 7.025288 7.144945 40 H 7.109767 4.979531 4.552073 4.566367 4.737729 41 H 4.532016 3.894882 2.722456 3.780312 3.654161 42 H 5.438532 6.153184 5.413634 6.115877 6.037328 43 H 4.437180 5.042145 4.676266 5.095441 5.453618 44 H 2.639071 1.086283 2.183298 2.663836 4.134530 45 H 3.272356 1.087347 2.157234 2.846542 4.213213 46 H 6.183924 4.175126 2.772158 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818467 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714143 3.014989 2.496361 3.708415 1.398908 22 C 5.964681 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938380 3.753458 2.446515 2.417699 25 C 4.140566 3.761337 2.479099 3.709100 1.398295 26 C 3.835224 6.191997 5.722688 10.257943 6.734674 27 C 4.828069 7.187820 6.530106 10.533945 7.362840 28 C 6.071539 8.466842 7.874729 11.876792 8.739043 29 C 6.522947 8.911686 8.507784 12.898489 9.517751 30 C 5.829228 8.135202 7.910539 12.682029 9.047040 31 C 4.500168 6.782141 6.560230 11.426211 7.714658 32 H 7.059443 8.501898 7.733263 10.105371 8.039350 33 H 5.474027 7.182347 7.017459 11.440187 8.010629 34 H 2.469943 4.213725 3.203076 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598743 2.934318 37 H 4.825403 2.718415 2.721981 4.570541 2.155825 38 H 6.851465 5.050179 4.634599 2.667579 3.396647 39 H 6.157541 5.876083 4.619404 2.667717 3.397234 40 H 3.756365 4.032718 2.677066 4.580231 2.144417 41 H 4.847863 7.102465 6.268454 9.800973 6.920215 42 H 7.580136 9.971447 9.579789 13.920790 10.586199 43 H 6.474694 8.684838 8.601678 13.554865 9.808992 44 H 3.044572 4.662541 4.599580 9.535255 5.743982 45 H 2.631893 3.929974 3.455324 7.854236 4.314610 46 H 2.745157 4.782294 4.140395 8.473105 5.014336 47 H 2.699074 4.526457 4.395796 9.382332 5.560901 48 H 3.427887 5.713589 5.374939 10.150526 6.475024 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015502 9.053787 8.999348 7.884724 6.674152 27 C 8.706510 9.618788 9.369052 8.138614 7.046367 28 C 10.083500 11.000267 10.732580 9.483796 8.412451 29 C 10.820365 11.833879 11.693960 10.504725 9.356089 30 C 10.279685 11.387059 11.407484 10.316217 9.085431 31 C 8.923717 10.050486 10.126343 9.084722 7.825780 32 H 8.967022 9.530717 9.244657 8.346199 7.705323 33 H 8.978164 10.028477 10.214557 9.380150 8.252401 34 H 5.149007 6.027420 5.843899 4.703080 3.517484 35 H 6.802512 8.064232 8.377823 7.511465 6.139640 36 H 2.909787 4.235111 5.267329 5.289124 4.294384 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862178 3.383944 2.136441 1.079649 41 H 8.286210 9.086835 8.704978 7.418123 6.423294 42 H 11.894919 12.899770 12.734082 11.525438 10.396522 43 H 10.990629 12.148212 12.253394 11.212080 9.951460 44 H 6.708086 7.877767 8.206539 7.445294 6.197470 45 H 5.310746 6.356176 6.568093 5.796497 4.630741 46 H 6.362604 7.338371 7.212610 6.061795 4.842085 47 H 6.749144 7.894653 8.044837 7.085352 5.784766 48 H 7.780637 8.868283 8.852736 7.736764 6.467222 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138059 5.137034 5.711958 6.258487 6.254097 33 H 3.394572 4.308497 4.738242 4.449479 3.558655 34 H 3.181727 3.591586 4.973235 5.854998 5.614893 35 H 2.709740 3.938254 4.876730 4.949924 4.039022 36 H 7.234985 8.256504 9.528797 9.938568 9.113655 37 H 8.326352 9.154237 10.513607 11.135874 10.473004 38 H 10.034462 10.646292 12.028682 12.830239 12.335283 39 H 8.100605 8.172229 9.469082 10.584138 10.535678 40 H 5.845231 6.097159 7.445362 8.444277 8.269827 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197833 5.176405 5.237195 4.263601 45 H 3.443742 4.433336 5.668834 6.124745 5.451744 46 H 3.360035 3.611655 4.716531 5.485203 5.324324 47 H 3.995922 4.610994 5.522539 5.912960 5.448123 48 H 2.664140 3.038842 3.795235 4.214872 3.949843 31 32 33 34 35 31 C 0.000000 32 H 5.716764 0.000000 33 H 2.932503 4.152789 0.000000 34 H 4.416178 5.389043 5.246779 0.000000 35 H 2.804370 7.004387 4.399143 3.488490 0.000000 36 H 7.763783 9.349379 8.016316 5.250115 5.199815 37 H 9.098941 9.416122 9.050859 5.696619 6.828918 38 H 10.984157 10.352271 10.832903 7.057465 8.936654 39 H 9.376955 8.350152 9.752559 4.963609 8.037998 40 H 7.066935 7.169658 7.724413 2.690495 5.584982 41 H 3.358331 5.064378 5.007854 3.154414 4.414022 42 H 3.376739 6.941974 5.223259 6.904349 5.947251 43 H 2.129389 6.932747 3.785504 6.532424 4.530595 44 H 2.972095 5.153431 2.541040 3.533791 2.451128 45 H 4.130979 4.682540 3.704996 2.395659 3.255605 46 H 4.353283 7.438524 6.392351 2.552609 3.054035 47 H 4.500941 8.579561 6.691690 3.836881 2.508508 48 H 3.199549 7.594934 5.775262 3.652359 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686113 2.449297 0.000000 39 H 6.304111 4.943526 4.291544 0.000000 40 H 4.768866 4.285825 4.942319 2.465971 0.000000 41 H 8.175720 8.844698 10.138034 7.347773 5.422082 42 H 10.993774 12.213874 13.900905 11.566134 9.465792 43 H 9.610540 11.099396 13.062764 11.485287 9.182098 44 H 5.522530 6.719760 8.685269 7.982780 5.776857 45 H 4.826566 5.503588 7.206840 6.318155 4.271910 46 H 5.799915 6.801969 8.358383 6.287448 3.971019 47 H 5.429635 6.936443 8.818243 7.500052 5.133443 48 H 6.718181 8.072320 9.856940 7.990568 5.625215 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246660 4.715714 0.000000 45 H 4.478376 7.181628 6.118493 1.767061 0.000000 46 H 3.371362 6.436856 6.187908 4.651683 4.332075 47 H 4.720072 6.816388 6.074728 4.766625 4.906484 48 H 3.315716 5.103951 4.705240 4.427657 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6626818729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228294010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000034 -0.000001 0.000003 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1212 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1212 314. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000114 0.000005808 0.000002211 2 9 0.000002919 0.000004403 0.000002015 3 9 -0.000002782 -0.000002485 -0.000001342 4 8 -0.000001210 -0.000001305 -0.000000533 5 7 0.000005100 -0.000001016 -0.000000143 6 7 0.000004857 -0.000003884 -0.000000831 7 7 0.000007123 -0.000003153 -0.000000315 8 7 -0.000001562 0.000001292 0.000000379 9 7 -0.000003724 -0.000007480 -0.000003391 10 6 0.000006341 -0.000005085 -0.000001037 11 6 0.000006403 -0.000000696 0.000000453 12 6 0.000003107 0.000000388 0.000000561 13 6 0.000000481 0.000000760 0.000000256 14 6 -0.000001221 0.000003216 0.000001201 15 6 -0.000004111 0.000003466 0.000000906 16 6 -0.000000928 0.000003103 0.000001123 17 6 -0.000000255 0.000004082 0.000001536 18 6 -0.000001050 0.000001729 0.000000508 19 6 -0.000003138 -0.000006025 -0.000002630 20 6 -0.000001658 -0.000000205 -0.000000237 21 6 -0.000000858 -0.000000010 -0.000000128 22 6 -0.000001370 -0.000001843 -0.000000937 23 6 -0.000002752 -0.000003980 -0.000001904 24 6 -0.000003521 -0.000004263 -0.000002097 25 6 -0.000002872 -0.000002417 -0.000001266 26 6 0.000000180 0.000000907 0.000000302 27 6 -0.000001261 -0.000000905 -0.000000522 28 6 -0.000001421 -0.000000834 -0.000000308 29 6 -0.000000090 0.000001069 0.000000304 30 6 0.000001391 0.000002765 0.000001188 31 6 0.000001432 0.000002622 0.000001235 32 1 0.000006743 -0.000006767 -0.000001858 33 1 0.000007004 0.000000829 0.000001217 34 1 -0.000001311 -0.000001172 -0.000000659 35 1 -0.000000161 0.000004824 0.000001860 36 1 0.000000153 0.000004954 0.000001980 37 1 0.000000182 0.000001655 0.000000663 38 1 -0.000000772 -0.000001682 -0.000000719 39 1 -0.000004488 -0.000005918 -0.000002832 40 1 -0.000003564 -0.000002564 -0.000001394 41 1 -0.000002388 -0.000002269 -0.000001212 42 1 -0.000000220 0.000001038 0.000000370 43 1 0.000002425 0.000004196 0.000001926 44 1 0.000004058 0.000002338 0.000001382 45 1 0.000003224 0.000000115 0.000000430 46 1 -0.000005153 0.000001781 0.000000078 47 1 -0.000005081 0.000005091 0.000001362 48 1 -0.000004313 0.000003529 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007480 RMS 0.000002834 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 0.000000067 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= 1.01D-10 DEPred=-2.35D-11 R=-4.32D+00 Trust test=-4.32D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-7.60389269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221164D-03 Quartic linear search produced a step of -0.92783. Iteration 1 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56232 R12 2.49198 -0.00000 -0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 -0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 -0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 0.00000 2.94836 R22 2.86643 0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83394 0.00000 -0.00000 0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 -0.00000 0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77038 -0.00000 -0.00000 0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 0.00000 2.69663 R33 2.64355 -0.00000 -0.00000 0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R37 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 0.00000 2.64090 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 -0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 -0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 0.00000 2.12745 A5 2.23735 -0.00000 -0.00000 0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 -0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 -0.00000 0.00000 1.78533 A8 1.95802 -0.00000 -0.00000 0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 -0.00000 0.00000 2.12124 A11 2.15042 -0.00000 -0.00000 0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 -0.00000 0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 0.00000 1.97133 A16 1.87797 -0.00000 -0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 -0.00000 -0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89841 0.00000 -0.00000 -0.00000 -0.00000 1.89841 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.551628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902630 8.103287 6.707133 2 9 0 -1.697538 11.031069 3.033326 3 9 0 2.321380 9.169080 -0.073995 4 8 0 1.177222 8.315196 4.492726 5 7 0 1.079585 11.286790 4.980634 6 7 0 2.365603 11.070328 5.324523 7 7 0 2.158098 13.025419 4.211685 8 7 0 -0.480595 7.326324 6.511787 9 7 0 3.577254 4.015143 12.028414 10 6 0 2.968205 12.140251 4.843139 11 6 0 0.976797 12.448679 4.315899 12 6 0 0.046935 10.313846 5.240965 13 6 0 0.063467 9.133604 4.239665 14 6 0 -1.258224 8.319400 4.395990 15 6 0 -1.262756 7.089749 3.487169 16 6 0 -1.428023 7.895494 5.824428 17 6 0 -2.170553 7.374866 8.072376 18 6 0 -0.877250 7.027813 7.795492 19 6 0 2.820832 4.525219 11.312937 20 6 0 0.069063 6.385240 8.712454 21 6 0 -0.209551 6.270301 10.078509 22 6 0 0.686224 5.659428 10.933966 23 6 0 1.889844 5.153192 10.432466 24 6 0 2.181543 5.265145 9.070337 25 6 0 1.275834 5.875762 8.223206 26 6 0 0.192929 9.629564 2.812044 27 6 0 1.221441 9.171283 1.995200 28 6 0 1.317946 9.627577 0.693818 29 6 0 0.424524 10.533190 0.153495 30 6 0 -0.603789 11.000368 0.960246 31 6 0 -0.697577 10.542474 2.259120 32 1 0 4.028974 12.289556 4.958737 33 1 0 0.036817 12.824737 3.947841 34 1 0 0.991243 7.853608 5.328404 35 1 0 -2.085153 8.975309 4.125428 36 1 0 -2.727369 7.232274 8.982120 37 1 0 -1.127906 6.671742 10.482416 38 1 0 0.464210 5.577263 11.987854 39 1 0 3.110966 4.872888 8.683933 40 1 0 1.495139 5.957198 7.169207 41 1 0 1.937585 8.464196 2.381886 42 1 0 0.535080 10.864583 -0.868047 43 1 0 -1.328192 11.713690 0.596329 44 1 0 -0.907535 10.831552 5.209672 45 1 0 0.199283 9.921144 6.243411 46 1 0 -0.412463 6.452161 3.721744 47 1 0 -2.178389 6.518454 3.627670 48 1 0 -1.197884 7.387579 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849847 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646902 4.215454 4.784679 0.000000 5 N 5.382707 3.401442 5.619255 3.012965 0.000000 6 N 6.202356 4.664787 5.723696 3.113661 1.348688 7 N 7.487698 4.497987 5.767587 4.819471 2.185705 8 N 2.551095 5.225493 7.390489 2.793355 4.523703 9 N 9.328335 12.568144 13.213955 9.002067 10.430073 10 C 7.364663 5.125901 5.781388 4.238096 2.077062 11 C 6.296856 3.287352 5.642237 4.142115 1.342544 12 C 3.966882 2.903663 5.893419 2.414956 1.442483 13 C 3.993455 2.856005 4.868993 1.405091 2.493540 14 C 2.844672 3.066430 5.789326 2.437370 3.822638 15 C 3.752948 3.991116 5.463656 2.909700 5.033105 16 C 1.731130 4.206509 7.104325 2.955822 4.301276 17 C 1.711847 6.243684 9.474177 4.990562 5.951926 18 C 2.538372 6.275122 8.760427 4.097130 5.467313 19 C 8.171536 11.458346 12.307604 7.973748 9.425967 20 C 3.975418 7.546992 9.488118 4.770624 6.242822 21 C 4.688143 8.632127 10.857342 6.107840 7.267418 22 C 6.059574 9.846672 11.669045 6.984537 8.201470 23 C 6.748997 10.107721 11.256078 6.766581 8.246213 24 C 6.283995 9.205359 9.943795 5.591600 7.362078 25 C 4.971911 7.896390 8.987917 4.458368 6.311261 26 C 5.204203 2.363694 3.615463 2.349699 2.869728 27 C 6.352236 3.613440 2.343382 2.640544 3.661736 28 C 7.503112 4.066477 1.344111 4.021673 4.602890 29 C 7.741096 3.611712 2.347469 4.931022 4.929329 30 C 6.834067 2.344119 3.602761 4.781272 4.367986 31 C 5.531430 1.355745 4.055088 3.669419 3.334508 32 H 8.284255 6.171218 6.162925 4.913776 3.115272 33 H 6.208554 2.657361 5.895610 4.683309 2.125866 34 H 4.138294 4.753229 5.717137 0.972631 3.451882 35 H 2.844978 2.359890 6.090175 3.348693 4.011220 36 H 2.442323 7.132990 10.547715 6.047579 6.851561 37 H 4.410411 8.649691 11.382973 6.625024 7.512742 38 H 6.752956 10.705172 12.721573 8.011342 9.059720 39 H 7.106795 9.642315 9.786828 5.758043 7.679783 40 H 4.915240 7.283053 7.966356 3.581170 5.776426 41 H 6.501208 4.497480 2.583701 2.248555 3.931500 42 H 8.765042 4.498112 2.587686 5.970729 5.889126 43 H 7.270200 2.557605 4.499306 5.745326 5.020136 44 H 3.696785 2.323874 6.411462 3.345485 2.051426 45 H 3.625121 3.890309 6.706602 2.569111 2.057797 46 H 4.223707 4.805386 5.409545 2.567570 5.213890 47 H 3.538264 4.576916 6.401255 3.903425 5.931436 48 H 4.648447 3.724796 4.678696 3.272042 5.180189 6 7 8 9 10 6 N 0.000000 7 N 2.259170 0.000000 8 N 4.850567 6.688263 0.000000 9 N 9.807440 12.012508 7.606789 0.000000 10 C 1.318938 1.355924 6.152439 10.863540 0.000000 11 C 2.201353 1.318697 5.760594 11.720487 2.082982 12 C 2.440383 3.587347 3.289159 9.909908 3.468118 13 C 3.198069 4.419784 2.953778 9.960420 4.223933 14 C 4.643479 5.818234 2.463230 10.008116 5.715028 15 C 5.690858 6.889074 3.133058 10.287457 6.726608 16 C 4.972029 6.463539 1.301552 8.865628 6.189322 17 C 6.464042 8.097587 2.300816 7.744369 7.716457 18 C 5.741403 7.617631 1.376351 6.843714 7.045632 19 C 8.882949 11.095963 6.465033 1.159422 9.993434 20 C 6.221110 8.289329 2.455748 5.377765 7.516434 21 C 7.229942 9.255108 3.729633 4.819518 8.483133 22 C 7.972703 10.080343 4.867821 3.501363 9.181867 23 C 7.831342 10.037034 5.070819 2.586418 9.012349 24 C 6.911233 9.155812 4.228666 3.501533 8.108953 25 C 6.047601 8.245502 2.849233 4.820586 7.316611 26 C 3.620616 4.165659 4.409835 11.310034 4.258058 27 C 3.999984 4.543622 5.167239 11.523932 4.469532 28 C 4.962111 4.962517 6.509937 12.848228 5.123842 29 C 5.549400 5.068075 7.178517 13.908212 5.571869 30 C 5.279119 4.722363 6.658332 13.739681 5.397716 31 C 4.365592 4.258216 5.336280 12.502773 4.761092 32 H 2.094546 2.144705 6.883447 10.892672 1.077444 33 H 3.224353 2.147026 6.088849 12.467530 3.140560 34 H 3.498023 5.418141 1.960798 8.143181 4.745437 35 H 5.063216 5.866516 3.314886 10.914362 6.005696 36 H 7.351668 8.954629 3.340567 7.705719 8.582480 37 H 7.626009 9.512576 4.075952 5.620156 8.859128 38 H 8.842456 10.900142 5.825734 3.483232 10.019469 39 H 7.088685 9.347338 4.861776 3.484065 8.221109 40 H 5.504967 7.690657 2.492034 5.631934 6.768358 41 H 3.954015 4.919507 4.919190 10.748865 4.542393 42 H 6.460733 5.753875 8.246988 14.916044 6.337592 43 H 6.034390 5.190920 7.413504 14.629546 6.056103 44 H 3.283845 3.899634 3.763562 10.633532 4.107116 45 H 2.618763 4.195402 2.695802 8.930722 3.814725 46 H 5.622634 7.074995 2.924576 9.531929 6.711246 47 H 6.651821 7.841351 3.442860 10.486491 7.718121 48 H 5.879529 6.795508 4.132771 11.228125 6.760821 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439434 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866901 3.896908 2.549992 1.529058 0.000000 16 C 5.365661 2.892120 2.503784 1.499654 2.477765 17 C 7.054114 4.644540 4.772178 3.903883 4.682895 18 C 6.703048 4.263536 4.238303 3.656494 4.325979 19 C 10.730341 8.835811 8.880960 8.881366 9.192124 20 C 7.544466 5.242678 5.249702 4.912690 5.438168 21 C 8.531557 6.310141 6.508851 6.131031 6.725065 22 C 9.485630 7.381230 7.567787 7.321302 7.829376 23 C 9.564005 7.548533 7.584861 7.508279 7.869326 24 C 8.698233 6.686555 6.541148 6.558200 6.809122 25 C 7.652432 5.486397 5.286962 5.200039 5.508924 26 C 3.289900 2.527689 1.516851 2.516200 3.004242 27 C 4.023285 3.635919 2.525856 3.555030 3.567911 28 C 4.603746 4.771057 3.793516 4.696175 4.572024 29 C 4.615161 5.106176 4.334281 5.072600 5.081100 30 C 3.981993 4.383983 3.832052 4.406837 4.702394 31 C 3.266112 3.081877 2.546892 3.134102 3.707943 32 H 3.123194 4.454180 5.118823 6.635758 7.563459 33 H 1.077242 2.824331 3.702747 4.709143 5.898406 34 H 4.705322 2.636690 1.919508 2.479206 3.009009 35 H 4.634233 2.753525 2.157469 1.089601 2.153845 36 H 7.918671 5.584719 5.821915 4.936883 5.688576 37 H 8.707969 6.489837 6.815576 6.306849 7.009022 38 H 10.312032 8.254081 8.534787 8.253635 8.805207 39 H 9.001500 7.130662 6.869677 7.025291 7.144947 40 H 7.109809 4.979538 4.552083 4.566371 4.737727 41 H 4.532066 3.894881 2.722456 3.780315 3.654167 42 H 5.438545 6.153180 5.413633 6.115879 6.037341 43 H 4.437160 5.042140 4.676265 5.095442 5.453629 44 H 2.639061 1.086283 2.183297 2.663825 4.134523 45 H 3.272349 1.087347 2.157235 2.846554 4.213220 46 H 6.183955 4.175128 2.772163 2.157894 1.088367 47 H 6.752513 4.686127 3.498494 2.163429 1.088348 48 H 5.818481 4.236236 2.805439 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257943 6.734673 27 C 4.828073 7.187823 6.530111 10.533953 7.362846 28 C 6.071542 8.466845 7.874734 11.876801 8.739049 29 C 6.522948 8.911684 8.507785 12.898494 9.517753 30 C 5.829226 8.135196 7.910535 12.682026 9.047036 31 C 4.500164 6.782135 6.560224 11.426205 7.714652 32 H 7.059463 8.501945 7.733314 10.105463 8.039417 33 H 5.474009 7.182296 7.017426 11.440165 8.010599 34 H 2.469948 4.213731 3.203080 7.088032 3.802408 35 H 2.117646 4.259943 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718417 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580232 2.144417 41 H 4.847869 7.102473 6.268463 9.800987 6.920226 42 H 7.580138 9.971446 9.579790 13.920796 10.586202 43 H 6.474690 8.684829 8.601671 13.554859 9.808985 44 H 3.044547 4.662506 4.599544 9.535218 5.743945 45 H 2.631905 3.929983 3.455321 7.854210 4.314597 46 H 2.745151 4.782287 4.140389 8.473105 5.014333 47 H 2.699080 4.526468 4.395810 9.382351 5.560918 48 H 3.427888 5.713592 5.374940 10.150525 6.475023 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053780 8.999348 7.884730 6.674158 27 C 8.706510 9.618790 9.369059 8.138628 7.046380 28 C 10.083501 11.000269 10.732589 9.483812 8.412466 29 C 10.820360 11.833875 11.693964 10.504736 9.356100 30 C 10.279673 11.387048 11.407481 10.316222 9.085437 31 C 8.923703 10.050473 10.126337 9.084724 7.825783 32 H 8.967084 9.530789 9.244743 8.346292 7.705407 33 H 8.978108 10.028426 10.214533 9.380152 8.252404 34 H 5.149006 6.027419 5.843901 4.703085 3.517491 35 H 6.802509 8.064229 8.377822 7.511467 6.139642 36 H 2.909788 4.235111 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286216 9.086843 8.704991 7.418141 6.423311 42 H 11.894915 12.899767 12.734087 11.525451 10.396535 43 H 10.990614 12.148198 12.253387 11.212082 9.951463 44 H 6.708037 7.877720 8.206502 7.445268 6.197446 45 H 5.310723 6.356150 6.568070 5.796481 4.630731 46 H 6.362603 7.338371 7.212609 6.061792 4.842080 47 H 6.749165 7.894675 8.044855 7.085366 5.784778 48 H 7.780639 8.868285 8.852735 7.736760 6.467218 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138005 5.136966 5.711860 6.258373 6.253993 33 H 3.394634 4.308581 4.738332 4.449558 3.558711 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938253 4.876729 4.949921 4.039019 36 H 7.234983 8.256507 9.528799 9.938566 9.113648 37 H 8.326339 9.154232 10.513601 11.135862 10.472985 38 H 10.034452 10.646291 12.028681 12.830231 12.335267 39 H 8.100616 8.172248 9.469104 10.584156 10.535689 40 H 5.845245 6.097179 7.445384 8.444296 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899037 4.197841 5.176414 5.237207 4.263612 45 H 3.443739 4.433328 5.668825 6.124737 5.451741 46 H 3.360051 3.611678 4.716558 5.485230 5.324346 47 H 3.995923 4.610998 5.522544 5.912965 5.448125 48 H 2.664140 3.038839 3.795238 4.214884 3.949858 31 32 33 34 35 31 C 0.000000 32 H 5.716687 0.000000 33 H 2.932547 4.152788 0.000000 34 H 4.416177 5.389072 5.246810 0.000000 35 H 2.804368 7.004369 4.399135 3.488492 0.000000 36 H 7.763776 9.349432 8.016254 5.250121 5.199815 37 H 9.098920 9.416171 9.050779 5.696616 6.828912 38 H 10.984140 10.352338 10.832837 7.057462 8.936650 39 H 9.376962 8.350256 9.752582 4.963616 8.038001 40 H 7.066945 7.169746 7.724442 2.690509 5.584987 41 H 3.358331 5.064331 5.007939 3.154418 4.414022 42 H 3.376739 6.941848 5.223336 6.904351 5.947248 43 H 2.129389 6.932637 3.785539 6.532423 4.530591 44 H 2.972105 5.153433 2.541025 3.533781 2.451123 45 H 4.130978 4.682553 3.704982 2.395651 3.255626 46 H 4.353300 7.438528 6.392394 2.552607 3.054035 47 H 4.500941 8.579552 6.691700 3.836886 2.508504 48 H 3.199561 7.594892 5.775303 3.652347 2.478183 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285825 4.942320 2.465972 0.000000 41 H 8.175727 8.844700 10.138039 7.347796 5.422107 42 H 10.993772 12.213863 13.900898 11.566153 9.465812 43 H 9.610529 11.099373 13.062744 11.485296 9.182109 44 H 5.522495 6.719703 8.685216 7.982763 5.776846 45 H 4.826576 5.503563 7.206810 6.318143 4.271909 46 H 5.799907 6.801968 8.358383 6.287445 3.971012 47 H 5.429645 6.936465 8.818267 7.500063 5.133449 48 H 6.718185 8.072323 9.856943 7.990563 5.625208 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246671 4.715724 0.000000 45 H 4.478367 7.181620 6.118491 1.767061 0.000000 46 H 3.371384 6.436885 6.187930 4.651676 4.332076 47 H 4.720077 6.816393 6.074730 4.766614 4.906497 48 H 3.315706 5.103964 4.705258 4.427658 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389045 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633645195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235120261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000002 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000028 -0.000001 -0.000002 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3485 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2978 2430. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 2 cycles NFock= 2 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 -0.000000038 0.000005827 0.000002213 2 9 0.000002879 0.000004383 0.000002057 3 9 -0.000002867 -0.000002464 -0.000001244 4 8 -0.000001077 -0.000001240 -0.000000600 5 7 0.000005109 -0.000001287 0.000000200 6 7 0.000004587 -0.000003680 -0.000000777 7 7 0.000007486 -0.000002991 -0.000000373 8 7 -0.000001629 0.000001277 0.000000423 9 7 -0.000003622 -0.000007558 -0.000003310 10 6 0.000006236 -0.000005053 -0.000001018 11 6 0.000006400 -0.000001030 0.000000209 12 6 0.000003315 0.000000637 0.000000593 13 6 0.000000171 0.000000724 0.000000334 14 6 -0.000001070 0.000003243 0.000001150 15 6 -0.000004114 0.000003359 0.000000820 16 6 -0.000000768 0.000003088 0.000001301 17 6 -0.000000153 0.000004074 0.000001631 18 6 -0.000000946 0.000001779 0.000000236 19 6 -0.000003376 -0.000005853 -0.000002841 20 6 -0.000001674 -0.000000186 -0.000000302 21 6 -0.000000865 -0.000000051 -0.000000100 22 6 -0.000001315 -0.000001911 -0.000000892 23 6 -0.000002630 -0.000004055 -0.000001846 24 6 -0.000003500 -0.000004262 -0.000002006 25 6 -0.000002912 -0.000002356 -0.000001257 26 6 0.000000173 0.000000815 0.000000385 27 6 -0.000001261 -0.000000896 -0.000000569 28 6 -0.000001379 -0.000000757 -0.000000576 29 6 -0.000000089 0.000000988 0.000000455 30 6 0.000001376 0.000002763 0.000001169 31 6 0.000001419 0.000002674 0.000001083 32 1 0.000006714 -0.000006799 -0.000001838 33 1 0.000006920 0.000000924 0.000001150 34 1 -0.000001368 -0.000001242 -0.000000629 35 1 -0.000000117 0.000004845 0.000001856 36 1 0.000000099 0.000004962 0.000001984 37 1 0.000000152 0.000001625 0.000000653 38 1 -0.000000784 -0.000001691 -0.000000764 39 1 -0.000004512 -0.000005894 -0.000002824 40 1 -0.000003572 -0.000002550 -0.000001387 41 1 -0.000002359 -0.000002313 -0.000001172 42 1 -0.000000217 0.000001027 0.000000386 43 1 0.000002449 0.000004183 0.000001917 44 1 0.000004149 0.000002428 0.000001454 45 1 0.000003150 0.000000015 0.000000341 46 1 -0.000005145 0.000001811 0.000000062 47 1 -0.000005081 0.000005111 0.000001411 48 1 -0.000004343 0.000003556 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007558 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000049 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= -8.59D-11 DEPred=-2.55D-11 R= 3.37D+00 Trust test= 3.37D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.04217808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46976 0.53024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 0.00000 -0.00000 3.27136 R2 3.23492 0.00000 -0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 -0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 -0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 -0.00000 -0.00000 2.49243 R11 2.56232 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 -0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 0.00000 2.19099 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92502 -0.00000 -0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 -0.00000 0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 -0.00000 0.00000 -0.00000 2.05668 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -3.14048 D97 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 -0.00000 0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 -0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 -0.00000 0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 -0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 -0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 -0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.058028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902630 8.103288 6.707135 2 9 0 -1.697547 11.031069 3.033318 3 9 0 2.321376 9.169078 -0.073996 4 8 0 1.177219 8.315206 4.492727 5 7 0 1.079585 11.286788 4.980643 6 7 0 2.365593 11.070327 5.324572 7 7 0 2.158123 13.025401 4.211695 8 7 0 -0.480596 7.326323 6.511783 9 7 0 3.577261 4.015149 12.028409 10 6 0 2.968210 12.140241 4.843186 11 6 0 0.976818 12.448666 4.315886 12 6 0 0.046925 10.313851 5.240962 13 6 0 0.063461 9.133608 4.239663 14 6 0 -1.258228 8.319401 4.395989 15 6 0 -1.262757 7.089751 3.487167 16 6 0 -1.428025 7.895493 5.824427 17 6 0 -2.170551 7.374868 8.072376 18 6 0 -0.877249 7.027814 7.795490 19 6 0 2.820838 4.525224 11.312932 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209547 6.270303 10.078507 22 6 0 0.686229 5.659431 10.933963 23 6 0 1.889849 5.153196 10.432462 24 6 0 2.181547 5.265150 9.070332 25 6 0 1.275836 5.875765 8.223202 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221436 9.171284 1.995198 28 6 0 1.317941 9.627575 0.693814 29 6 0 0.424517 10.533185 0.153489 30 6 0 -0.603797 11.000363 0.960238 31 6 0 -0.697584 10.542473 2.259114 32 1 0 4.028977 12.289545 4.958811 33 1 0 0.036848 12.824719 3.947796 34 1 0 0.991239 7.853614 5.328404 35 1 0 -2.085157 8.975308 4.125427 36 1 0 -2.727365 7.232279 8.982122 37 1 0 -1.127902 6.671743 10.482414 38 1 0 0.464216 5.577266 11.987850 39 1 0 3.110970 4.872894 8.683927 40 1 0 1.495141 5.957201 7.169203 41 1 0 1.937581 8.464200 2.381886 42 1 0 0.535073 10.864575 -0.868054 43 1 0 -1.328202 11.713683 0.596319 44 1 0 -0.907542 10.831562 5.209660 45 1 0 0.199261 9.921147 6.243409 46 1 0 -0.412459 6.452167 3.721735 47 1 0 -2.178386 6.518450 3.627674 48 1 0 -1.197895 7.387582 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646900 4.215456 4.784679 0.000000 5 N 5.382701 3.401459 5.619263 3.012954 0.000000 6 N 6.202336 4.664814 5.723744 3.113662 1.348688 7 N 7.487699 4.498013 5.767584 4.819449 2.185704 8 N 2.551095 5.225498 7.390486 2.793354 4.523697 9 N 9.328335 12.568150 13.213949 9.002066 10.430058 10 C 7.364649 5.125932 5.781426 4.238085 2.077062 11 C 6.296864 3.287368 5.642215 4.142092 1.342544 12 C 3.966878 2.903666 5.893421 2.414954 1.442483 13 C 3.993454 2.856007 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789325 2.437371 3.822639 15 C 3.752950 3.991116 5.463652 2.909704 5.033106 16 C 1.731130 4.206514 7.104324 2.955821 4.301273 17 C 1.711847 6.243688 9.474174 4.990560 5.951916 18 C 2.538372 6.275127 8.760423 4.097128 5.467304 19 C 8.171536 11.458351 12.307598 7.973746 9.425952 20 C 3.975418 7.546997 9.488113 4.770622 6.242811 21 C 4.688142 8.632133 10.857338 6.107838 7.267406 22 C 6.059573 9.846678 11.669040 6.984535 8.201456 23 C 6.748997 10.107726 11.256073 6.766579 8.246199 24 C 6.283995 9.205365 9.943790 5.591600 7.362065 25 C 4.971911 7.896395 8.987912 4.458367 6.311249 26 C 5.204203 2.363694 3.615463 2.349700 2.869736 27 C 6.352234 3.613441 2.343382 2.640545 3.661742 28 C 7.503112 4.066477 1.344111 4.021673 4.602901 29 C 7.741097 3.611711 2.347469 4.931022 4.929346 30 C 6.834068 2.344118 3.602760 4.781272 4.368005 31 C 5.531432 1.355745 4.055088 3.669419 3.334525 32 H 8.284235 6.171253 6.162984 4.913769 3.115271 33 H 6.208574 2.657363 5.895557 4.683280 2.125866 34 H 4.138291 4.753231 5.717135 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011225 36 H 2.442323 7.132993 10.547713 6.047576 6.851550 37 H 4.410410 8.649696 11.382969 6.625021 7.512730 38 H 6.752955 10.705178 12.721568 8.011340 9.059706 39 H 7.106796 9.642320 9.786822 5.758043 7.679771 40 H 4.915240 7.283058 7.966351 3.581170 5.776415 41 H 6.501206 4.497481 2.583700 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889144 43 H 7.270202 2.557605 4.499306 5.745327 5.020157 44 H 3.696794 2.323871 6.411457 3.345485 2.051426 45 H 3.625104 3.890307 6.706608 2.569113 2.057795 46 H 4.223714 4.805383 5.409531 2.567570 5.213885 47 H 3.538266 4.576920 6.401253 3.903426 5.931437 48 H 4.648446 3.724792 4.678698 3.272052 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688254 0.000000 9 N 9.807400 12.012477 7.606789 0.000000 10 C 1.318937 1.355924 6.152422 10.863493 0.000000 11 C 2.201354 1.318697 5.760592 11.720474 2.082982 12 C 2.440382 3.587346 3.289162 9.909912 3.468117 13 C 3.198080 4.419778 2.953779 9.960421 4.223938 14 C 4.643483 5.818234 2.463230 10.008116 5.715031 15 C 5.690867 6.889071 3.133057 10.287457 6.726613 16 C 4.972018 6.463537 1.301552 8.865628 6.189313 17 C 6.464011 8.097580 2.300816 7.744369 7.716431 18 C 5.741373 7.617619 1.376351 6.843714 7.045606 19 C 8.882909 11.095934 6.465033 1.159422 9.993388 20 C 6.221075 8.289311 2.455748 5.377765 7.516399 21 C 7.229901 9.255090 3.729633 4.819518 8.483094 22 C 7.972661 10.080321 4.867821 3.501363 9.181824 23 C 7.831303 10.037008 5.070819 2.586418 9.012306 24 C 6.911199 9.155785 4.228666 3.501533 8.108914 25 C 6.047570 8.245478 2.849233 4.820586 7.316577 26 C 3.620649 4.165661 4.409836 11.310034 4.258082 27 C 4.000023 4.543616 5.167237 11.523930 4.469559 28 C 4.962159 4.962520 6.509935 12.848225 5.123882 29 C 5.549450 5.068092 7.178517 13.908210 5.571918 30 C 5.279165 4.722388 6.658333 13.739682 5.397763 31 C 4.365629 4.258235 5.336282 12.502775 4.761129 32 H 2.094545 2.144705 6.883425 10.892607 1.077444 33 H 3.224353 2.147027 6.088854 12.467532 3.140560 34 H 3.498014 5.418121 1.960797 8.143181 4.745421 35 H 5.063223 5.866526 3.314886 10.914362 6.005706 36 H 7.351632 8.954620 3.340567 7.705718 8.582450 37 H 7.625967 9.512563 4.075952 5.620156 8.859091 38 H 8.842411 10.900121 5.825734 3.483232 10.019424 39 H 7.088655 9.347307 4.861776 3.484065 8.221071 40 H 5.504944 7.690634 2.492034 5.631934 6.768328 41 H 3.954048 4.919491 4.919187 10.748861 4.542409 42 H 6.460786 5.753894 8.246988 14.916042 6.337645 43 H 6.034435 5.190954 7.413507 14.629548 6.056153 44 H 3.283842 3.899637 3.763577 10.633545 4.107116 45 H 2.618754 4.195402 2.695801 8.930729 3.814719 46 H 5.622638 7.074980 2.924578 9.531933 6.711241 47 H 6.651826 7.841352 3.442853 10.486484 7.718125 48 H 5.879553 6.795512 4.132772 11.228129 6.760839 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866894 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503784 1.499654 2.477765 17 C 7.054117 4.644537 4.772176 3.903883 4.682898 18 C 6.703047 4.263537 4.238302 3.656494 4.325980 19 C 10.730330 8.835814 8.880960 8.881366 9.192124 20 C 7.544462 5.242679 5.249703 4.912690 5.438169 21 C 8.531555 6.310142 6.508851 6.131031 6.725066 22 C 9.485626 7.381232 7.567787 7.321302 7.829377 23 C 9.563995 7.548536 7.584862 7.508279 7.869326 24 C 8.698220 6.686559 6.541149 6.558201 6.809122 25 C 7.652422 5.486400 5.286963 5.200039 5.508925 26 C 3.289888 2.527690 1.516852 2.516200 3.004241 27 C 4.023264 3.635920 2.525856 3.555029 3.567908 28 C 4.603728 4.771059 3.793516 4.696175 4.572020 29 C 4.615154 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702391 31 C 3.266115 3.081880 2.546894 3.134103 3.707941 32 H 3.123195 4.454179 5.118830 6.635763 7.563468 33 H 1.077242 2.824330 3.702728 4.709139 5.898391 34 H 4.705305 2.636691 1.919509 2.479205 3.009011 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918675 5.584715 5.821914 4.936883 5.688578 37 H 8.707971 6.489837 6.815575 6.306848 7.009023 38 H 10.312029 8.254082 8.534787 8.253635 8.805207 39 H 9.001484 7.130666 6.869679 7.025291 7.144947 40 H 7.109795 4.979542 4.552084 4.566371 4.737727 41 H 4.532040 3.894882 2.722456 3.780313 3.654165 42 H 5.438539 6.153183 5.413634 6.115879 6.037337 43 H 4.437172 5.042144 4.676266 5.095443 5.453626 44 H 2.639066 1.086283 2.183297 2.663830 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213215 46 H 6.183939 4.175127 2.772161 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218343 0.000000 21 C 4.714141 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446752 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835225 6.191995 5.722687 10.257942 6.734672 27 C 4.828072 7.187821 6.530109 10.533951 7.362844 28 C 6.071541 8.466843 7.874732 11.876798 8.739047 29 C 6.522949 8.911684 8.507784 12.898492 9.517752 30 C 5.829227 8.135197 7.910536 12.682027 9.047037 31 C 4.500167 6.782136 6.560226 11.426207 7.714654 32 H 7.059451 8.501910 7.733279 10.105400 8.039372 33 H 5.474017 7.182315 7.017437 11.440168 8.010608 34 H 2.469946 4.213727 3.203078 7.088031 3.802406 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934317 37 H 4.825400 2.718416 2.721980 4.570542 2.155825 38 H 6.851463 5.050179 4.634599 2.667579 3.396647 39 H 6.157543 5.876081 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580231 2.144417 41 H 4.847867 7.102469 6.268459 9.800982 6.920222 42 H 7.580138 9.971446 9.579790 13.920794 10.586201 43 H 6.474693 8.684831 8.601673 13.554861 9.808987 44 H 3.044559 4.662517 4.599558 9.535231 5.743959 45 H 2.631896 3.929970 3.455315 7.854216 4.314596 46 H 2.745155 4.782295 4.140395 8.473109 5.014338 47 H 2.699076 4.526466 4.395804 9.382344 5.560912 48 H 3.427887 5.713593 5.374941 10.150529 6.475026 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999348 7.884730 6.674158 27 C 8.706508 9.618787 9.369057 8.138625 7.046378 28 C 10.083498 11.000267 10.732586 9.483809 8.412463 29 C 10.820359 11.833875 11.693963 10.504735 9.356098 30 C 10.279675 11.387050 11.407482 10.316222 9.085437 31 C 8.923706 10.050475 10.126339 9.084726 7.825785 32 H 8.967031 9.530729 9.244685 8.346240 7.705362 33 H 8.978123 10.028438 10.214537 9.380149 8.252403 34 H 5.149004 6.027417 5.843900 4.703085 3.517491 35 H 6.802509 8.064229 8.377822 7.511467 6.139642 36 H 2.909787 4.235110 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286212 9.086838 8.704987 7.418137 6.423307 42 H 11.894914 12.899766 12.734085 11.525448 10.396533 43 H 10.990617 12.148201 12.253389 11.212084 9.951465 44 H 6.708051 7.877733 8.206515 7.445281 6.197459 45 H 5.310721 6.356151 6.568075 5.796488 4.630736 46 H 6.362609 7.338377 7.212614 6.061796 4.842085 47 H 6.749159 7.894669 8.044849 7.085359 5.784771 48 H 7.780641 8.868287 8.852738 7.736765 6.467222 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138036 5.137006 5.711917 6.258438 6.254053 33 H 3.394599 4.308535 4.738283 4.449515 3.558680 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234982 8.256505 9.528797 9.938566 9.113650 37 H 8.326339 9.154230 10.513599 11.135862 10.472987 38 H 10.034451 10.646288 12.028678 12.830231 12.335269 39 H 8.100616 8.172246 9.469100 10.584154 10.535689 40 H 5.845245 6.097177 7.445381 8.444294 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197837 5.176410 5.237201 4.263606 45 H 3.443741 4.433332 5.668830 6.124742 5.451743 46 H 3.360043 3.611667 4.716545 5.485218 5.324336 47 H 3.995924 4.610997 5.522544 5.912966 5.448127 48 H 2.664142 3.038842 3.795239 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716731 0.000000 33 H 2.932523 4.152789 0.000000 34 H 4.416178 5.389056 5.246792 0.000000 35 H 2.804370 7.004380 4.399139 3.488491 0.000000 36 H 7.763777 9.349391 8.016277 5.250117 5.199814 37 H 9.098923 9.416118 9.050800 5.696613 6.828912 38 H 10.984142 10.352275 10.832853 7.057460 8.936649 39 H 9.376964 8.350206 9.752574 4.963617 8.038002 40 H 7.066947 7.169709 7.724434 2.690509 5.584987 41 H 3.358331 5.064360 5.007893 3.154417 4.414022 42 H 3.376739 6.941921 5.223294 6.904351 5.947250 43 H 2.129389 6.932699 3.785520 6.532424 4.530594 44 H 2.972100 5.153431 2.541033 3.533786 2.451126 45 H 4.130979 4.682545 3.704989 2.395654 3.255615 46 H 4.353293 7.438527 6.392370 2.552608 3.054035 47 H 4.500944 8.579558 6.691695 3.836883 2.508506 48 H 3.199557 7.594918 5.775282 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175724 8.844696 10.138035 7.347792 5.422103 42 H 10.993772 12.213863 13.900897 11.566150 9.465809 43 H 9.610532 11.099376 13.062747 11.485297 9.182110 44 H 5.522505 6.719716 8.685229 7.982775 5.776858 45 H 4.826561 5.503558 7.206810 6.318152 4.271916 46 H 5.799917 6.801974 8.358389 6.287448 3.971015 47 H 5.429645 6.936460 8.818261 7.500056 5.133442 48 H 6.718186 8.072324 9.856945 7.990568 5.625212 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715719 0.000000 45 H 4.478372 7.181625 6.118493 1.767061 0.000000 46 H 3.371373 6.436872 6.187920 4.651680 4.332074 47 H 4.720075 6.816394 6.074733 4.766620 4.906488 48 H 3.315712 5.103961 4.705252 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631165103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232640293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000006 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1365 21. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000236 0.000005728 0.000002287 2 9 0.000002961 0.000004312 0.000002026 3 9 -0.000002786 -0.000002498 -0.000001322 4 8 -0.000001052 -0.000001394 -0.000000738 5 7 0.000004590 -0.000001254 0.000000037 6 7 0.000004703 -0.000003819 -0.000000966 7 7 0.000007480 -0.000003213 -0.000000298 8 7 -0.000001354 0.000001275 0.000000270 9 7 -0.000003688 -0.000007516 -0.000003384 10 6 0.000006398 -0.000004606 -0.000001151 11 6 0.000006657 -0.000000953 0.000000453 12 6 0.000003102 0.000000586 0.000000591 13 6 0.000000251 0.000000764 0.000000329 14 6 -0.000001167 0.000003186 0.000001087 15 6 -0.000004120 0.000003458 0.000000830 16 6 -0.000001050 0.000003363 0.000001004 17 6 -0.000000301 0.000004144 0.000001542 18 6 -0.000001214 0.000001715 0.000000778 19 6 -0.000003129 -0.000006018 -0.000002586 20 6 -0.000001621 -0.000000254 -0.000000264 21 6 -0.000000870 0.000000001 -0.000000124 22 6 -0.000001458 -0.000001840 -0.000000886 23 6 -0.000002726 -0.000003999 -0.000001895 24 6 -0.000003446 -0.000004255 -0.000002122 25 6 -0.000002982 -0.000002354 -0.000001276 26 6 0.000000121 0.000000867 0.000000318 27 6 -0.000001363 -0.000000873 -0.000000433 28 6 -0.000001373 -0.000000808 -0.000000422 29 6 -0.000000098 0.000001020 0.000000341 30 6 0.000001338 0.000002762 0.000001291 31 6 0.000001480 0.000002610 0.000001269 32 1 0.000006663 -0.000006805 -0.000001853 33 1 0.000006998 0.000000873 0.000001216 34 1 -0.000001358 -0.000001186 -0.000000629 35 1 -0.000000113 0.000004825 0.000001865 36 1 0.000000168 0.000004939 0.000001890 37 1 0.000000206 0.000001603 0.000000644 38 1 -0.000000766 -0.000001700 -0.000000740 39 1 -0.000004471 -0.000005923 -0.000002830 40 1 -0.000003551 -0.000002553 -0.000001438 41 1 -0.000002338 -0.000002321 -0.000001176 42 1 -0.000000211 0.000001038 0.000000360 43 1 0.000002432 0.000004199 0.000001914 44 1 0.000004149 0.000002400 0.000001418 45 1 0.000003187 0.000000061 0.000000445 46 1 -0.000005120 0.000001777 0.000000083 47 1 -0.000005077 0.000005105 0.000001377 48 1 -0.000004317 0.000003530 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007516 RMS 0.000002834 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 0.000000036 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= -2.46D-11 DEPred=-2.06D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.12381091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 -0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 -0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24438 0.00000 0.00000 -0.00000 -0.00000 1.24438 D6 -0.85038 -0.00000 0.00000 -0.00000 -0.00000 -0.85039 D7 -2.93369 0.00000 0.00000 -0.00000 -0.00000 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 0.00000 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0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.339925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902630 8.103285 6.707132 2 9 0 -1.697540 11.031071 3.033327 3 9 0 2.321374 9.169081 -0.073999 4 8 0 1.177221 8.315197 4.492723 5 7 0 1.079587 11.286785 4.980638 6 7 0 2.365602 11.070322 5.324540 7 7 0 2.158110 13.025410 4.211692 8 7 0 -0.480595 7.326322 6.511784 9 7 0 3.577256 4.015153 12.028418 10 6 0 2.968210 12.140243 4.843157 11 6 0 0.976808 12.448672 4.315898 12 6 0 0.046933 10.313844 5.240964 13 6 0 0.063465 9.133603 4.239663 14 6 0 -1.258226 8.319399 4.395988 15 6 0 -1.262758 7.089749 3.487166 16 6 0 -1.428024 7.895492 5.824426 17 6 0 -2.170553 7.374865 8.072374 18 6 0 -0.877250 7.027812 7.795490 19 6 0 2.820834 4.525227 11.312939 20 6 0 0.069063 6.385241 8.712453 21 6 0 -0.209553 6.270299 10.078507 22 6 0 0.686223 5.659429 10.933965 23 6 0 1.889846 5.153197 10.432467 24 6 0 2.181547 5.265153 9.070338 25 6 0 1.275837 5.875768 8.223206 26 6 0 0.192926 9.629565 2.812042 27 6 0 1.221437 9.171283 1.995197 28 6 0 1.317941 9.627578 0.693814 29 6 0 0.424519 10.533192 0.153493 30 6 0 -0.603793 11.000370 0.960245 31 6 0 -0.697580 10.542476 2.259119 32 1 0 4.028979 12.289546 4.958763 33 1 0 0.036831 12.824730 3.947831 34 1 0 0.991242 7.853607 5.328400 35 1 0 -2.085154 8.975308 4.125427 36 1 0 -2.727368 7.232276 8.982119 37 1 0 -1.127909 6.671736 10.482413 38 1 0 0.464207 5.577261 11.987852 39 1 0 3.110972 4.872900 8.683935 40 1 0 1.495144 5.957205 7.169208 41 1 0 1.937580 8.464196 2.381881 42 1 0 0.535074 10.864585 -0.868049 43 1 0 -1.328197 11.713693 0.596329 44 1 0 -0.907535 10.831553 5.209670 45 1 0 0.199277 9.921139 6.243409 46 1 0 -0.412461 6.452163 3.721735 47 1 0 -2.178388 6.518450 3.627672 48 1 0 -1.197893 7.387580 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849847 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646902 4.215455 4.784679 0.000000 5 N 5.382705 3.401448 5.619259 3.012961 0.000000 6 N 6.202350 4.664796 5.723714 3.113661 1.348688 7 N 7.487698 4.497996 5.767588 4.819463 2.185705 8 N 2.551095 5.225494 7.390490 2.793356 4.523699 9 N 9.328335 12.568144 13.213959 9.002069 10.430062 10 C 7.364658 5.125912 5.781403 4.238092 2.077062 11 C 6.296859 3.287357 5.642231 4.142107 1.342544 12 C 3.966881 2.903664 5.893420 2.414955 1.442483 13 C 3.993455 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066432 5.789325 2.437371 3.822639 15 C 3.752948 3.991118 5.463654 2.909701 5.033106 16 C 1.731130 4.206510 7.104325 2.955822 4.301275 17 C 1.711847 6.243683 9.474176 4.990563 5.951921 18 C 2.538372 6.275122 8.760427 4.097131 5.467308 19 C 8.171536 11.458346 12.307608 7.973750 9.425956 20 C 3.975418 7.546992 9.488119 4.770625 6.242815 21 C 4.688142 8.632127 10.857344 6.107842 7.267413 22 C 6.059573 9.846672 11.669047 6.984540 8.201462 23 C 6.748997 10.107720 11.256082 6.766583 8.246203 24 C 6.283996 9.205359 9.943798 5.591601 7.362066 25 C 4.971912 7.896390 8.987919 4.458369 6.311250 26 C 5.204202 2.363694 3.615463 2.349699 2.869732 27 C 6.352234 3.613440 2.343382 2.640544 3.661739 28 C 7.503111 4.066477 1.344111 4.021673 4.602895 29 C 7.741095 3.611712 2.347469 4.931022 4.929336 30 C 6.834066 2.344119 3.602761 4.781272 4.367993 31 C 5.531430 1.355745 4.055088 3.669419 3.334514 32 H 8.284249 6.171230 6.162947 4.913773 3.115271 33 H 6.208560 2.657362 5.895594 4.683298 2.125866 34 H 4.138295 4.753230 5.717136 0.972631 3.451878 35 H 2.844977 2.359891 6.090174 3.348693 4.011222 36 H 2.442323 7.132988 10.547715 6.047579 6.851555 37 H 4.410410 8.649691 11.382975 6.625027 7.512739 38 H 6.752955 10.705172 12.721576 8.011345 9.059713 39 H 7.106796 9.642315 9.786831 5.758044 7.679769 40 H 4.915241 7.283053 7.966357 3.581169 5.776413 41 H 6.501207 4.497480 2.583701 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889133 43 H 7.270199 2.557605 4.499306 5.745326 5.020143 44 H 3.696788 2.323873 6.411461 3.345485 2.051426 45 H 3.625116 3.890308 6.706604 2.569111 2.057796 46 H 4.223712 4.805385 5.409537 2.567568 5.213887 47 H 3.538263 4.576921 6.401255 3.903424 5.931436 48 H 4.648445 3.724796 4.678699 3.272048 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850559 6.688258 0.000000 9 N 9.807420 12.012489 7.606789 0.000000 10 C 1.318938 1.355924 6.152431 10.863517 0.000000 11 C 2.201354 1.318696 5.760591 11.720475 2.082982 12 C 2.440383 3.587347 3.289158 9.909905 3.468118 13 C 3.198073 4.419782 2.953778 9.960420 4.223935 14 C 4.643481 5.818234 2.463230 10.008117 5.715030 15 C 5.690861 6.889074 3.133059 10.287461 6.726610 16 C 4.972025 6.463538 1.301552 8.865629 6.189319 17 C 6.464031 8.097583 2.300816 7.744369 7.716447 18 C 5.741391 7.617624 1.376351 6.843714 7.045621 19 C 8.882929 11.095946 6.465033 1.159422 9.993411 20 C 6.221095 8.289319 2.455748 5.377766 7.516418 21 C 7.229927 9.255100 3.729633 4.819518 8.483119 22 C 7.972687 10.080332 4.867821 3.501363 9.181850 23 C 7.831323 10.037018 5.070820 2.586418 9.012328 24 C 6.911213 9.155794 4.228666 3.501534 8.108931 25 C 6.047582 8.245486 2.849233 4.820586 7.316591 26 C 3.620628 4.165661 4.409836 11.310035 4.258067 27 C 3.999999 4.543622 5.167239 11.523936 4.469543 28 C 4.962129 4.962520 6.509938 12.848232 5.123858 29 C 5.549418 5.068083 7.178518 13.908214 5.571887 30 C 5.279135 4.722373 6.658332 13.739682 5.397733 31 C 4.365605 4.258224 5.336280 12.502774 4.761106 32 H 2.094546 2.144705 6.883439 10.892642 1.077444 33 H 3.224353 2.147026 6.088849 12.467524 3.140560 34 H 3.498019 5.418133 1.960799 8.143183 4.745430 35 H 5.063219 5.866520 3.314886 10.914362 6.005700 36 H 7.351655 8.954623 3.340567 7.705719 8.582468 37 H 7.625997 9.512572 4.075953 5.620156 8.859118 38 H 8.842440 10.900133 5.825735 3.483232 10.019452 39 H 7.088664 9.347316 4.861777 3.484066 8.221084 40 H 5.504948 7.690639 2.492034 5.631934 6.768337 41 H 3.954028 4.919503 4.919190 10.748869 4.542400 42 H 6.460752 5.753883 8.246989 14.916047 6.337612 43 H 6.034406 5.190933 7.413505 14.629547 6.056121 44 H 3.283844 3.899634 3.763565 10.633531 4.107116 45 H 2.618760 4.195402 2.695799 8.930719 3.814724 46 H 5.622633 7.074988 2.924580 9.531938 6.711242 47 H 6.651822 7.841353 3.442856 10.486490 7.718123 48 H 5.879540 6.795512 4.132773 11.228133 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365661 2.892119 2.503784 1.499654 2.477765 17 C 7.054113 4.644537 4.772177 3.903883 4.682897 18 C 6.703045 4.263534 4.238303 3.656494 4.325981 19 C 10.730331 8.835807 8.880960 8.881367 9.192128 20 C 7.544461 5.242675 5.249703 4.912691 5.438171 21 C 8.531554 6.310140 6.508852 6.131032 6.725067 22 C 9.485625 7.381229 7.567788 7.321302 7.829378 23 C 9.563995 7.548530 7.584862 7.508280 7.869330 24 C 8.698221 6.686551 6.541147 6.558201 6.809126 25 C 7.652421 5.486392 5.286962 5.200039 5.508929 26 C 3.289897 2.527690 1.516851 2.516200 3.004242 27 C 4.023279 3.635919 2.525855 3.555029 3.567910 28 C 4.603741 4.771058 3.793516 4.696175 4.572023 29 C 4.615160 5.106177 4.334281 5.072600 5.081100 30 C 3.981995 4.383984 3.832053 4.406837 4.702395 31 C 3.266113 3.081878 2.546893 3.134103 3.707944 32 H 3.123194 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824330 3.702741 4.709142 5.898402 34 H 4.705315 2.636690 1.919508 2.479206 3.009010 35 H 4.634236 2.753525 2.157469 1.089601 2.153845 36 H 7.918670 5.584716 5.821915 4.936883 5.688577 37 H 8.707969 6.489838 6.815577 6.306849 7.009023 38 H 10.312028 8.254080 8.534788 8.253635 8.805209 39 H 9.001485 7.130656 6.869676 7.025293 7.144952 40 H 7.109795 4.979532 4.552081 4.566372 4.737733 41 H 4.532058 3.894881 2.722456 3.780314 3.654165 42 H 5.438544 6.153181 5.413634 6.115879 6.037341 43 H 4.437164 5.042141 4.676266 5.095442 5.453630 44 H 2.639063 1.086283 2.183297 2.663828 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183948 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257944 6.734673 27 C 4.828072 7.187823 6.530112 10.533956 7.362848 28 C 6.071542 8.466844 7.874734 11.876804 8.739051 29 C 6.522949 8.911684 8.507785 12.898496 9.517754 30 C 5.829226 8.135195 7.910535 12.682027 9.047036 31 C 4.500165 6.782134 6.560224 11.426206 7.714652 32 H 7.059459 8.501932 7.733301 10.105435 8.039398 33 H 5.474011 7.182299 7.017427 11.440159 8.010598 34 H 2.469948 4.213732 3.203082 7.088034 3.802410 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718415 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032717 2.677066 4.580232 2.144417 41 H 4.847869 7.102472 6.268463 9.800990 6.920227 42 H 7.580138 9.971446 9.579791 13.920798 10.586203 43 H 6.474691 8.684828 8.601671 13.554860 9.808985 44 H 3.044550 4.662508 4.599546 9.535218 5.743946 45 H 2.631901 3.929977 3.455316 7.854206 4.314592 46 H 2.745155 4.782293 4.140396 8.473114 5.014340 47 H 2.699077 4.526466 4.395807 9.382350 5.560915 48 H 3.427888 5.713592 5.374942 10.150533 6.475027 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999349 7.884731 6.674158 27 C 8.706512 9.618792 9.369062 8.138630 7.046381 28 C 10.083503 11.000272 10.732591 9.483814 8.412467 29 C 10.820361 11.833877 11.693966 10.504738 9.356101 30 C 10.279674 11.387049 11.407482 10.316222 9.085437 31 C 8.923704 10.050474 10.126337 9.084724 7.825783 32 H 8.967065 9.530766 9.244717 8.346265 7.705383 33 H 8.978110 10.028426 10.214528 9.380143 8.252397 34 H 5.149009 6.027422 5.843903 4.703086 3.517491 35 H 6.802508 8.064229 8.377822 7.511467 6.139643 36 H 2.909787 4.235110 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286219 9.086846 8.704994 7.418144 6.423313 42 H 11.894916 12.899769 12.734089 11.525452 10.396536 43 H 10.990614 12.148198 12.253387 11.212083 9.951463 44 H 6.708039 7.877721 8.206502 7.445266 6.197445 45 H 5.310720 6.356147 6.568066 5.796475 4.630725 46 H 6.362610 7.338379 7.212617 6.061801 4.842089 47 H 6.749161 7.894672 8.044854 7.085366 5.784777 48 H 7.780642 8.868289 8.852741 7.736768 6.467225 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138017 5.136982 5.711882 6.258397 6.254015 33 H 3.394623 4.308566 4.738317 4.449545 3.558701 34 H 3.181728 3.591588 4.973238 5.854999 5.614894 35 H 2.709738 3.938252 4.876728 4.949921 4.039020 36 H 7.234982 8.256506 9.528798 9.938565 9.113647 37 H 8.326340 9.154234 10.513603 11.135864 10.472986 38 H 10.034453 10.646293 12.028683 12.830233 12.335268 39 H 8.100616 8.172250 9.469106 10.584157 10.535690 40 H 5.845245 6.097180 7.445385 8.444297 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668827 6.124739 5.451742 46 H 3.360047 3.611671 4.716551 5.485224 5.324342 47 H 3.995924 4.610998 5.522545 5.912968 5.448129 48 H 2.664143 3.038842 3.795240 4.214885 3.949858 31 32 33 34 35 31 C 0.000000 32 H 5.716703 0.000000 33 H 2.932540 4.152788 0.000000 34 H 4.416177 5.389066 5.246803 0.000000 35 H 2.804368 7.004373 4.399137 3.488492 0.000000 36 H 7.763774 9.349417 8.016258 5.250122 5.199814 37 H 9.098921 9.416156 9.050785 5.696619 6.828911 38 H 10.984141 10.352316 10.832839 7.057465 8.936649 39 H 9.376962 8.350226 9.752570 4.963616 8.038002 40 H 7.066945 7.169722 7.724431 2.690507 5.584987 41 H 3.358331 5.064343 5.007924 3.154418 4.414021 42 H 3.376739 6.941875 5.223323 6.904351 5.947248 43 H 2.129389 6.932659 3.785533 6.532424 4.530592 44 H 2.972103 5.153432 2.541027 3.533782 2.451125 45 H 4.130978 4.682550 3.704984 2.395651 3.255622 46 H 4.353297 7.438526 6.392385 2.552606 3.054035 47 H 4.500945 8.579554 6.691700 3.836883 2.508506 48 H 3.199562 7.594904 5.775298 3.652351 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263482 0.000000 38 H 4.686113 2.449297 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175727 8.844702 10.138042 7.347799 5.422107 42 H 10.993771 12.213864 13.900900 11.566155 9.465813 43 H 9.610528 11.099373 13.062745 11.485297 9.182110 44 H 5.522496 6.719707 8.685218 7.982760 5.776843 45 H 4.826569 5.503562 7.206808 6.318137 4.271902 46 H 5.799915 6.801973 8.358391 6.287455 3.971021 47 H 5.429644 6.936460 8.818263 7.500064 5.133450 48 H 6.718185 8.072324 9.856946 7.990572 5.625217 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246669 4.715723 0.000000 45 H 4.478368 7.181622 6.118492 1.767061 0.000000 46 H 3.371376 6.436879 6.187926 4.651677 4.332073 47 H 4.720075 6.816397 6.074735 4.766617 4.906492 48 H 3.315710 5.103965 4.705258 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632809144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234284265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000004 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3095 1485. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000037 0.000005811 0.000002251 2 9 0.000002914 0.000004341 0.000002034 3 9 -0.000002832 -0.000002477 -0.000001279 4 8 -0.000001088 -0.000001359 -0.000000602 5 7 0.000004904 -0.000001282 0.000000101 6 7 0.000004618 -0.000003717 -0.000000822 7 7 0.000007530 -0.000003072 -0.000000403 8 7 -0.000001510 0.000001275 0.000000367 9 7 -0.000003685 -0.000007513 -0.000003378 10 6 0.000006278 -0.000004902 -0.000001049 11 6 0.000006465 -0.000001029 0.000000361 12 6 0.000003295 0.000000638 0.000000645 13 6 0.000000187 0.000000798 0.000000310 14 6 -0.000001137 0.000003218 0.000001105 15 6 -0.000004120 0.000003407 0.000000824 16 6 -0.000000833 0.000003154 0.000001249 17 6 -0.000000201 0.000004101 0.000001572 18 6 -0.000001024 0.000001758 0.000000418 19 6 -0.000003096 -0.000006045 -0.000002572 20 6 -0.000001644 -0.000000214 -0.000000305 21 6 -0.000000866 0.000000009 -0.000000165 22 6 -0.000001482 -0.000001839 -0.000000838 23 6 -0.000002731 -0.000003987 -0.000001937 24 6 -0.000003462 -0.000004245 -0.000002179 25 6 -0.000003014 -0.000002350 -0.000001270 26 6 0.000000170 0.000000831 0.000000354 27 6 -0.000001300 -0.000000887 -0.000000514 28 6 -0.000001384 -0.000000770 -0.000000527 29 6 -0.000000103 0.000001007 0.000000416 30 6 0.000001353 0.000002758 0.000001223 31 6 0.000001451 0.000002657 0.000001153 32 1 0.000006693 -0.000006798 -0.000001824 33 1 0.000006920 0.000000917 0.000001125 34 1 -0.000001346 -0.000001213 -0.000000623 35 1 -0.000000118 0.000004822 0.000001853 36 1 0.000000118 0.000004945 0.000001957 37 1 0.000000185 0.000001618 0.000000657 38 1 -0.000000759 -0.000001700 -0.000000732 39 1 -0.000004479 -0.000005924 -0.000002815 40 1 -0.000003563 -0.000002557 -0.000001389 41 1 -0.000002341 -0.000002315 -0.000001175 42 1 -0.000000216 0.000001029 0.000000378 43 1 0.000002444 0.000004185 0.000001911 44 1 0.000004146 0.000002385 0.000001429 45 1 0.000003171 0.000000078 0.000000379 46 1 -0.000005143 0.000001793 0.000000082 47 1 -0.000005083 0.000005116 0.000001386 48 1 -0.000004321 0.000003545 0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007530 RMS 0.000002833 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 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= 4.68D-11 DEPred=-3.34D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.91146097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 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 0.000209 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.836416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902625 8.103303 6.707143 2 9 0 -1.697558 11.031062 3.033303 3 9 0 2.321382 9.169070 -0.073988 4 8 0 1.177219 8.315224 4.492737 5 7 0 1.079577 11.286799 4.980647 6 7 0 2.365576 11.070347 5.324615 7 7 0 2.158135 13.025396 4.211689 8 7 0 -0.480595 7.326327 6.511785 9 7 0 3.577263 4.015123 12.028392 10 6 0 2.968206 12.140251 4.843223 11 6 0 0.976828 12.448662 4.315861 12 6 0 0.046912 10.313866 5.240958 13 6 0 0.063457 9.133618 4.239666 14 6 0 -1.258228 8.319405 4.395992 15 6 0 -1.262750 7.089752 3.487173 16 6 0 -1.428024 7.895501 5.824431 17 6 0 -2.170545 7.374881 8.072383 18 6 0 -0.877246 7.027821 7.795493 19 6 0 2.820840 4.525204 11.312918 20 6 0 0.069068 6.385243 8.712450 21 6 0 -0.209539 6.270306 10.078507 22 6 0 0.686237 5.659428 10.933959 23 6 0 1.889851 5.153183 10.432452 24 6 0 2.181544 5.265135 9.070321 25 6 0 1.275833 5.875757 8.223196 26 6 0 0.192920 9.629568 2.812041 27 6 0 1.221438 9.171286 1.995204 28 6 0 1.317943 9.627568 0.693817 29 6 0 0.424515 10.533169 0.153483 30 6 0 -0.603804 11.000347 0.960226 31 6 0 -0.697591 10.542466 2.259104 32 1 0 4.028969 12.289558 4.958874 33 1 0 0.036867 12.824707 3.947739 34 1 0 0.991238 7.853631 5.328413 35 1 0 -2.085160 8.975308 4.125427 36 1 0 -2.727357 7.232294 8.982130 37 1 0 -1.127888 6.671753 10.482419 38 1 0 0.464229 5.577264 11.987848 39 1 0 3.110961 4.872871 8.683912 40 1 0 1.495133 5.957191 7.169195 41 1 0 1.937585 8.464208 2.381898 42 1 0 0.535071 10.864552 -0.868062 43 1 0 -1.328211 11.713660 0.596300 44 1 0 -0.907554 10.831579 5.209643 45 1 0 0.199236 9.921168 6.243409 46 1 0 -0.412447 6.452176 3.721743 47 1 0 -2.178374 6.518445 3.627684 48 1 0 -1.197891 7.387581 2.442202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646895 4.215456 4.784678 0.000000 5 N 5.382692 3.401474 5.619269 3.012946 0.000000 6 N 6.202312 4.664838 5.723786 3.113665 1.348688 7 N 7.487696 4.498036 5.767576 4.819429 2.185704 8 N 2.551095 5.225505 7.390480 2.793353 4.523700 9 N 9.328336 12.568164 13.213932 9.002064 10.430072 10 C 7.364632 5.125960 5.781459 4.238077 2.077062 11 C 6.296867 3.287383 5.642192 4.142071 1.342544 12 C 3.966870 2.903668 5.893423 2.414953 1.442483 13 C 3.993450 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066434 5.789323 2.437372 3.822640 15 C 3.752956 3.991113 5.463647 2.909707 5.033106 16 C 1.731130 4.206517 7.104321 2.955819 4.301271 17 C 1.711847 6.243693 9.474170 4.990555 5.951909 18 C 2.538372 6.275134 8.760417 4.097124 5.467303 19 C 8.171537 11.458365 12.307582 7.973745 9.425965 20 C 3.975418 7.547007 9.488104 4.770619 6.242814 21 C 4.688144 8.632144 10.857327 6.107832 7.267407 22 C 6.059574 9.846690 11.669027 6.984530 8.201460 23 C 6.748997 10.107738 11.256059 6.766577 8.246209 24 C 6.283994 9.205376 9.943775 5.591600 7.362079 25 C 4.971910 7.896405 8.987900 4.458368 6.311261 26 C 5.204201 2.363694 3.615463 2.349699 2.869743 27 C 6.352232 3.613441 2.343382 2.640544 3.661747 28 C 7.503111 4.066477 1.344111 4.021672 4.602910 29 C 7.741097 3.611711 2.347469 4.931022 4.929359 30 C 6.834069 2.344118 3.602760 4.781272 4.368021 31 C 5.531432 1.355745 4.055088 3.669419 3.334539 32 H 8.284213 6.171284 6.163035 4.913765 3.115271 33 H 6.208589 2.657364 5.895505 4.683253 2.125865 34 H 4.138285 4.753233 5.717132 0.972631 3.451867 35 H 2.844978 2.359893 6.090176 3.348694 4.011228 36 H 2.442323 7.132999 10.547708 6.047570 6.851542 37 H 4.410412 8.649707 11.382961 6.625014 7.512726 38 H 6.752957 10.705191 12.721556 8.011334 9.059708 39 H 7.106795 9.642331 9.786806 5.758046 7.679789 40 H 4.915238 7.283066 7.966339 3.581175 5.776430 41 H 6.501202 4.497481 2.583700 2.248554 3.931500 42 H 8.765044 4.498112 2.587686 5.970729 5.889157 43 H 7.270204 2.557605 4.499306 5.745326 5.020174 44 H 3.696797 2.323867 6.411453 3.345486 2.051427 45 H 3.625082 3.890305 6.706614 2.569116 2.057794 46 H 4.223722 4.805379 5.409520 2.567571 5.213881 47 H 3.538274 4.576919 6.401249 3.903427 5.931437 48 H 4.648451 3.724785 4.678697 3.272058 5.180199 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850541 6.688253 0.000000 9 N 9.807394 12.012484 7.606788 0.000000 10 C 1.318938 1.355924 6.152414 10.863485 0.000000 11 C 2.201354 1.318696 5.760597 11.720493 2.082982 12 C 2.440382 3.587346 3.289173 9.909934 3.468117 13 C 3.198091 4.419773 2.953781 9.960426 4.223942 14 C 4.643487 5.818234 2.463229 10.008114 5.715035 15 C 5.690877 6.889067 3.133052 10.287443 6.726619 16 C 4.972008 6.463536 1.301552 8.865628 6.189306 17 C 6.463984 8.097576 2.300816 7.744370 7.716410 18 C 5.741354 7.617617 1.376351 6.843714 7.045590 19 C 8.882901 11.095940 6.465032 1.159422 9.993378 20 C 6.221059 8.289311 2.455747 5.377766 7.516384 21 C 7.229875 9.255089 3.729632 4.819519 8.483072 22 C 7.972638 10.080322 4.867820 3.501363 9.181804 23 C 7.831292 10.037012 5.070818 2.586418 9.012294 24 C 6.911199 9.155791 4.228665 3.501534 8.108910 25 C 6.047568 8.245482 2.849231 4.820586 7.316572 26 C 3.620678 4.165661 4.409836 11.310035 4.258103 27 C 4.000058 4.543608 5.167233 11.523922 4.469582 28 C 4.962202 4.962518 6.509931 12.848216 5.123916 29 C 5.549495 5.068104 7.178515 13.908206 5.571960 30 C 5.279205 4.722409 6.658334 13.739685 5.397805 31 C 4.365662 4.258251 5.336284 12.502782 4.761161 32 H 2.094545 2.144705 6.883413 10.892584 1.077444 33 H 3.224353 2.147027 6.088865 12.467562 3.140560 34 H 3.498011 5.418106 1.960794 8.143180 4.745410 35 H 5.063229 5.866533 3.314886 10.914363 6.005714 36 H 7.351600 8.954617 3.340567 7.705720 8.582425 37 H 7.625933 9.512559 4.075952 5.620156 8.859062 38 H 8.842384 10.900121 5.825734 3.483232 10.019399 39 H 7.088665 9.347316 4.861775 3.484065 8.221075 40 H 5.504953 7.690639 2.492032 5.631934 6.768332 41 H 3.954077 4.919473 4.919181 10.748848 4.542421 42 H 6.460832 5.753908 8.246985 14.916036 6.337691 43 H 6.034474 5.190983 7.413509 14.629555 6.056198 44 H 3.283840 3.899640 3.763597 10.633578 4.107115 45 H 2.618745 4.195403 2.695811 8.930759 3.814715 46 H 5.622643 7.074968 2.924572 9.531916 6.711239 47 H 6.651832 7.841351 3.442843 10.486461 7.718129 48 H 5.879572 6.795510 4.132768 11.228116 6.760853 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439414 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866886 3.896907 2.549992 1.529058 0.000000 16 C 5.365666 2.892121 2.503784 1.499654 2.477765 17 C 7.054124 4.644536 4.772174 3.903883 4.682899 18 C 6.703055 4.263544 4.238303 3.656494 4.325976 19 C 10.730348 8.835835 8.880965 8.881364 9.192111 20 C 7.544473 5.242693 5.249705 4.912689 5.438161 21 C 8.531567 6.310153 6.508852 6.131031 6.725060 22 C 9.485640 7.381246 7.567789 7.321301 7.829368 23 C 9.564011 7.548555 7.584866 7.508277 7.869314 24 C 8.698235 6.686581 6.541154 6.558198 6.809107 25 C 7.652434 5.486420 5.286968 5.200036 5.508911 26 C 3.289875 2.527691 1.516852 2.516199 3.004238 27 C 4.023242 3.635921 2.525856 3.555028 3.567905 28 C 4.603709 4.771061 3.793516 4.696173 4.572015 29 C 4.615145 5.106181 4.334281 5.072599 5.081090 30 C 3.981997 4.383988 3.832054 4.406836 4.702385 31 C 3.266116 3.081882 2.546894 3.134103 3.707936 32 H 3.123195 4.454179 5.118838 6.635767 7.563477 33 H 1.077242 2.824330 3.702710 4.709134 5.898375 34 H 4.705292 2.636694 1.919509 2.479204 3.009009 35 H 4.634245 2.753521 2.157468 1.089601 2.153845 36 H 7.918683 5.584713 5.821911 4.936883 5.688580 37 H 8.707982 6.489842 6.815575 6.306849 7.009021 38 H 10.312044 8.254095 8.534788 8.253634 8.805200 39 H 9.001500 7.130691 6.869685 7.025288 7.144929 40 H 7.109807 4.979564 4.552091 4.566367 4.737710 41 H 4.532013 3.894882 2.722456 3.780312 3.654163 42 H 5.438531 6.153185 5.413634 6.115878 6.037330 43 H 4.437180 5.042146 4.676267 5.095442 5.453619 44 H 2.639071 1.086283 2.183298 2.663835 4.134530 45 H 3.272357 1.087347 2.157234 2.846541 4.213212 46 H 6.183924 4.175127 2.772159 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818466 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828069 7.187818 6.530105 10.533943 7.362839 28 C 6.071539 8.466840 7.874728 11.876789 8.739041 29 C 6.522948 8.911684 8.507783 12.898489 9.517750 30 C 5.829228 8.135199 7.910538 12.682030 9.047039 31 C 4.500167 6.782138 6.560229 11.426213 7.714657 32 H 7.059441 8.501880 7.733255 10.105377 8.039346 33 H 5.474025 7.182336 7.017457 11.440197 8.010631 34 H 2.469942 4.213721 3.203073 7.088030 3.802403 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718418 2.721981 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619403 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847864 7.102463 6.268452 9.800970 6.920213 42 H 7.580137 9.971446 9.579788 13.920788 10.586198 43 H 6.474694 8.684835 8.601677 13.554867 9.808992 44 H 3.044570 4.662530 4.599578 9.535263 5.743984 45 H 2.631890 3.929959 3.455319 7.854244 4.314611 46 H 2.745156 4.782298 4.140392 8.473093 5.014330 47 H 2.699075 4.526467 4.395797 9.382323 5.560899 48 H 3.427887 5.713594 5.374938 10.150517 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999348 7.884731 6.674159 27 C 8.706502 9.618781 9.369050 8.138619 7.046372 28 C 10.083493 11.000260 10.732578 9.483800 8.412455 29 C 10.820358 11.833872 11.693959 10.504730 9.356094 30 C 10.279678 11.387053 11.407485 10.316223 9.085438 31 C 8.923710 10.050480 10.126344 9.084730 7.825788 32 H 8.966994 9.530694 9.244660 8.346227 7.705349 33 H 8.978152 10.028469 10.214565 9.380172 8.252422 34 H 5.148998 6.027413 5.843898 4.703086 3.517492 35 H 6.802511 8.064231 8.377823 7.511466 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286202 9.086827 8.704975 7.418126 6.423298 42 H 11.894912 12.899763 12.734080 11.525442 10.396527 43 H 10.990623 12.148207 12.253395 11.212087 9.951467 44 H 6.708075 7.877761 8.206545 7.445311 6.197487 45 H 5.310731 6.356167 6.568100 5.796518 4.630763 46 H 6.362602 7.338367 7.212599 6.061778 4.842068 47 H 6.749149 7.894655 8.044829 7.085336 5.784750 48 H 7.780636 8.868280 8.852727 7.736751 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138065 5.137042 5.711967 6.258497 6.254105 33 H 3.394565 4.308490 4.738234 4.449472 3.558649 34 H 3.181728 3.591586 4.973235 5.854998 5.614894 35 H 2.709740 3.938255 4.876731 4.949924 4.039022 36 H 7.234981 8.256501 9.528795 9.938566 9.113652 37 H 8.326338 9.154224 10.513594 11.135862 10.472991 38 H 10.034452 10.646281 12.028671 12.830229 12.335273 39 H 8.100617 8.172239 9.469091 10.584148 10.535690 40 H 5.845246 6.097172 7.445374 8.444289 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197833 5.176405 5.237196 4.263601 45 H 3.443742 4.433336 5.668834 6.124745 5.451745 46 H 3.360037 3.611658 4.716535 5.485206 5.324326 47 H 3.995922 4.610995 5.522540 5.912961 5.448123 48 H 2.664140 3.038842 3.795236 4.214874 3.949844 31 32 33 34 35 31 C 0.000000 32 H 5.716770 0.000000 33 H 2.932497 4.152789 0.000000 34 H 4.416178 5.389046 5.246778 0.000000 35 H 2.804370 7.004389 4.399141 3.488489 0.000000 36 H 7.763779 9.349356 8.016303 5.250110 5.199815 37 H 9.098927 9.416075 9.050831 5.696605 6.828915 38 H 10.984148 10.352234 10.832886 7.057454 8.936652 39 H 9.376968 8.350203 9.752593 4.963621 8.038000 40 H 7.066949 7.169709 7.724448 2.690516 5.584984 41 H 3.358331 5.064385 5.007847 3.154414 4.414023 42 H 3.376739 6.941985 5.223251 6.904349 5.947251 43 H 2.129389 6.932755 3.785499 6.532424 4.530595 44 H 2.972095 5.153430 2.541041 3.533792 2.451127 45 H 4.130980 4.682538 3.704997 2.395661 3.255605 46 H 4.353285 7.438528 6.392348 2.552606 3.054035 47 H 4.500941 8.579564 6.691686 3.836879 2.508508 48 H 3.199551 7.594938 5.775258 3.652355 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175718 8.844685 10.138023 7.347782 5.422095 42 H 10.993772 12.213862 13.900894 11.566143 9.465802 43 H 9.610536 11.099383 13.062755 11.485300 9.182111 44 H 5.522517 6.719737 8.685256 7.982807 5.776885 45 H 4.826549 5.503559 7.206823 6.318188 4.271948 46 H 5.799920 6.801972 8.358381 6.287426 3.970995 47 H 5.429647 6.936456 8.818250 7.500029 5.133416 48 H 6.718187 8.072323 9.856939 7.990551 5.625198 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246660 4.715714 0.000000 45 H 4.478377 7.181628 6.118494 1.767061 0.000000 46 H 3.371366 6.436860 6.187911 4.651683 4.332074 47 H 4.720074 6.816389 6.074728 4.766624 4.906482 48 H 3.315716 5.103953 4.705242 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704149 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6627475269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228950540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000021 0.000008 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1006. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2086 326. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000152 0.000005774 0.000002242 2 9 0.000002934 0.000004362 0.000002029 3 9 -0.000002776 -0.000002497 -0.000001335 4 8 -0.000001129 -0.000001336 -0.000000673 5 7 0.000004841 -0.000001298 0.000000057 6 7 0.000004759 -0.000003807 -0.000001011 7 7 0.000007476 -0.000003160 -0.000000215 8 7 -0.000001550 0.000001320 0.000000323 9 7 -0.000003710 -0.000007487 -0.000003392 10 6 0.000006343 -0.000004788 -0.000001128 11 6 0.000006517 -0.000000838 0.000000421 12 6 0.000003071 0.000000467 0.000000561 13 6 0.000000392 0.000000763 0.000000343 14 6 -0.000001199 0.000003234 0.000001155 15 6 -0.000004123 0.000003460 0.000000888 16 6 -0.000000898 0.000003176 0.000001075 17 6 -0.000000287 0.000004071 0.000001537 18 6 -0.000001125 0.000001760 0.000000607 19 6 -0.000003175 -0.000006002 -0.000002638 20 6 -0.000001636 -0.000000229 -0.000000251 21 6 -0.000000852 -0.000000030 -0.000000095 22 6 -0.000001364 -0.000001869 -0.000000927 23 6 -0.000002753 -0.000003978 -0.000001910 24 6 -0.000003486 -0.000004257 -0.000002052 25 6 -0.000002887 -0.000002393 -0.000001268 26 6 0.000000121 0.000000903 0.000000371 27 6 -0.000001250 -0.000000912 -0.000000527 28 6 -0.000001454 -0.000000772 -0.000000361 29 6 -0.000000070 0.000001023 0.000000323 30 6 0.000001421 0.000002743 0.000001204 31 6 0.000001423 0.000002657 0.000001245 32 1 0.000006675 -0.000006783 -0.000001873 33 1 0.000006950 0.000000871 0.000001205 34 1 -0.000001335 -0.000001185 -0.000000626 35 1 -0.000000154 0.000004834 0.000001859 36 1 0.000000163 0.000004957 0.000001935 37 1 0.000000178 0.000001619 0.000000659 38 1 -0.000000773 -0.000001698 -0.000000739 39 1 -0.000004481 -0.000005907 -0.000002828 40 1 -0.000003549 -0.000002554 -0.000001408 41 1 -0.000002362 -0.000002301 -0.000001191 42 1 -0.000000222 0.000001033 0.000000386 43 1 0.000002423 0.000004198 0.000001929 44 1 0.000004079 0.000002358 0.000001378 45 1 0.000003207 0.000000104 0.000000426 46 1 -0.000005134 0.000001776 0.000000081 47 1 -0.000005076 0.000005090 0.000001362 48 1 -0.000004316 0.000003528 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007487 RMS 0.000002833 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 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= 8.46D-11 DEPred=-1.84D-11 R=-4.61D+00 Trust test=-4.61D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.85935500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 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-0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.323805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902632 8.103279 6.707129 2 9 0 -1.697538 11.031073 3.033330 3 9 0 2.321372 9.169084 -0.074002 4 8 0 1.177220 8.315191 4.492719 5 7 0 1.079590 11.286780 4.980639 6 7 0 2.365606 11.070314 5.324534 7 7 0 2.158111 13.025408 4.211697 8 7 0 -0.480596 7.326320 6.511783 9 7 0 3.577259 4.015165 12.028423 10 6 0 2.968213 12.140237 4.843153 11 6 0 0.976808 12.448670 4.315904 12 6 0 0.046936 10.313839 5.240965 13 6 0 0.063465 9.133600 4.239661 14 6 0 -1.258227 8.319398 4.395987 15 6 0 -1.262761 7.089749 3.487162 16 6 0 -1.428025 7.895489 5.824424 17 6 0 -2.170555 7.374860 8.072372 18 6 0 -0.877251 7.027809 7.795488 19 6 0 2.820836 4.525236 11.312943 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209554 6.270300 10.078507 22 6 0 0.686222 5.659433 10.933966 23 6 0 1.889846 5.153203 10.432469 24 6 0 2.181549 5.265159 9.070341 25 6 0 1.275838 5.875770 8.223207 26 6 0 0.192926 9.629564 2.812041 27 6 0 1.221436 9.171283 1.995195 28 6 0 1.317940 9.627581 0.693813 29 6 0 0.424519 10.533197 0.153494 30 6 0 -0.603792 11.000375 0.960248 31 6 0 -0.697579 10.542478 2.259121 32 1 0 4.028982 12.289539 4.958756 33 1 0 0.036830 12.824731 3.947844 34 1 0 0.991242 7.853602 5.328397 35 1 0 -2.085154 8.975308 4.125427 36 1 0 -2.727370 7.232270 8.982116 37 1 0 -1.127912 6.671736 10.482411 38 1 0 0.464206 5.577266 11.987853 39 1 0 3.110975 4.872907 8.683939 40 1 0 1.495146 5.957207 7.169209 41 1 0 1.937578 8.464194 2.381877 42 1 0 0.535074 10.864593 -0.868047 43 1 0 -1.328194 11.713700 0.596335 44 1 0 -0.907532 10.831548 5.209673 45 1 0 0.199282 9.921132 6.243409 46 1 0 -0.412466 6.452161 3.721730 47 1 0 -2.178392 6.518452 3.627668 48 1 0 -1.197896 7.387582 2.442193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849848 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646904 4.215455 4.784680 0.000000 5 N 5.382708 3.401446 5.619258 3.012962 0.000000 6 N 6.202354 4.664793 5.723707 3.113660 1.348688 7 N 7.487700 4.497993 5.767591 4.819466 2.185704 8 N 2.551095 5.225493 7.390491 2.793356 4.523697 9 N 9.328335 12.568140 13.213963 9.002069 10.430053 10 C 7.364662 5.125908 5.781399 4.238093 2.077062 11 C 6.296859 3.287355 5.642235 4.142110 1.342544 12 C 3.966884 2.903664 5.893420 2.414955 1.442483 13 C 3.993456 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789326 2.437371 3.822638 15 C 3.752946 3.991119 5.463656 2.909701 5.033106 16 C 1.731130 4.206511 7.104326 2.955823 4.301275 17 C 1.711847 6.243683 9.474178 4.990564 5.951921 18 C 2.538372 6.275120 8.760429 4.097131 5.467306 19 C 8.171536 11.458342 12.307612 7.973750 9.425948 20 C 3.975418 7.546990 9.488122 4.770625 6.242810 21 C 4.688142 8.632124 10.857346 6.107843 7.267408 22 C 6.059573 9.846668 11.669050 6.984540 8.201456 23 C 6.748997 10.107717 11.256085 6.766582 8.246195 24 C 6.283996 9.205356 9.943802 5.591600 7.362059 25 C 4.971912 7.896388 8.987922 4.458368 6.311244 26 C 5.204203 2.363694 3.615463 2.349700 2.869731 27 C 6.352235 3.613441 2.343382 2.640545 3.661738 28 C 7.503112 4.066477 1.344111 4.021673 4.602894 29 C 7.741096 3.611712 2.347469 4.931022 4.929334 30 C 6.834067 2.344119 3.602760 4.781272 4.367991 31 C 5.531430 1.355745 4.055088 3.669419 3.334512 32 H 8.284253 6.171226 6.162940 4.913774 3.115271 33 H 6.208558 2.657362 5.895603 4.683303 2.125866 34 H 4.138297 4.753230 5.717137 0.972631 3.451877 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132987 10.547716 6.047580 6.851556 37 H 4.410409 8.649688 11.382977 6.625027 7.512736 38 H 6.752954 10.705168 12.721579 8.011345 9.059708 39 H 7.106797 9.642312 9.786835 5.758043 7.679761 40 H 4.915242 7.283052 7.966361 3.581168 5.776407 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765042 4.498112 2.587686 5.970729 5.889131 43 H 7.270199 2.557605 4.499306 5.745327 5.020140 44 H 3.696789 2.323873 6.411461 3.345484 2.051426 45 H 3.625120 3.890308 6.706604 2.569110 2.057797 46 H 4.223710 4.805386 5.409540 2.567568 5.213887 47 H 3.538260 4.576922 6.401256 3.903424 5.931436 48 H 4.648443 3.724797 4.678700 3.272047 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850559 6.688256 0.000000 9 N 9.807414 12.012480 7.606790 0.000000 10 C 1.318938 1.355924 6.152431 10.863509 0.000000 11 C 2.201354 1.318696 5.760589 11.720465 2.082982 12 C 2.440383 3.587347 3.289155 9.909897 3.468117 13 C 3.198071 4.419783 2.953777 9.960418 4.223934 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690859 6.889075 3.133062 10.287468 6.726610 16 C 4.972026 6.463538 1.301552 8.865629 6.189320 17 C 6.464035 8.097582 2.300816 7.744369 7.716449 18 C 5.741392 7.617622 1.376351 6.843714 7.045622 19 C 8.882923 11.095937 6.465034 1.159422 9.993404 20 C 6.221094 8.289314 2.455748 5.377766 7.516416 21 C 7.229927 9.255094 3.729633 4.819519 8.483117 22 C 7.972685 10.080325 4.867821 3.501363 9.181846 23 C 7.831319 10.037011 5.070820 2.586418 9.012323 24 C 6.911207 9.155787 4.228667 3.501534 8.108924 25 C 6.047577 8.245480 2.849234 4.820586 7.316587 26 C 3.620624 4.165662 4.409836 11.310034 4.258064 27 C 3.999993 4.543624 5.167240 11.523937 4.469540 28 C 4.962122 4.962521 6.509939 12.848234 5.123853 29 C 5.549411 5.068082 7.178519 13.908215 5.571881 30 C 5.279129 4.722370 6.658333 13.739681 5.397727 31 C 4.365600 4.258222 5.336280 12.502772 4.761101 32 H 2.094546 2.144705 6.883439 10.892636 1.077444 33 H 3.224353 2.147026 6.088845 12.467512 3.140560 34 H 3.498018 5.418134 1.960800 8.143183 4.745431 35 H 5.063218 5.866519 3.314885 10.914362 6.005699 36 H 7.351659 8.954622 3.340567 7.705718 8.582471 37 H 7.625999 9.512568 4.075952 5.620156 8.859118 38 H 8.842439 10.900125 5.825735 3.483232 10.019449 39 H 7.088655 9.347308 4.861777 3.484066 8.221077 40 H 5.504942 7.690635 2.492035 5.631934 6.768332 41 H 3.954024 4.919507 4.919192 10.748873 4.542398 42 H 6.460745 5.753882 8.246990 14.916048 6.337605 43 H 6.034399 5.190929 7.413505 14.629544 6.056114 44 H 3.283845 3.899634 3.763561 10.633521 4.107116 45 H 2.618762 4.195401 2.695795 8.930709 3.814724 46 H 5.622632 7.074991 2.924583 9.531946 6.711243 47 H 6.651821 7.841353 3.442859 10.486498 7.718122 48 H 5.879537 6.795514 4.132775 11.228139 6.760829 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439433 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866901 3.896907 2.549992 1.529058 0.000000 16 C 5.365661 2.892119 2.503784 1.499654 2.477765 17 C 7.054111 4.644537 4.772178 3.903883 4.682897 18 C 6.703042 4.263531 4.238302 3.656494 4.325982 19 C 10.730321 8.835800 8.880958 8.881368 9.192134 20 C 7.544455 5.242670 5.249701 4.912691 5.438174 21 C 8.531547 6.310135 6.508851 6.131032 6.725070 22 C 9.485617 7.381223 7.567786 7.321303 7.829382 23 C 9.563987 7.548523 7.584860 7.508280 7.869335 24 C 8.698213 6.686544 6.541145 6.558203 6.809132 25 C 7.652415 5.486386 5.286960 5.200041 5.508934 26 C 3.289899 2.527689 1.516852 2.516200 3.004243 27 C 4.023283 3.635919 2.525856 3.555030 3.567911 28 C 4.603744 4.771057 3.793516 4.696176 4.572024 29 C 4.615162 5.106177 4.334281 5.072601 5.081102 30 C 3.981995 4.383984 3.832053 4.406838 4.702396 31 C 3.266114 3.081878 2.546893 3.134104 3.707945 32 H 3.123195 4.454180 5.118825 6.635759 7.563461 33 H 1.077242 2.824330 3.702744 4.709143 5.898405 34 H 4.705317 2.636688 1.919508 2.479207 3.009011 35 H 4.634236 2.753525 2.157469 1.089601 2.153845 36 H 7.918668 5.584716 5.821915 4.936883 5.688577 37 H 8.707963 6.489834 6.815576 6.306848 7.009024 38 H 10.312020 8.254074 8.534786 8.253635 8.805212 39 H 9.001477 7.130648 6.869674 7.025294 7.144959 40 H 7.109790 4.979526 4.552080 4.566374 4.737739 41 H 4.532063 3.894881 2.722456 3.780314 3.654166 42 H 5.438546 6.153180 5.413634 6.115880 6.037343 43 H 4.437163 5.042141 4.676266 5.095443 5.453631 44 H 2.639062 1.086283 2.183297 2.663826 4.134524 45 H 3.272349 1.087347 2.157234 2.846551 4.213217 46 H 6.183951 4.175126 2.772161 2.157894 1.088367 47 H 6.752515 4.686126 3.498494 2.163429 1.088348 48 H 5.818484 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191995 5.722687 10.257943 6.734673 27 C 4.828073 7.187824 6.530113 10.533958 7.362849 28 C 6.071543 8.466845 7.874735 11.876807 8.739052 29 C 6.522949 8.911684 8.507786 12.898497 9.517754 30 C 5.829227 8.135195 7.910535 12.682026 9.047036 31 C 4.500165 6.782134 6.560224 11.426204 7.714651 32 H 7.059460 8.501936 7.733302 10.105430 8.039398 33 H 5.474010 7.182295 7.017422 11.440148 8.010590 34 H 2.469949 4.213733 3.203082 7.088033 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825400 2.718415 2.721980 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032717 2.677066 4.580232 2.144417 41 H 4.847870 7.102474 6.268465 9.800993 6.920229 42 H 7.580138 9.971446 9.579791 13.920799 10.586204 43 H 6.474691 8.684828 8.601670 13.554857 9.808984 44 H 3.044548 4.662505 4.599541 9.535208 5.743939 45 H 2.631902 3.929978 3.455313 7.854197 4.314586 46 H 2.745155 4.782293 4.140398 8.473121 5.014344 47 H 2.699077 4.526466 4.395809 9.382358 5.560920 48 H 3.427888 5.713592 5.374943 10.150538 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999348 7.884730 6.674158 27 C 8.706513 9.618793 9.369063 8.138631 7.046383 28 C 10.083503 11.000273 10.732593 9.483816 8.412469 29 C 10.820361 11.833877 11.693966 10.504739 9.356102 30 C 10.279672 11.387047 11.407481 10.316222 9.085437 31 C 8.923702 10.050471 10.126335 9.084723 7.825782 32 H 8.967066 9.530765 9.244713 8.346260 7.705380 33 H 8.978101 10.028415 10.214518 9.380135 8.252390 34 H 5.149009 6.027422 5.843902 4.703085 3.517491 35 H 6.802507 8.064228 8.377822 7.511467 6.139643 36 H 2.909786 4.235109 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286221 9.086848 8.704997 7.418147 6.423316 42 H 11.894916 12.899769 12.734090 11.525454 10.396537 43 H 10.990612 12.148196 12.253385 11.212081 9.951463 44 H 6.708032 7.877713 8.206493 7.445258 6.197437 45 H 5.310715 6.356140 6.568057 5.796466 4.630716 46 H 6.362614 7.338384 7.212624 6.061808 4.842096 47 H 6.749165 7.894677 8.044861 7.085374 5.784785 48 H 7.780644 8.868292 8.852746 7.736774 6.467230 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138012 5.136977 5.711874 6.258388 6.254007 33 H 3.394628 4.308574 4.738325 4.449552 3.558707 34 H 3.181729 3.591589 4.973239 5.855000 5.614894 35 H 2.709738 3.938253 4.876728 4.949922 4.039020 36 H 7.234982 8.256507 9.528799 9.938566 9.113647 37 H 8.326340 9.154235 10.513603 11.135863 10.472984 38 H 10.034452 10.646294 12.028684 12.830233 12.335266 39 H 8.100616 8.172252 9.469108 10.584159 10.535690 40 H 5.845245 6.097182 7.445388 8.444299 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197840 5.176413 5.237205 4.263611 45 H 3.443739 4.433329 5.668826 6.124738 5.451741 46 H 3.360048 3.611673 4.716553 5.485226 5.324344 47 H 3.995925 4.610999 5.522547 5.912970 5.448131 48 H 2.664143 3.038843 3.795242 4.214887 3.949860 31 32 33 34 35 31 C 0.000000 32 H 5.716697 0.000000 33 H 2.932544 4.152789 0.000000 34 H 4.416178 5.389066 5.246804 0.000000 35 H 2.804369 7.004372 4.399137 3.488492 0.000000 36 H 7.763774 9.349421 8.016253 5.250123 5.199813 37 H 9.098919 9.416158 9.050776 5.696620 6.828910 38 H 10.984138 10.352316 10.832827 7.057466 8.936648 39 H 9.376961 8.350219 9.752562 4.963615 8.038003 40 H 7.066945 7.169718 7.724426 2.690506 5.584989 41 H 3.358331 5.064340 5.007932 3.154419 4.414021 42 H 3.376739 6.941865 5.223331 6.904352 5.947249 43 H 2.129389 6.932651 3.785537 6.532424 4.530593 44 H 2.972104 5.153433 2.541026 3.533780 2.451124 45 H 4.130978 4.682551 3.704983 2.395648 3.255623 46 H 4.353298 7.438526 6.392389 2.552608 3.054035 47 H 4.500946 8.579553 6.691702 3.836885 2.508506 48 H 3.199563 7.594901 5.775303 3.652352 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263482 0.000000 38 H 4.686112 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175729 8.844704 10.138045 7.347802 5.422110 42 H 10.993772 12.213863 13.900899 11.566157 9.465815 43 H 9.610528 11.099371 13.062741 11.485296 9.182110 44 H 5.522493 6.719700 8.685209 7.982752 5.776837 45 H 4.826571 5.503558 7.206802 6.318126 4.271893 46 H 5.799915 6.801976 8.358396 6.287463 3.971029 47 H 5.429644 6.936462 8.818268 7.500073 5.133458 48 H 6.718185 8.072325 9.856949 7.990579 5.625223 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657838 6.246670 4.715723 0.000000 45 H 4.478368 7.181621 6.118491 1.767061 0.000000 46 H 3.371378 6.436881 6.187928 4.651676 4.332073 47 H 4.720076 6.816399 6.074737 4.766616 4.906493 48 H 3.315710 5.103967 4.705260 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633642873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235117991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000028 -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2681 2541. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000106 0.000005766 0.000002295 2 9 0.000002936 0.000004308 0.000002037 3 9 -0.000002831 -0.000002483 -0.000001265 4 8 -0.000001035 -0.000001412 -0.000000701 5 7 0.000004667 -0.000001455 0.000000133 6 7 0.000004538 -0.000003679 -0.000000821 7 7 0.000007775 -0.000003176 -0.000000383 8 7 -0.000001387 0.000001272 0.000000292 9 7 -0.000003628 -0.000007570 -0.000003330 10 6 0.000006278 -0.000004603 -0.000001187 11 6 0.000006532 -0.000001052 0.000000428 12 6 0.000003262 0.000000727 0.000000633 13 6 0.000000110 0.000000851 0.000000381 14 6 -0.000001120 0.000003168 0.000001045 15 6 -0.000004101 0.000003400 0.000000789 16 6 -0.000000903 0.000003296 0.000001178 17 6 -0.000000228 0.000004152 0.000001598 18 6 -0.000001141 0.000001742 0.000000531 19 6 -0.000003262 -0.000005912 -0.000002725 20 6 -0.000001626 -0.000000238 -0.000000319 21 6 -0.000000862 0.000000006 -0.000000108 22 6 -0.000001406 -0.000001884 -0.000000840 23 6 -0.000002680 -0.000004030 -0.000001858 24 6 -0.000003448 -0.000004261 -0.000002091 25 6 -0.000003019 -0.000002353 -0.000001271 26 6 0.000000118 0.000000815 0.000000352 27 6 -0.000001347 -0.000000868 -0.000000482 28 6 -0.000001378 -0.000000744 -0.000000600 29 6 -0.000000108 0.000000981 0.000000455 30 6 0.000001341 0.000002746 0.000001264 31 6 0.000001493 0.000002623 0.000001156 32 1 0.000006648 -0.000006832 -0.000001821 33 1 0.000006904 0.000000924 0.000001130 34 1 -0.000001374 -0.000001213 -0.000000619 35 1 -0.000000088 0.000004816 0.000001858 36 1 0.000000128 0.000004931 0.000001915 37 1 0.000000184 0.000001615 0.000000641 38 1 -0.000000765 -0.000001694 -0.000000771 39 1 -0.000004492 -0.000005919 -0.000002822 40 1 -0.000003567 -0.000002549 -0.000001428 41 1 -0.000002314 -0.000002343 -0.000001150 42 1 -0.000000210 0.000001029 0.000000376 43 1 0.000002443 0.000004190 0.000001907 44 1 0.000004236 0.000002401 0.000001454 45 1 0.000003159 0.000000052 0.000000395 46 1 -0.000005138 0.000001791 0.000000082 47 1 -0.000005086 0.000005125 0.000001394 48 1 -0.000004317 0.000003545 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007775 RMS 0.000002834 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 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= -9.23D-11 DEPred=-2.32D-11 R= 3.97D+00 Trust test= 3.97D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.64841988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 -0.00000 0.00000 0.00001 0.00001 -0.85037 D7 -2.93370 0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 D12 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 0.00000 0.00000 0.08215 D14 -1.34686 -0.00000 0.00000 -0.00004 -0.00004 -1.34690 D15 2.79772 -0.00000 0.00000 -0.00004 -0.00004 2.79768 D16 0.75078 -0.00000 0.00000 -0.00004 -0.00004 0.75074 D17 1.70849 -0.00000 0.00000 -0.00004 -0.00004 1.70845 D18 -0.43011 -0.00000 0.00000 -0.00005 -0.00005 -0.43016 D19 -2.47705 -0.00000 0.00000 -0.00005 -0.00005 -2.47710 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D26 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13866 0.00000 0.00000 0.00000 0.00000 -3.13866 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 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3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.448850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902625 8.103304 6.707144 2 9 0 -1.697559 11.031062 3.033302 3 9 0 2.321382 9.169069 -0.073987 4 8 0 1.177220 8.315226 4.492738 5 7 0 1.079576 11.286800 4.980646 6 7 0 2.365575 11.070349 5.324615 7 7 0 2.158136 13.025397 4.211687 8 7 0 -0.480595 7.326328 6.511786 9 7 0 3.577261 4.015118 12.028390 10 6 0 2.968206 12.140253 4.843222 11 6 0 0.976828 12.448663 4.315859 12 6 0 0.046911 10.313868 5.240958 13 6 0 0.063457 9.133620 4.239666 14 6 0 -1.258228 8.319406 4.395993 15 6 0 -1.262749 7.089753 3.487175 16 6 0 -1.428024 7.895502 5.824432 17 6 0 -2.170545 7.374882 8.072384 18 6 0 -0.877245 7.027821 7.795494 19 6 0 2.820839 4.525201 11.312917 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209540 6.270303 10.078507 22 6 0 0.686236 5.659424 10.933959 23 6 0 1.889851 5.153181 10.432452 24 6 0 2.181544 5.265135 9.070321 25 6 0 1.275834 5.875758 8.223196 26 6 0 0.192920 9.629568 2.812041 27 6 0 1.221438 9.171286 1.995204 28 6 0 1.317943 9.627566 0.693817 29 6 0 0.424515 10.533167 0.153482 30 6 0 -0.603804 11.000345 0.960225 31 6 0 -0.697592 10.542465 2.259104 32 1 0 4.028969 12.289560 4.958873 33 1 0 0.036867 12.824708 3.947736 34 1 0 0.991238 7.853633 5.328414 35 1 0 -2.085160 8.975308 4.125428 36 1 0 -2.727357 7.232295 8.982131 37 1 0 -1.127890 6.671748 10.482419 38 1 0 0.464227 5.577258 11.987847 39 1 0 3.110962 4.872873 8.683912 40 1 0 1.495134 5.957195 7.169196 41 1 0 1.937585 8.464209 2.381899 42 1 0 0.535071 10.864549 -0.868063 43 1 0 -1.328212 11.713658 0.596298 44 1 0 -0.907554 10.831581 5.209642 45 1 0 0.199235 9.921171 6.243409 46 1 0 -0.412445 6.452177 3.721744 47 1 0 -2.178373 6.518445 3.627685 48 1 0 -1.197890 7.387581 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646895 4.215456 4.784678 0.000000 5 N 5.382692 3.401474 5.619269 3.012946 0.000000 6 N 6.202312 4.664838 5.723786 3.113665 1.348688 7 N 7.487696 4.498037 5.767575 4.819429 2.185705 8 N 2.551095 5.225505 7.390479 2.793353 4.523700 9 N 9.328336 12.568166 13.213931 9.002065 10.430076 10 C 7.364632 5.125960 5.781458 4.238077 2.077062 11 C 6.296868 3.287383 5.642191 4.142070 1.342544 12 C 3.966870 2.903667 5.893423 2.414954 1.442483 13 C 3.993450 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752957 3.991112 5.463646 2.909706 5.033106 16 C 1.731130 4.206517 7.104320 2.955819 4.301271 17 C 1.711847 6.243694 9.474169 4.990555 5.951910 18 C 2.538372 6.275135 8.760416 4.097125 5.467305 19 C 8.171537 11.458367 12.307581 7.973745 9.425969 20 C 3.975418 7.547008 9.488103 4.770619 6.242817 21 C 4.688144 8.632146 10.857327 6.107833 7.267411 22 C 6.059574 9.846693 11.669027 6.984531 8.201465 23 C 6.748997 10.107740 11.256058 6.766577 8.246213 24 C 6.283994 9.205376 9.943774 5.591600 7.362081 25 C 4.971910 7.896405 8.987898 4.458368 6.311262 26 C 5.204201 2.363694 3.615463 2.349699 2.869743 27 C 6.352232 3.613441 2.343382 2.640543 3.661746 28 C 7.503110 4.066477 1.344111 4.021672 4.602909 29 C 7.741097 3.611711 2.347469 4.931021 4.929359 30 C 6.834069 2.344118 3.602760 4.781272 4.368021 31 C 5.531432 1.355745 4.055088 3.669419 3.334539 32 H 8.284212 6.171285 6.163035 4.913765 3.115271 33 H 6.208591 2.657365 5.895503 4.683253 2.125865 34 H 4.138285 4.753232 5.717132 0.972631 3.451867 35 H 2.844978 2.359893 6.090176 3.348694 4.011228 36 H 2.442323 7.132999 10.547708 6.047570 6.851543 37 H 4.410412 8.649710 11.382961 6.625015 7.512731 38 H 6.752957 10.705194 12.721556 8.011335 9.059714 39 H 7.106795 9.642331 9.786804 5.758046 7.679790 40 H 4.915238 7.283065 7.966337 3.581174 5.776429 41 H 6.501202 4.497481 2.583701 2.248553 3.931499 42 H 8.765043 4.498112 2.587686 5.970728 5.889158 43 H 7.270204 2.557605 4.499306 5.745326 5.020175 44 H 3.696798 2.323866 6.411452 3.345486 2.051427 45 H 3.625082 3.890305 6.706614 2.569117 2.057794 46 H 4.223722 4.805378 5.409519 2.567571 5.213880 47 H 3.538274 4.576919 6.401249 3.903427 5.931437 48 H 4.648451 3.724784 4.678696 3.272058 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850541 6.688254 0.000000 9 N 9.807398 12.012489 7.606788 0.000000 10 C 1.318938 1.355924 6.152414 10.863489 0.000000 11 C 2.201353 1.318697 5.760598 11.720498 2.082982 12 C 2.440382 3.587346 3.289174 9.909937 3.468117 13 C 3.198091 4.419772 2.953781 9.960427 4.223942 14 C 4.643487 5.818235 2.463229 10.008114 5.715035 15 C 5.690876 6.889067 3.133051 10.287441 6.726618 16 C 4.972008 6.463536 1.301552 8.865628 6.189306 17 C 6.463984 8.097578 2.300816 7.744370 7.716411 18 C 5.741355 7.617619 1.376351 6.843714 7.045591 19 C 8.882905 11.095944 6.465032 1.159422 9.993382 20 C 6.221061 8.289314 2.455747 5.377766 7.516387 21 C 7.229879 9.255094 3.729633 4.819519 8.483077 22 C 7.972643 10.080327 4.867821 3.501363 9.181809 23 C 7.831296 10.037015 5.070819 2.586418 9.012298 24 C 6.911200 9.155793 4.228665 3.501534 8.108911 25 C 6.047568 8.245483 2.849231 4.820586 7.316573 26 C 3.620678 4.165661 4.409836 11.310036 4.258103 27 C 4.000058 4.543607 5.167233 11.523922 4.469582 28 C 4.962202 4.962518 6.509931 12.848215 5.123916 29 C 5.549495 5.068104 7.178514 13.908206 5.571961 30 C 5.279206 4.722409 6.658334 13.739686 5.397806 31 C 4.365663 4.258251 5.336284 12.502783 4.761161 32 H 2.094545 2.144705 6.883413 10.892589 1.077444 33 H 3.224353 2.147027 6.088867 12.467567 3.140560 34 H 3.498011 5.418106 1.960794 8.143181 4.745410 35 H 5.063230 5.866534 3.314886 10.914363 6.005715 36 H 7.351601 8.954619 3.340567 7.705721 8.582427 37 H 7.625938 9.512565 4.075953 5.620156 8.859068 38 H 8.842389 10.900128 5.825734 3.483232 10.019406 39 H 7.088666 9.347316 4.861775 3.484065 8.221076 40 H 5.504952 7.690638 2.492031 5.631934 6.768331 41 H 3.954076 4.919472 4.919180 10.748847 4.542421 42 H 6.460833 5.753908 8.246985 14.916036 6.337692 43 H 6.034475 5.190983 7.413509 14.629556 6.056199 44 H 3.283840 3.899640 3.763598 10.633582 4.107116 45 H 2.618745 4.195403 2.695812 8.930763 3.814715 46 H 5.622643 7.074967 2.924572 9.531914 6.711238 47 H 6.651832 7.841351 3.442842 10.486458 7.718129 48 H 5.879572 6.795509 4.132767 11.228114 6.760853 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439413 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866886 3.896907 2.549992 1.529058 0.000000 16 C 5.365667 2.892122 2.503783 1.499654 2.477765 17 C 7.054126 4.644537 4.772174 3.903883 4.682898 18 C 6.703057 4.263546 4.238304 3.656494 4.325975 19 C 10.730352 8.835838 8.880966 8.881364 9.192109 20 C 7.544476 5.242695 5.249706 4.912689 5.438160 21 C 8.531572 6.310156 6.508854 6.131031 6.725059 22 C 9.485645 7.381250 7.567790 7.321301 7.829367 23 C 9.564015 7.548558 7.584867 7.508277 7.869312 24 C 8.698237 6.686583 6.541154 6.558197 6.809105 25 C 7.652435 5.486421 5.286968 5.200035 5.508910 26 C 3.289875 2.527691 1.516852 2.516199 3.004237 27 C 4.023241 3.635921 2.525855 3.555028 3.567904 28 C 4.603708 4.771061 3.793516 4.696173 4.572014 29 C 4.615144 5.106181 4.334281 5.072598 5.081089 30 C 3.981997 4.383988 3.832053 4.406836 4.702384 31 C 3.266116 3.081882 2.546894 3.134102 3.707935 32 H 3.123194 4.454179 5.118838 6.635767 7.563476 33 H 1.077242 2.824330 3.702710 4.709134 5.898375 34 H 4.705292 2.636695 1.919509 2.479203 3.009009 35 H 4.634246 2.753521 2.157468 1.089601 2.153845 36 H 7.918686 5.584714 5.821911 4.936883 5.688580 37 H 8.707988 6.489847 6.815577 6.306849 7.009020 38 H 10.312050 8.254099 8.534790 8.253635 8.805199 39 H 9.001500 7.130692 6.869685 7.025287 7.144927 40 H 7.109806 4.979564 4.552090 4.566366 4.737709 41 H 4.532012 3.894882 2.722456 3.780312 3.654162 42 H 5.438530 6.153185 5.413634 6.115877 6.037329 43 H 4.437181 5.042146 4.676267 5.095441 5.453618 44 H 2.639072 1.086283 2.183298 2.663836 4.134530 45 H 3.272357 1.087347 2.157234 2.846541 4.213212 46 H 6.183923 4.175126 2.772159 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818465 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496361 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140565 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734673 27 C 4.828069 7.187818 6.530105 10.533943 7.362838 28 C 6.071539 8.466840 7.874728 11.876789 8.739041 29 C 6.522947 8.911684 8.507783 12.898489 9.517750 30 C 5.829227 8.135199 7.910538 12.682031 9.047040 31 C 4.500167 6.782138 6.560229 11.426214 7.714658 32 H 7.059440 8.501881 7.733256 10.105381 8.039348 33 H 5.474026 7.182339 7.017459 11.440201 8.010634 34 H 2.469942 4.213721 3.203073 7.088031 3.802403 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598743 2.934317 37 H 4.825402 2.718418 2.721981 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756365 4.032715 2.677065 4.580232 2.144417 41 H 4.847863 7.102463 6.268451 9.800969 6.920212 42 H 7.580136 9.971445 9.579788 13.920788 10.586198 43 H 6.474693 8.684835 8.601677 13.554869 9.808992 44 H 3.044571 4.662532 4.599580 9.535267 5.743987 45 H 2.631890 3.929960 3.455321 7.854248 4.314614 46 H 2.745156 4.782297 4.140391 8.473091 5.014328 47 H 2.699075 4.526466 4.395796 9.382320 5.560897 48 H 3.427887 5.713593 5.374938 10.150515 6.475018 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999349 7.884731 6.674158 27 C 8.706502 9.618781 9.369050 8.138618 7.046371 28 C 10.083493 11.000260 10.732577 9.483799 8.412454 29 C 10.820358 11.833873 11.693959 10.504729 9.356093 30 C 10.279680 11.387055 11.407485 10.316223 9.085437 31 C 8.923712 10.050482 10.126345 9.084730 7.825788 32 H 8.966999 9.530699 9.244663 8.346228 7.705349 33 H 8.978157 10.028474 10.214569 9.380174 8.252424 34 H 5.148999 6.027414 5.843899 4.703086 3.517492 35 H 6.802511 8.064231 8.377823 7.511466 6.139641 36 H 2.909789 4.235112 5.267329 5.289122 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286202 9.086827 8.704974 7.418125 6.423296 42 H 11.894912 12.899764 12.734080 11.525441 10.396526 43 H 10.990625 12.148209 12.253396 11.212087 9.951467 44 H 6.708080 7.877765 8.206549 7.445314 6.197489 45 H 5.310735 6.356171 6.568104 5.796520 4.630765 46 H 6.362601 7.338365 7.212597 6.061776 4.842067 47 H 6.749147 7.894652 8.044827 7.085334 5.784748 48 H 7.780635 8.868279 8.852726 7.736750 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138065 5.137041 5.711967 6.258497 6.254106 33 H 3.394565 4.308489 4.738233 4.449471 3.558648 34 H 3.181728 3.591585 4.973235 5.854997 5.614893 35 H 2.709740 3.938255 4.876731 4.949924 4.039022 36 H 7.234981 8.256501 9.528794 9.938566 9.113652 37 H 8.326340 9.154225 10.513595 11.135863 10.472994 38 H 10.034453 10.646282 12.028672 12.830230 12.335275 39 H 8.100617 8.172237 9.469089 10.584146 10.535689 40 H 5.845245 6.097170 7.445372 8.444287 8.269838 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197832 5.176404 5.237195 4.263601 45 H 3.443742 4.433336 5.668834 6.124745 5.451745 46 H 3.360036 3.611657 4.716533 5.485205 5.324325 47 H 3.995922 4.610995 5.522539 5.912961 5.448122 48 H 2.664140 3.038842 3.795235 4.214873 3.949844 31 32 33 34 35 31 C 0.000000 32 H 5.716770 0.000000 33 H 2.932497 4.152789 0.000000 34 H 4.416178 5.389046 5.246778 0.000000 35 H 2.804370 7.004389 4.399142 3.488489 0.000000 36 H 7.763779 9.349357 8.016305 5.250110 5.199815 37 H 9.098930 9.416080 9.050837 5.696606 6.828916 38 H 10.984150 10.352240 10.832893 7.057456 8.936653 39 H 9.376967 8.350203 9.752594 4.963620 8.038000 40 H 7.066948 7.169706 7.724447 2.690514 5.584984 41 H 3.358331 5.064384 5.007846 3.154413 4.414023 42 H 3.376739 6.941985 5.223250 6.904349 5.947251 43 H 2.129389 6.932756 3.785499 6.532424 4.530594 44 H 2.972095 5.153430 2.541042 3.533793 2.451128 45 H 4.130980 4.682538 3.704998 2.395662 3.255605 46 H 4.353284 7.438527 6.392347 2.552605 3.054035 47 H 4.500941 8.579564 6.691686 3.836879 2.508508 48 H 3.199550 7.594938 5.775258 3.652355 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175717 8.844686 10.138023 7.347780 5.422093 42 H 10.993772 12.213863 13.900896 11.566141 9.465800 43 H 9.610537 11.099386 13.062758 11.485299 9.182110 44 H 5.522519 6.719742 8.685262 7.982808 5.776886 45 H 4.826550 5.503563 7.206828 6.318189 4.271948 46 H 5.799920 6.801970 8.358379 6.287425 3.970994 47 H 5.429646 6.936454 8.818247 7.500027 5.133416 48 H 6.718186 8.072322 9.856937 7.990550 5.625197 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246659 4.715713 0.000000 45 H 4.478377 7.181628 6.118494 1.767061 0.000000 46 H 3.371365 6.436859 6.187910 4.651683 4.332074 47 H 4.720073 6.816388 6.074728 4.766625 4.906482 48 H 3.315716 5.103952 4.705241 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704149 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6627042787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228518059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000032 0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000107 0.000005802 0.000002210 2 9 0.000002927 0.000004380 0.000002021 3 9 -0.000002784 -0.000002491 -0.000001341 4 8 -0.000001163 -0.000001304 -0.000000579 5 7 0.000005086 -0.000001019 -0.000000016 6 7 0.000004801 -0.000003912 -0.000000974 7 7 0.000007194 -0.000003099 -0.000000254 8 7 -0.000001585 0.000001307 0.000000369 9 7 -0.000003718 -0.000007469 -0.000003395 10 6 0.000006349 -0.000005020 -0.000001024 11 6 0.000006408 -0.000000830 0.000000375 12 6 0.000003127 0.000000441 0.000000577 13 6 0.000000413 0.000000709 0.000000258 14 6 -0.000001201 0.000003266 0.000001189 15 6 -0.000004129 0.000003455 0.000000897 16 6 -0.000000900 0.000003106 0.000001123 17 6 -0.000000270 0.000004052 0.000001519 18 6 -0.000001033 0.000001754 0.000000541 19 6 -0.000003144 -0.000006036 -0.000002617 20 6 -0.000001653 -0.000000212 -0.000000239 21 6 -0.000000869 -0.000000018 -0.000000128 22 6 -0.000001397 -0.000001851 -0.000000933 23 6 -0.000002726 -0.000003987 -0.000001925 24 6 -0.000003497 -0.000004252 -0.000002080 25 6 -0.000002885 -0.000002395 -0.000001270 26 6 0.000000193 0.000000898 0.000000321 27 6 -0.000001264 -0.000000911 -0.000000512 28 6 -0.000001405 -0.000000834 -0.000000311 29 6 -0.000000087 0.000001057 0.000000298 30 6 0.000001380 0.000002776 0.000001199 31 6 0.000001408 0.000002660 0.000001248 32 1 0.000006739 -0.000006769 -0.000001864 33 1 0.000007008 0.000000857 0.000001223 34 1 -0.000001315 -0.000001185 -0.000000633 35 1 -0.000000161 0.000004829 0.000001857 36 1 0.000000149 0.000004960 0.000001969 37 1 0.000000181 0.000001624 0.000000661 38 1 -0.000000778 -0.000001697 -0.000000716 39 1 -0.000004482 -0.000005903 -0.000002828 40 1 -0.000003553 -0.000002553 -0.000001392 41 1 -0.000002389 -0.000002275 -0.000001214 42 1 -0.000000219 0.000001039 0.000000365 43 1 0.000002431 0.000004195 0.000001927 44 1 0.000004034 0.000002346 0.000001375 45 1 0.000003209 0.000000108 0.000000429 46 1 -0.000005141 0.000001779 0.000000081 47 1 -0.000005079 0.000005091 0.000001363 48 1 -0.000004317 0.000003532 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007469 RMS 0.000002833 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 0.000000058 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= 8.09D-11 DEPred=-2.45D-11 R=-3.31D+00 Trust test=-3.31D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.43046730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221166D-03 Quartic linear search produced a step of -0.90654. Iteration 1 RMS(Cart)= 0.00003087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 -0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 -0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 0.00000 2.94836 R22 2.86643 0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 -0.00000 0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 -0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R35 2.60987 -0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R37 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64090 0.00000 -0.00000 0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 -0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 -0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 0.00000 2.62293 R49 2.04020 0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85417 0.00000 -0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 0.00000 2.12745 A5 2.23735 -0.00000 -0.00000 0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 -0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 -0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 -0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 -0.00000 0.00000 2.12124 A11 2.15042 -0.00000 -0.00000 0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 -0.00000 0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 -0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 0.00000 1.97133 A16 1.87797 -0.00000 -0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 -0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89841 0.00000 -0.00000 -0.00000 -0.00000 1.89841 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.836191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902632 8.103283 6.707133 2 9 0 -1.697539 11.031069 3.033325 3 9 0 2.321380 9.169078 -0.073995 4 8 0 1.177221 8.315197 4.492726 5 7 0 1.079586 11.286789 4.980635 6 7 0 2.365602 11.070326 5.324531 7 7 0 2.158105 13.025415 4.211686 8 7 0 -0.480595 7.326325 6.511787 9 7 0 3.577256 4.015146 12.028414 10 6 0 2.968207 12.140248 4.843147 11 6 0 0.976803 12.448676 4.315896 12 6 0 0.046934 10.313847 5.240964 13 6 0 0.063466 9.133604 4.239665 14 6 0 -1.258226 8.319402 4.395991 15 6 0 -1.262760 7.089752 3.487168 16 6 0 -1.428024 7.895494 5.824428 17 6 0 -2.170554 7.374863 8.072376 18 6 0 -0.877250 7.027813 7.795491 19 6 0 2.820834 4.525221 11.312936 20 6 0 0.069063 6.385241 8.712453 21 6 0 -0.209552 6.270297 10.078508 22 6 0 0.686223 5.659425 10.933965 23 6 0 1.889845 5.153194 10.432465 24 6 0 2.181547 5.265152 9.070337 25 6 0 1.275837 5.875768 8.223206 26 6 0 0.192928 9.629564 2.812044 27 6 0 1.221440 9.171282 1.995200 28 6 0 1.317945 9.627576 0.693817 29 6 0 0.424523 10.533188 0.153494 30 6 0 -0.603790 11.000366 0.960245 31 6 0 -0.697578 10.542474 2.259119 32 1 0 4.028976 12.289552 4.958750 33 1 0 0.036824 12.824733 3.947832 34 1 0 0.991242 7.853609 5.328405 35 1 0 -2.085154 8.975312 4.125430 36 1 0 -2.727370 7.232271 8.982119 37 1 0 -1.127909 6.671734 10.482414 38 1 0 0.464208 5.577256 11.987852 39 1 0 3.110971 4.872898 8.683933 40 1 0 1.495143 5.957207 7.169208 41 1 0 1.937584 8.464196 2.381886 42 1 0 0.535079 10.864581 -0.868048 43 1 0 -1.328193 11.713689 0.596327 44 1 0 -0.907535 10.831554 5.209670 45 1 0 0.199279 9.921145 6.243411 46 1 0 -0.412465 6.452164 3.721738 47 1 0 -2.178391 6.518455 3.627673 48 1 0 -1.197893 7.387583 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626118 5.410559 0.000000 4 O 4.646902 4.215455 4.784679 0.000000 5 N 5.382710 3.401445 5.619256 3.012963 0.000000 6 N 6.202356 4.664792 5.723704 3.113662 1.348688 7 N 7.487703 4.497992 5.767586 4.819468 2.185705 8 N 2.551095 5.225493 7.390488 2.793354 4.523700 9 N 9.328336 12.568145 13.213953 9.002066 10.430069 10 C 7.364664 5.125907 5.781394 4.238095 2.077062 11 C 6.296862 3.287355 5.642233 4.142112 1.342544 12 C 3.966885 2.903664 5.893419 2.414956 1.442483 13 C 3.993457 2.856005 4.868993 1.405091 2.493540 14 C 2.844672 3.066430 5.789326 2.437371 3.822638 15 C 3.752946 3.991114 5.463656 2.909702 5.033106 16 C 1.731130 4.206510 7.104325 2.955821 4.301276 17 C 1.711847 6.243686 9.474177 4.990562 5.951927 18 C 2.538372 6.275123 8.760426 4.097129 5.467312 19 C 8.171536 11.458347 12.307602 7.973747 9.425963 20 C 3.975418 7.546993 9.488116 4.770623 6.242820 21 C 4.688143 8.632130 10.857341 6.107840 7.267419 22 C 6.059573 9.846675 11.669044 6.984537 8.201469 23 C 6.748997 10.107721 11.256076 6.766580 8.246209 24 C 6.283995 9.205359 9.943792 5.591598 7.362072 25 C 4.971911 7.896390 8.987914 4.458365 6.311255 26 C 5.204205 2.363694 3.615463 2.349699 2.869729 27 C 6.352236 3.613440 2.343382 2.640544 3.661737 28 C 7.503113 4.066477 1.344111 4.021673 4.602892 29 C 7.741097 3.611712 2.347469 4.931022 4.929332 30 C 6.834069 2.344119 3.602760 4.781272 4.367989 31 C 5.531433 1.355745 4.055088 3.669419 3.334511 32 H 8.284255 6.171225 6.162934 4.913775 3.115271 33 H 6.208561 2.657361 5.895600 4.683304 2.125866 34 H 4.138294 4.753229 5.717137 0.972631 3.451880 35 H 2.844978 2.359889 6.090176 3.348693 4.011219 36 H 2.442323 7.132992 10.547715 6.047578 6.851562 37 H 4.410411 8.649695 11.382974 6.625025 7.512745 38 H 6.752956 10.705175 12.721573 8.011343 9.059721 39 H 7.106795 9.642314 9.786824 5.758040 7.679775 40 H 4.915240 7.283051 7.966352 3.581165 5.776416 41 H 6.501208 4.497480 2.583701 2.248555 3.931500 42 H 8.765044 4.498112 2.587686 5.970729 5.889129 43 H 7.270202 2.557605 4.499306 5.745326 5.020139 44 H 3.696791 2.323874 6.411461 3.345485 2.051426 45 H 3.625122 3.890309 6.706603 2.569111 2.057797 46 H 4.223708 4.805383 5.409540 2.567570 5.213889 47 H 3.538259 4.576916 6.401257 3.903425 5.931436 48 H 4.648444 3.724791 4.678700 3.272048 5.180191 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850563 6.688260 0.000000 9 N 9.807432 12.012501 7.606789 0.000000 10 C 1.318938 1.355924 6.152434 10.863530 0.000000 11 C 2.201354 1.318697 5.760593 11.720483 2.082982 12 C 2.440383 3.587347 3.289158 9.909909 3.468117 13 C 3.198071 4.419783 2.953777 9.960420 4.223934 14 C 4.643480 5.818233 2.463230 10.008116 5.715029 15 C 5.690860 6.889074 3.133060 10.287460 6.726610 16 C 4.972027 6.463539 1.301552 8.865629 6.189321 17 C 6.464039 8.097589 2.300816 7.744370 7.716455 18 C 5.741398 7.617629 1.376351 6.843714 7.045628 19 C 8.882940 11.095957 6.465033 1.159422 9.993424 20 C 6.221104 8.289325 2.455748 5.377766 7.516427 21 C 7.229937 9.255108 3.729633 4.819519 8.483129 22 C 7.972698 10.080341 4.867821 3.501363 9.181861 23 C 7.831334 10.037028 5.070819 2.586418 9.012340 24 C 6.911222 9.155803 4.228666 3.501534 8.108941 25 C 6.047590 8.245493 2.849232 4.820586 7.316600 26 C 3.620622 4.165660 4.409835 11.310033 4.258062 27 C 3.999990 4.543620 5.167238 11.523931 4.469536 28 C 4.962119 4.962517 6.509936 12.848227 5.123849 29 C 5.549408 5.068078 7.178517 13.908211 5.571877 30 C 5.279127 4.722367 6.658331 13.739681 5.397724 31 C 4.365599 4.258219 5.336280 12.502774 4.761099 32 H 2.094546 2.144705 6.883442 10.892658 1.077444 33 H 3.224353 2.147027 6.088849 12.467530 3.140560 34 H 3.498021 5.418136 1.960797 8.143181 4.745433 35 H 5.063216 5.866516 3.314885 10.914362 6.005697 36 H 7.351665 8.954631 3.340567 7.705719 8.582478 37 H 7.626007 9.512580 4.075952 5.620156 8.859128 38 H 8.842452 10.900143 5.825735 3.483232 10.019465 39 H 7.088672 9.347325 4.861776 3.484066 8.221094 40 H 5.504954 7.690645 2.492033 5.631934 6.768344 41 H 3.954021 4.919503 4.919189 10.748864 4.542395 42 H 6.460742 5.753878 8.246988 14.916043 6.337601 43 H 6.034398 5.190926 7.413504 14.629546 6.056112 44 H 3.283844 3.899634 3.763564 10.633534 4.107116 45 H 2.618762 4.195402 2.695801 8.930723 3.814724 46 H 5.622635 7.074991 2.924580 9.531936 6.711245 47 H 6.651822 7.841351 3.442859 10.486491 7.718122 48 H 5.879536 6.795510 4.132774 11.228130 6.760826 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439433 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503784 1.499654 2.477765 17 C 7.054117 4.644541 4.772178 3.903883 4.682895 18 C 6.703049 4.263537 4.238303 3.656494 4.325980 19 C 10.730338 8.835811 8.880960 8.881367 9.192127 20 C 7.544465 5.242678 5.249702 4.912690 5.438170 21 C 8.531559 6.310143 6.508852 6.131032 6.725066 22 C 9.485632 7.381232 7.567787 7.321302 7.829378 23 C 9.564002 7.548533 7.584861 7.508279 7.869329 24 C 8.698226 6.686553 6.541146 6.558200 6.809125 25 C 7.652426 5.486394 5.286960 5.200038 5.508928 26 C 3.289898 2.527689 1.516851 2.516200 3.004241 27 C 4.023281 3.635919 2.525856 3.555030 3.567911 28 C 4.603742 4.771057 3.793516 4.696176 4.572023 29 C 4.615159 5.106177 4.334281 5.072600 5.081099 30 C 3.981993 4.383984 3.832053 4.406837 4.702392 31 C 3.266112 3.081878 2.546893 3.134102 3.707941 32 H 3.123194 4.454180 5.118824 6.635759 7.563461 33 H 1.077242 2.824331 3.702744 4.709142 5.898402 34 H 4.705319 2.636690 1.919508 2.479207 3.009013 35 H 4.634233 2.753523 2.157469 1.089601 2.153845 36 H 7.918676 5.584721 5.821916 4.936883 5.688575 37 H 8.707975 6.489841 6.815578 6.306849 7.009022 38 H 10.312035 8.254084 8.534788 8.253635 8.805208 39 H 9.001491 7.130658 6.869674 7.025291 7.144951 40 H 7.109799 4.979533 4.552079 4.566371 4.737732 41 H 4.532061 3.894881 2.722456 3.780315 3.654168 42 H 5.438543 6.153180 5.413634 6.115880 6.037339 43 H 4.437162 5.042141 4.676266 5.095442 5.453626 44 H 2.639062 1.086283 2.183297 2.663825 4.134523 45 H 3.272350 1.087347 2.157235 2.846553 4.213219 46 H 6.183951 4.175128 2.772162 2.157894 1.088367 47 H 6.752513 4.686126 3.498494 2.163429 1.088348 48 H 5.818480 4.236237 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191996 5.722687 10.257942 6.734672 27 C 4.828073 7.187823 6.530111 10.533952 7.362845 28 C 6.071542 8.466845 7.874734 11.876800 8.739048 29 C 6.522949 8.911685 8.507785 12.898493 9.517752 30 C 5.829226 8.135197 7.910535 12.682026 9.047036 31 C 4.500165 6.782136 6.560225 11.426205 7.714652 32 H 7.059461 8.501941 7.733309 10.105450 8.039409 33 H 5.474011 7.182302 7.017429 11.440165 8.010600 34 H 2.469947 4.213730 3.203079 7.088031 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677066 4.580232 2.144417 41 H 4.847869 7.102472 6.268462 9.800985 6.920224 42 H 7.580138 9.971447 9.579790 13.920795 10.586202 43 H 6.474691 8.684830 8.601672 13.554859 9.808985 44 H 3.044550 4.662511 4.599548 9.535220 5.743948 45 H 2.631904 3.929983 3.455321 7.854211 4.314597 46 H 2.745154 4.782290 4.140394 8.473111 5.014338 47 H 2.699078 4.526464 4.395808 9.382351 5.560916 48 H 3.427888 5.713591 5.374941 10.150531 6.475026 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999347 7.884728 6.674156 27 C 8.706510 9.618790 9.369058 8.138625 7.046378 28 C 10.083501 11.000269 10.732587 9.483809 8.412463 29 C 10.820360 11.833876 11.693963 10.504734 9.356097 30 C 10.279675 11.387049 11.407481 10.316220 9.085435 31 C 8.923705 10.050474 10.126337 9.084722 7.825781 32 H 8.967077 9.530780 9.244731 8.346277 7.705393 33 H 8.978113 10.028430 10.214533 9.380148 8.252400 34 H 5.149006 6.027419 5.843900 4.703083 3.517488 35 H 6.802509 8.064229 8.377822 7.511466 6.139642 36 H 2.909788 4.235110 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286216 9.086842 8.704989 7.418138 6.423308 42 H 11.894915 12.899767 12.734086 11.525448 10.396532 43 H 10.990615 12.148199 12.253387 11.212081 9.951461 44 H 6.708042 7.877724 8.206504 7.445268 6.197446 45 H 5.310725 6.356152 6.568071 5.796479 4.630728 46 H 6.362607 7.338376 7.212615 6.061799 4.842087 47 H 6.749162 7.894673 8.044855 7.085367 5.784779 48 H 7.780641 8.868288 8.852739 7.736766 6.467223 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138010 5.136973 5.711870 6.258385 6.254004 33 H 3.394627 4.308572 4.738323 4.449550 3.558705 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938254 4.876730 4.949922 4.039020 36 H 7.234984 8.256507 9.528799 9.938567 9.113650 37 H 8.326341 9.154233 10.513602 11.135864 10.472988 38 H 10.034453 10.646291 12.028681 12.830233 12.335269 39 H 8.100613 8.172244 9.469100 10.584152 10.535686 40 H 5.845242 6.097175 7.445380 8.444292 8.269837 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237205 4.263611 45 H 3.443739 4.433328 5.668826 6.124738 5.451741 46 H 3.360047 3.611673 4.716552 5.485224 5.324340 47 H 3.995923 4.610999 5.522546 5.912966 5.448126 48 H 2.664141 3.038843 3.795240 4.214883 3.949855 31 32 33 34 35 31 C 0.000000 32 H 5.716695 0.000000 33 H 2.932543 4.152789 0.000000 34 H 4.416177 5.389069 5.246806 0.000000 35 H 2.804368 7.004370 4.399134 3.488492 0.000000 36 H 7.763777 9.349428 8.016262 5.250120 5.199814 37 H 9.098923 9.416168 9.050788 5.696616 6.828912 38 H 10.984142 10.352331 10.832844 7.057463 8.936650 39 H 9.376959 8.350238 9.752575 4.963613 8.038001 40 H 7.066942 7.169730 7.724434 2.690504 5.584986 41 H 3.358331 5.064336 5.007930 3.154418 4.414023 42 H 3.376739 6.941861 5.223328 6.904351 5.947250 43 H 2.129389 6.932648 3.785535 6.532424 4.530592 44 H 2.972104 5.153432 2.541026 3.533781 2.451122 45 H 4.130978 4.682551 3.704983 2.395651 3.255622 46 H 4.353295 7.438528 6.392388 2.552611 3.054035 47 H 4.500942 8.579554 6.691699 3.836887 2.508505 48 H 3.199558 7.594899 5.775298 3.652353 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175727 8.844700 10.138039 7.347792 5.422102 42 H 10.993773 12.213865 13.900899 11.566150 9.465808 43 H 9.610532 11.099376 13.062746 11.485293 9.182106 44 H 5.522500 6.719710 8.685222 7.982761 5.776843 45 H 4.826577 5.503567 7.206813 6.318140 4.271905 46 H 5.799910 6.801971 8.358388 6.287453 3.971020 47 H 5.429642 6.936461 8.818264 7.500065 5.133452 48 H 6.718183 8.072324 9.856945 7.990570 5.625215 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246670 4.715723 0.000000 45 H 4.478367 7.181621 6.118492 1.767061 0.000000 46 H 3.371380 6.436878 6.187924 4.651676 4.332077 47 H 4.720079 6.816395 6.074730 4.766614 4.906495 48 H 3.315712 5.103963 4.705254 4.427656 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632787573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234262668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000027 -0.000009 0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 437. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2919 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 437. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 2 cycles NFock= 2 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 -0.000000037 0.000005887 0.000002236 2 9 0.000002897 0.000004371 0.000002048 3 9 -0.000002841 -0.000002477 -0.000001267 4 8 -0.000001067 -0.000001245 -0.000000610 5 7 0.000005114 -0.000001359 0.000000235 6 7 0.000004472 -0.000003647 -0.000000865 7 7 0.000007619 -0.000002946 -0.000000364 8 7 -0.000001678 0.000001273 0.000000435 9 7 -0.000003618 -0.000007557 -0.000003310 10 6 0.000006263 -0.000005004 -0.000001022 11 6 0.000006372 -0.000001135 0.000000269 12 6 0.000003313 0.000000663 0.000000583 13 6 0.000000172 0.000000766 0.000000333 14 6 -0.000001104 0.000003256 0.000001135 15 6 -0.000004098 0.000003401 0.000000840 16 6 -0.000000697 0.000003049 0.000001301 17 6 -0.000000194 0.000004040 0.000001620 18 6 -0.000000915 0.000001809 0.000000215 19 6 -0.000003406 -0.000005839 -0.000002862 20 6 -0.000001672 -0.000000207 -0.000000283 21 6 -0.000000850 -0.000000010 -0.000000096 22 6 -0.000001314 -0.000001916 -0.000000896 23 6 -0.000002608 -0.000004068 -0.000001827 24 6 -0.000003501 -0.000004259 -0.000002007 25 6 -0.000002926 -0.000002398 -0.000001269 26 6 0.000000155 0.000000813 0.000000396 27 6 -0.000001251 -0.000000908 -0.000000555 28 6 -0.000001399 -0.000000751 -0.000000539 29 6 -0.000000083 0.000000994 0.000000425 30 6 0.000001376 0.000002760 0.000001183 31 6 0.000001402 0.000002687 0.000001113 32 1 0.000006712 -0.000006789 -0.000001852 33 1 0.000006905 0.000000941 0.000001143 34 1 -0.000001383 -0.000001248 -0.000000642 35 1 -0.000000142 0.000004816 0.000001842 36 1 0.000000103 0.000004956 0.000001977 37 1 0.000000164 0.000001631 0.000000657 38 1 -0.000000781 -0.000001686 -0.000000759 39 1 -0.000004514 -0.000005899 -0.000002822 40 1 -0.000003571 -0.000002551 -0.000001377 41 1 -0.000002358 -0.000002312 -0.000001176 42 1 -0.000000217 0.000001026 0.000000384 43 1 0.000002445 0.000004182 0.000001920 44 1 0.000004131 0.000002420 0.000001452 45 1 0.000003159 0.000000018 0.000000337 46 1 -0.000005133 0.000001793 0.000000077 47 1 -0.000005082 0.000005110 0.000001396 48 1 -0.000004330 0.000003550 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007619 RMS 0.000002835 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 0.000000045 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= -8.73D-11 DEPred=-2.84D-11 R= 3.08D+00 Trust test= 3.08D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.86820838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 -0.00000 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0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000030 0.000004 NO Predicted change in Energy=-2.138504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902627 8.103299 6.707142 2 9 0 -1.697558 11.031063 3.033303 3 9 0 2.321380 9.169070 -0.073989 4 8 0 1.177218 8.315223 4.492737 5 7 0 1.079579 11.286797 4.980647 6 7 0 2.365577 11.070342 5.324616 7 7 0 2.158140 13.025393 4.211692 8 7 0 -0.480596 7.326327 6.511785 9 7 0 3.577264 4.015129 12.028393 10 6 0 2.968209 12.140246 4.843224 11 6 0 0.976832 12.448661 4.315863 12 6 0 0.046912 10.313866 5.240958 13 6 0 0.063456 9.133618 4.239665 14 6 0 -1.258229 8.319406 4.395992 15 6 0 -1.262753 7.089753 3.487172 16 6 0 -1.428025 7.895500 5.824430 17 6 0 -2.170546 7.374878 8.072382 18 6 0 -0.877246 7.027819 7.795492 19 6 0 2.820841 4.525209 11.312919 20 6 0 0.069068 6.385243 8.712450 21 6 0 -0.209541 6.270303 10.078506 22 6 0 0.686236 5.659426 10.933959 23 6 0 1.889852 5.153186 10.432453 24 6 0 2.181547 5.265141 9.070323 25 6 0 1.275836 5.875761 8.223197 26 6 0 0.192919 9.629568 2.812040 27 6 0 1.221436 9.171286 1.995203 28 6 0 1.317941 9.627568 0.693816 29 6 0 0.424514 10.533169 0.153482 30 6 0 -0.603804 11.000348 0.960226 31 6 0 -0.697592 10.542467 2.259104 32 1 0 4.028972 12.289551 4.958875 33 1 0 0.036871 12.824708 3.947741 34 1 0 0.991236 7.853630 5.328412 35 1 0 -2.085161 8.975309 4.125428 36 1 0 -2.727358 7.232289 8.982129 37 1 0 -1.127892 6.671746 10.482417 38 1 0 0.464226 5.577260 11.987847 39 1 0 3.110966 4.872881 8.683915 40 1 0 1.495137 5.957198 7.169197 41 1 0 1.937583 8.464208 2.381897 42 1 0 0.535070 10.864553 -0.868062 43 1 0 -1.328211 11.713662 0.596300 44 1 0 -0.907553 10.831580 5.209643 45 1 0 0.199235 9.921167 6.243409 46 1 0 -0.412450 6.452176 3.721741 47 1 0 -2.178377 6.518447 3.627683 48 1 0 -1.197894 7.387583 2.442202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849854 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382695 3.401476 5.619269 3.012945 0.000000 6 N 6.202314 4.664839 5.723786 3.113664 1.348688 7 N 7.487699 4.498039 5.767576 4.819429 2.185705 8 N 2.551095 5.225505 7.390480 2.793352 4.523698 9 N 9.328335 12.568163 13.213932 9.002064 10.430067 10 C 7.364635 5.125961 5.781458 4.238076 2.077062 11 C 6.296871 3.287385 5.642192 4.142070 1.342544 12 C 3.966873 2.903668 5.893422 2.414953 1.442483 13 C 3.993451 2.856008 4.868993 1.405091 2.493539 14 C 2.844673 3.066434 5.789323 2.437372 3.822640 15 C 3.752955 3.991113 5.463647 2.909707 5.033106 16 C 1.731130 4.206518 7.104321 2.955819 4.301271 17 C 1.711847 6.243695 9.474170 4.990555 5.951911 18 C 2.538372 6.275135 8.760416 4.097124 5.467303 19 C 8.171536 11.458365 12.307583 7.973744 9.425960 20 C 3.975418 7.547007 9.488104 4.770618 6.242812 21 C 4.688143 8.632145 10.857328 6.107833 7.267407 22 C 6.059574 9.846691 11.669028 6.984531 8.201459 23 C 6.748997 10.107738 11.256059 6.766577 8.246205 24 C 6.283995 9.205375 9.943775 5.591599 7.362073 25 C 4.971911 7.896404 8.987899 4.458366 6.311255 26 C 5.204202 2.363694 3.615463 2.349699 2.869743 27 C 6.352233 3.613441 2.343382 2.640544 3.661746 28 C 7.503112 4.066477 1.344111 4.021672 4.602910 29 C 7.741098 3.611711 2.347469 4.931022 4.929359 30 C 6.834071 2.344118 3.602760 4.781272 4.368022 31 C 5.531434 1.355745 4.055088 3.669419 3.334540 32 H 8.284215 6.171286 6.163034 4.913763 3.115271 33 H 6.208594 2.657367 5.895505 4.683253 2.125866 34 H 4.138285 4.753233 5.717133 0.972631 3.451865 35 H 2.844978 2.359894 6.090177 3.348693 4.011229 36 H 2.442323 7.133001 10.547709 6.047570 6.851544 37 H 4.410411 8.649709 11.382962 6.625015 7.512728 38 H 6.752956 10.705192 12.721557 8.011335 9.059708 39 H 7.106795 9.642330 9.786805 5.758044 7.679781 40 H 4.915239 7.283064 7.966338 3.581172 5.776422 41 H 6.501203 4.497481 2.583700 2.248554 3.931499 42 H 8.765045 4.498112 2.587686 5.970729 5.889158 43 H 7.270206 2.557605 4.499306 5.745327 5.020176 44 H 3.696801 2.323867 6.411452 3.345486 2.051427 45 H 3.625084 3.890305 6.706614 2.569117 2.057794 46 H 4.223720 4.805379 5.409520 2.567571 5.213881 47 H 3.538272 4.576918 6.401249 3.903427 5.931437 48 H 4.648450 3.724784 4.678697 3.272058 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850538 6.688251 0.000000 9 N 9.807388 12.012477 7.606788 0.000000 10 C 1.318937 1.355924 6.152411 10.863477 0.000000 11 C 2.201354 1.318697 5.760596 11.720488 2.082982 12 C 2.440382 3.587346 3.289172 9.909932 3.468117 13 C 3.198090 4.419773 2.953781 9.960425 4.223941 14 C 4.643486 5.818235 2.463230 10.008114 5.715034 15 C 5.690876 6.889068 3.133053 10.287445 6.726618 16 C 4.972007 6.463536 1.301552 8.865628 6.189305 17 C 6.463984 8.097578 2.300816 7.744370 7.716411 18 C 5.741352 7.617616 1.376351 6.843714 7.045588 19 C 8.882895 11.095933 6.465032 1.159422 9.993371 20 C 6.221055 8.289308 2.455747 5.377765 7.516381 21 C 7.229874 9.255089 3.729633 4.819519 8.483071 22 C 7.972637 10.080320 4.867821 3.501363 9.181801 23 C 7.831287 10.037006 5.070819 2.586418 9.012288 24 C 6.911191 9.155783 4.228665 3.501534 8.108901 25 C 6.047560 8.245475 2.849232 4.820586 7.316564 26 C 3.620678 4.165662 4.409836 11.310034 4.258103 27 C 4.000058 4.543608 5.167233 11.523922 4.469582 28 C 4.962201 4.962519 6.509931 12.848216 5.123916 29 C 5.549495 5.068106 7.178515 13.908206 5.571961 30 C 5.279206 4.722412 6.658334 13.739685 5.397807 31 C 4.365663 4.258253 5.336284 12.502781 4.761162 32 H 2.094545 2.144705 6.883409 10.892575 1.077444 33 H 3.224353 2.147027 6.088865 12.467558 3.140560 34 H 3.498008 5.418104 1.960793 8.143180 4.745408 35 H 5.063229 5.866535 3.314886 10.914362 6.005715 36 H 7.351602 8.954620 3.340567 7.705720 8.582427 37 H 7.625936 9.512562 4.075952 5.620156 8.859065 38 H 8.842384 10.900121 5.825734 3.483232 10.019399 39 H 7.088654 9.347305 4.861775 3.484065 8.221063 40 H 5.504942 7.690630 2.492032 5.631934 6.768321 41 H 3.954075 4.919472 4.919180 10.748848 4.542420 42 H 6.460833 5.753910 8.246985 14.916036 6.337693 43 H 6.034476 5.190986 7.413509 14.629554 6.056201 44 H 3.283840 3.899640 3.763597 10.633576 4.107115 45 H 2.618745 4.195403 2.695809 8.930756 3.814715 46 H 5.622642 7.074967 2.924573 9.531919 6.711238 47 H 6.651831 7.841351 3.442845 10.486465 7.718129 48 H 5.879571 6.795510 4.132769 11.228118 6.760852 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439414 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866886 3.896907 2.549992 1.529058 0.000000 16 C 5.365667 2.892122 2.503784 1.499654 2.477765 17 C 7.054126 4.644538 4.772175 3.903883 4.682898 18 C 6.703055 4.263544 4.238303 3.656494 4.325976 19 C 10.730343 8.835833 8.880965 8.881364 9.192113 20 C 7.544471 5.242692 5.249705 4.912689 5.438162 21 C 8.531567 6.310154 6.508853 6.131031 6.725060 22 C 9.485639 7.381247 7.567789 7.321301 7.829369 23 C 9.564007 7.548554 7.584865 7.508277 7.869316 24 C 8.698229 6.686578 6.541153 6.558198 6.809110 25 C 7.652429 5.486417 5.286967 5.200036 5.508914 26 C 3.289876 2.527691 1.516852 2.516199 3.004238 27 C 4.023242 3.635921 2.525856 3.555029 3.567905 28 C 4.603710 4.771061 3.793516 4.696174 4.572015 29 C 4.615146 5.106181 4.334282 5.072599 5.081090 30 C 3.981999 4.383989 3.832054 4.406837 4.702384 31 C 3.266118 3.081882 2.546894 3.134103 3.707936 32 H 3.123195 4.454179 5.118837 6.635766 7.563475 33 H 1.077242 2.824330 3.702711 4.709136 5.898377 34 H 4.705291 2.636694 1.919509 2.479203 3.009010 35 H 4.634246 2.753521 2.157468 1.089601 2.153845 36 H 7.918686 5.584715 5.821912 4.936883 5.688579 37 H 8.707985 6.489845 6.815576 6.306849 7.009020 38 H 10.312044 8.254096 8.534789 8.253634 8.805201 39 H 9.001491 7.130686 6.869683 7.025289 7.144933 40 H 7.109799 4.979559 4.552088 4.566368 4.737715 41 H 4.532012 3.894882 2.722456 3.780313 3.654163 42 H 5.438532 6.153185 5.413634 6.115878 6.037330 43 H 4.437183 5.042147 4.676267 5.095442 5.453619 44 H 2.639071 1.086283 2.183298 2.663836 4.134530 45 H 3.272357 1.087347 2.157234 2.846540 4.213211 46 H 6.183924 4.175127 2.772159 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818466 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191994 5.722686 10.257943 6.734673 27 C 4.828070 7.187818 6.530105 10.533943 7.362839 28 C 6.071540 8.466841 7.874728 11.876789 8.739041 29 C 6.522948 8.911684 8.507783 12.898488 9.517750 30 C 5.829228 8.135200 7.910538 12.682030 9.047039 31 C 4.500168 6.782139 6.560229 11.426212 7.714658 32 H 7.059440 8.501880 7.733253 10.105368 8.039342 33 H 5.474027 7.182340 7.017458 11.440193 8.010630 34 H 2.469942 4.213721 3.203072 7.088030 3.802403 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718417 2.721981 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847864 7.102464 6.268452 9.800970 6.920213 42 H 7.580137 9.971446 9.579788 13.920788 10.586198 43 H 6.474694 8.684836 8.601677 13.554867 9.808992 44 H 3.044572 4.662534 4.599579 9.535262 5.743984 45 H 2.631889 3.929961 3.455319 7.854242 4.314610 46 H 2.745156 4.782296 4.140392 8.473096 5.014331 47 H 2.699075 4.526465 4.395798 9.382326 5.560900 48 H 3.427887 5.713593 5.374938 10.150519 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999348 7.884730 6.674158 27 C 8.706503 9.618781 9.369050 8.138618 7.046371 28 C 10.083493 11.000260 10.732578 9.483799 8.412455 29 C 10.820358 11.833873 11.693959 10.504729 9.356093 30 C 10.279679 11.387054 11.407485 10.316223 9.085437 31 C 8.923711 10.050481 10.126344 9.084729 7.825787 32 H 8.966993 9.530691 9.244652 8.346216 7.705339 33 H 8.978152 10.028468 10.214562 9.380167 8.252418 34 H 5.148998 6.027413 5.843898 4.703085 3.517490 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909788 4.235111 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286202 9.086827 8.704975 7.418126 6.423297 42 H 11.894912 12.899764 12.734080 11.525441 10.396526 43 H 10.990624 12.148208 12.253395 11.212087 9.951467 44 H 6.708077 7.877762 8.206545 7.445309 6.197486 45 H 5.310732 6.356167 6.568098 5.796514 4.630759 46 H 6.362603 7.338368 7.212602 6.061782 4.842072 47 H 6.749149 7.894656 8.044832 7.085340 5.784754 48 H 7.780636 8.868281 8.852729 7.736754 6.467213 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138065 5.137040 5.711967 6.258497 6.254107 33 H 3.394567 4.308490 4.738235 4.449473 3.558651 34 H 3.181728 3.591586 4.973236 5.854998 5.614894 35 H 2.709740 3.938255 4.876731 4.949925 4.039023 36 H 7.234982 8.256502 9.528795 9.938567 9.113653 37 H 8.326340 9.154226 10.513596 11.135863 10.472993 38 H 10.034453 10.646282 12.028672 12.830230 12.335274 39 H 8.100616 8.172238 9.469090 10.584147 10.535688 40 H 5.845245 6.097170 7.445372 8.444288 8.269838 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140673 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197832 5.176404 5.237195 4.263600 45 H 3.443742 4.433336 5.668835 6.124745 5.451745 46 H 3.360037 3.611659 4.716535 5.485206 5.324326 47 H 3.995922 4.610995 5.522540 5.912961 5.448123 48 H 2.664140 3.038842 3.795236 4.214874 3.949844 31 32 33 34 35 31 C 0.000000 32 H 5.716771 0.000000 33 H 2.932499 4.152789 0.000000 34 H 4.416178 5.389043 5.246777 0.000000 35 H 2.804371 7.004389 4.399144 3.488489 0.000000 36 H 7.763780 9.349357 8.016306 5.250110 5.199815 37 H 9.098929 9.416077 9.050834 5.696606 6.828915 38 H 10.984149 10.352233 10.832887 7.057455 8.936652 39 H 9.376966 8.350188 9.752587 4.963619 8.038001 40 H 7.066948 7.169696 7.724442 2.690513 5.584985 41 H 3.358331 5.064383 5.007847 3.154414 4.414023 42 H 3.376739 6.941986 5.223253 6.904349 5.947252 43 H 2.129389 6.932757 3.785502 6.532424 4.530595 44 H 2.972095 5.153430 2.541041 3.533792 2.451127 45 H 4.130980 4.682538 3.704997 2.395661 3.255604 46 H 4.353285 7.438527 6.392349 2.552607 3.054035 47 H 4.500941 8.579563 6.691688 3.836880 2.508508 48 H 3.199550 7.594937 5.775259 3.652356 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175718 8.844687 10.138024 7.347780 5.422093 42 H 10.993773 12.213863 13.900895 11.566142 9.465801 43 H 9.610538 11.099385 13.062756 11.485299 9.182110 44 H 5.522521 6.719741 8.685258 7.982803 5.776882 45 H 4.826551 5.503561 7.206824 6.318183 4.271942 46 H 5.799919 6.801971 8.358382 6.287432 3.971000 47 H 5.429645 6.936455 8.818250 7.500035 5.133423 48 H 6.718186 8.072322 9.856939 7.990555 5.625202 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246659 4.715713 0.000000 45 H 4.478377 7.181629 6.118494 1.767061 0.000000 46 H 3.371366 6.436860 6.187910 4.651683 4.332074 47 H 4.720074 6.816389 6.074728 4.766624 4.906482 48 H 3.315716 5.103953 4.705241 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389036 0.0704149 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6627337160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228812452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000022 0.000007 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1212 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000240 0.000005738 0.000002237 2 9 0.000002975 0.000004346 0.000002006 3 9 -0.000002747 -0.000002506 -0.000001371 4 8 -0.000001121 -0.000001351 -0.000000652 5 7 0.000004817 -0.000001009 -0.000000113 6 7 0.000004822 -0.000003919 -0.000000948 7 7 0.000007163 -0.000003241 -0.000000286 8 7 -0.000001453 0.000001311 0.000000293 9 7 -0.000003700 -0.000007496 -0.000003383 10 6 0.000006473 -0.000004802 -0.000001079 11 6 0.000006534 -0.000000818 0.000000468 12 6 0.000003014 0.000000461 0.000000546 13 6 0.000000409 0.000000754 0.000000237 14 6 -0.000001232 0.000003216 0.000001160 15 6 -0.000004120 0.000003479 0.000000881 16 6 -0.000001033 0.000003277 0.000000929 17 6 -0.000000329 0.000004116 0.000001549 18 6 -0.000001156 0.000001701 0.000000780 19 6 -0.000003214 -0.000005974 -0.000002675 20 6 -0.000001645 -0.000000242 -0.000000244 21 6 -0.000000865 -0.000000022 -0.000000095 22 6 -0.000001337 -0.000001871 -0.000000964 23 6 -0.000002723 -0.000004000 -0.000001868 24 6 -0.000003492 -0.000004265 -0.000002003 25 6 -0.000002906 -0.000002381 -0.000001269 26 6 0.000000128 0.000000940 0.000000262 27 6 -0.000001371 -0.000000869 -0.000000410 28 6 -0.000001394 -0.000000859 -0.000000269 29 6 -0.000000094 0.000001065 0.000000256 30 6 0.000001352 0.000002767 0.000001290 31 6 0.000001499 0.000002559 0.000001340 32 1 0.000006704 -0.000006770 -0.000001857 33 1 0.000007080 0.000000815 0.000001256 34 1 -0.000001303 -0.000001178 -0.000000648 35 1 -0.000000148 0.000004817 0.000001880 36 1 0.000000174 0.000004946 0.000001919 37 1 0.000000190 0.000001619 0.000000653 38 1 -0.000000784 -0.000001693 -0.000000739 39 1 -0.000004477 -0.000005909 -0.000002847 40 1 -0.000003546 -0.000002549 -0.000001446 41 1 -0.000002365 -0.000002291 -0.000001207 42 1 -0.000000216 0.000001045 0.000000351 43 1 0.000002419 0.000004209 0.000001919 44 1 0.000004089 0.000002363 0.000001389 45 1 0.000003218 0.000000090 0.000000468 46 1 -0.000005139 0.000001778 0.000000075 47 1 -0.000005073 0.000005087 0.000001361 48 1 -0.000004318 0.000003519 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007496 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000059 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= 4.50D-11 DEPred=-2.14D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.83660628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14625 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 -0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.573625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902632 8.103279 6.707128 2 9 0 -1.697536 11.031073 3.033332 3 9 0 2.321371 9.169085 -0.074003 4 8 0 1.177221 8.315190 4.492718 5 7 0 1.079590 11.286780 4.980638 6 7 0 2.365608 11.070314 5.324528 7 7 0 2.158107 13.025410 4.211696 8 7 0 -0.480596 7.326320 6.511783 9 7 0 3.577257 4.015165 12.028425 10 6 0 2.968212 12.140238 4.843148 11 6 0 0.976806 12.448672 4.315907 12 6 0 0.046938 10.313838 5.240965 13 6 0 0.063466 9.133599 4.239661 14 6 0 -1.258226 8.319397 4.395987 15 6 0 -1.262761 7.089748 3.487162 16 6 0 -1.428024 7.895488 5.824424 17 6 0 -2.170555 7.374860 8.072371 18 6 0 -0.877251 7.027809 7.795488 19 6 0 2.820834 4.525236 11.312944 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209555 6.270300 10.078507 22 6 0 0.686221 5.659433 10.933967 23 6 0 1.889845 5.153203 10.432470 24 6 0 2.181549 5.265158 9.070342 25 6 0 1.275838 5.875769 8.223208 26 6 0 0.192927 9.629564 2.812042 27 6 0 1.221436 9.171283 1.995194 28 6 0 1.317940 9.627581 0.693813 29 6 0 0.424519 10.533199 0.153495 30 6 0 -0.603791 11.000376 0.960250 31 6 0 -0.697578 10.542478 2.259122 32 1 0 4.028982 12.289540 4.958747 33 1 0 0.036826 12.824732 3.947850 34 1 0 0.991243 7.853600 5.328396 35 1 0 -2.085153 8.975308 4.125427 36 1 0 -2.727370 7.232270 8.982116 37 1 0 -1.127913 6.671736 10.482411 38 1 0 0.464204 5.577267 11.987854 39 1 0 3.110974 4.872906 8.683941 40 1 0 1.495147 5.957207 7.169210 41 1 0 1.937578 8.464193 2.381876 42 1 0 0.535074 10.864595 -0.868046 43 1 0 -1.328194 11.713702 0.596337 44 1 0 -0.907531 10.831546 5.209675 45 1 0 0.199285 9.921131 6.243409 46 1 0 -0.412466 6.452160 3.721731 47 1 0 -2.178392 6.518452 3.627667 48 1 0 -1.197895 7.387581 2.442193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849847 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646904 4.215455 4.784680 0.000000 5 N 5.382708 3.401444 5.619257 3.012963 0.000000 6 N 6.202357 4.664789 5.723702 3.113660 1.348688 7 N 7.487699 4.497989 5.767592 4.819469 2.185704 8 N 2.551095 5.225492 7.390492 2.793357 4.523697 9 N 9.328335 12.568139 13.213966 9.002070 10.430054 10 C 7.364664 5.125904 5.781395 4.238094 2.077062 11 C 6.296858 3.287353 5.642238 4.142113 1.342544 12 C 3.966884 2.903663 5.893420 2.414955 1.442483 13 C 3.993457 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066432 5.789326 2.437371 3.822638 15 C 3.752946 3.991119 5.463656 2.909701 5.033106 16 C 1.731130 4.206510 7.104326 2.955823 4.301275 17 C 1.711847 6.243682 9.474178 4.990565 5.951922 18 C 2.538372 6.275119 8.760430 4.097132 5.467307 19 C 8.171536 11.458341 12.307614 7.973751 9.425949 20 C 3.975418 7.546989 9.488123 4.770626 6.242811 21 C 4.688142 8.632122 10.857347 6.107844 7.267409 22 C 6.059572 9.846667 11.669052 6.984541 8.201457 23 C 6.748997 10.107716 11.256087 6.766583 8.246197 24 C 6.283996 9.205355 9.943804 5.591601 7.362060 25 C 4.971912 7.896387 8.987924 4.458369 6.311245 26 C 5.204203 2.363694 3.615463 2.349700 2.869730 27 C 6.352235 3.613440 2.343382 2.640545 3.661738 28 C 7.503112 4.066477 1.344111 4.021673 4.602892 29 C 7.741095 3.611712 2.347469 4.931022 4.929332 30 C 6.834066 2.344119 3.602761 4.781272 4.367988 31 C 5.531430 1.355745 4.055088 3.669419 3.334510 32 H 8.284256 6.171221 6.162933 4.913775 3.115271 33 H 6.208555 2.657361 5.895609 4.683306 2.125866 34 H 4.138298 4.753230 5.717137 0.972631 3.451878 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132986 10.547717 6.047581 6.851557 37 H 4.410409 8.649686 11.382978 6.625028 7.512736 38 H 6.752954 10.705166 12.721580 8.011346 9.059709 39 H 7.106797 9.642312 9.786838 5.758043 7.679762 40 H 4.915242 7.283051 7.966363 3.581169 5.776408 41 H 6.501208 4.497480 2.583701 2.248556 3.931502 42 H 8.765041 4.498112 2.587686 5.970729 5.889129 43 H 7.270199 2.557605 4.499306 5.745326 5.020138 44 H 3.696787 2.323874 6.411462 3.345484 2.051426 45 H 3.625123 3.890309 6.706603 2.569109 2.057797 46 H 4.223709 4.805387 5.409541 2.567568 5.213888 47 H 3.538259 4.576922 6.401257 3.903424 5.931436 48 H 4.648443 3.724798 4.678700 3.272046 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850561 6.688257 0.000000 9 N 9.807418 12.012483 7.606790 0.000000 10 C 1.318938 1.355924 6.152433 10.863515 0.000000 11 C 2.201354 1.318697 5.760589 11.720466 2.082982 12 C 2.440383 3.587346 3.289154 9.909896 3.468117 13 C 3.198070 4.419784 2.953777 9.960418 4.223934 14 C 4.643479 5.818234 2.463231 10.008118 5.715029 15 C 5.690858 6.889076 3.133062 10.287468 6.726609 16 C 4.972027 6.463538 1.301551 8.865629 6.189321 17 C 6.464038 8.097583 2.300816 7.744369 7.716452 18 C 5.741395 7.617623 1.376351 6.843714 7.045624 19 C 8.882928 11.095940 6.465034 1.159422 9.993410 20 C 6.221098 8.289316 2.455748 5.377765 7.516420 21 C 7.229931 9.255096 3.729633 4.819518 8.483121 22 C 7.972689 10.080327 4.867821 3.501363 9.181851 23 C 7.831323 10.037013 5.070820 2.586418 9.012328 24 C 6.911211 9.155790 4.228667 3.501534 8.108929 25 C 6.047581 8.245483 2.849234 4.820586 7.316591 26 C 3.620620 4.165662 4.409836 11.310035 4.258061 27 C 3.999989 4.543625 5.167241 11.523939 4.469537 28 C 4.962117 4.962521 6.509939 12.848236 5.123848 29 C 5.549405 5.068080 7.178519 13.908216 5.571875 30 C 5.279124 4.722367 6.658332 13.739681 5.397721 31 C 4.365596 4.258219 5.336280 12.502772 4.761096 32 H 2.094546 2.144705 6.883441 10.892644 1.077444 33 H 3.224353 2.147026 6.088844 12.467511 3.140560 34 H 3.498019 5.418136 1.960800 8.143183 4.745433 35 H 5.063217 5.866518 3.314885 10.914362 6.005698 36 H 7.351663 8.954623 3.340567 7.705718 8.582474 37 H 7.626003 9.512569 4.075952 5.620156 8.859122 38 H 8.842444 10.900127 5.825735 3.483232 10.019454 39 H 7.088659 9.347312 4.861778 3.484066 8.221081 40 H 5.504945 7.690637 2.492035 5.631934 6.768335 41 H 3.954020 4.919509 4.919192 10.748875 4.542397 42 H 6.460739 5.753880 8.246990 14.916049 6.337599 43 H 6.034394 5.190924 7.413505 14.629544 6.056108 44 H 3.283845 3.899633 3.763558 10.633519 4.107116 45 H 2.618763 4.195401 2.695795 8.930707 3.814725 46 H 5.622632 7.074993 2.924583 9.531946 6.711243 47 H 6.651821 7.841353 3.442860 10.486499 7.718122 48 H 5.879534 6.795514 4.132775 11.228139 6.760827 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439434 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866901 3.896908 2.549992 1.529058 0.000000 16 C 5.365660 2.892119 2.503784 1.499654 2.477765 17 C 7.054110 4.644537 4.772178 3.903883 4.682896 18 C 6.703041 4.263531 4.238302 3.656494 4.325982 19 C 10.730322 8.835799 8.880958 8.881368 9.192134 20 C 7.544455 5.242670 5.249701 4.912691 5.438174 21 C 8.531546 6.310134 6.508851 6.131032 6.725070 22 C 9.485617 7.381222 7.567786 7.321303 7.829383 23 C 9.563987 7.548522 7.584860 7.508281 7.869335 24 C 8.698214 6.686543 6.541146 6.558203 6.809133 25 C 7.652416 5.486385 5.286960 5.200041 5.508935 26 C 3.289900 2.527689 1.516851 2.516200 3.004243 27 C 4.023286 3.635919 2.525855 3.555030 3.567911 28 C 4.603747 4.771057 3.793516 4.696176 4.572025 29 C 4.615163 5.106177 4.334281 5.072601 5.081102 30 C 3.981995 4.383983 3.832053 4.406838 4.702397 31 C 3.266113 3.081877 2.546893 3.134104 3.707945 32 H 3.123195 4.454180 5.118824 6.635759 7.563460 33 H 1.077242 2.824330 3.702746 4.709143 5.898407 34 H 4.705319 2.636688 1.919508 2.479207 3.009011 35 H 4.634235 2.753525 2.157469 1.089601 2.153845 36 H 7.918666 5.584716 5.821915 4.936883 5.688577 37 H 8.707962 6.489833 6.815576 6.306848 7.009024 38 H 10.312019 8.254073 8.534786 8.253635 8.805212 39 H 9.001478 7.130648 6.869675 7.025294 7.144960 40 H 7.109791 4.979525 4.552080 4.566374 4.737740 41 H 4.532067 3.894881 2.722456 3.780314 3.654166 42 H 5.438547 6.153180 5.413634 6.115880 6.037343 43 H 4.437162 5.042141 4.676266 5.095443 5.453632 44 H 2.639061 1.086283 2.183297 2.663826 4.134524 45 H 3.272349 1.087347 2.157234 2.846552 4.213218 46 H 6.183953 4.175126 2.772161 2.157894 1.088367 47 H 6.752515 4.686126 3.498494 2.163429 1.088348 48 H 5.818485 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195447 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257944 6.734673 27 C 4.828073 7.187824 6.530113 10.533959 7.362849 28 C 6.071543 8.466845 7.874736 11.876808 8.739053 29 C 6.522949 8.911684 8.507786 12.898498 9.517755 30 C 5.829226 8.135195 7.910534 12.682026 9.047035 31 C 4.500165 6.782133 6.560223 11.426203 7.714650 32 H 7.059462 8.501940 7.733307 10.105437 8.039403 33 H 5.474008 7.182292 7.017419 11.440147 8.010588 34 H 2.469950 4.213734 3.203083 7.088034 3.802411 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756370 4.032717 2.677066 4.580232 2.144417 41 H 4.847870 7.102474 6.268466 9.800995 6.920231 42 H 7.580138 9.971446 9.579791 13.920801 10.586204 43 H 6.474691 8.684827 8.601670 13.554857 9.808983 44 H 3.044547 4.662503 4.599539 9.535205 5.743937 45 H 2.631903 3.929980 3.455313 7.854195 4.314585 46 H 2.745154 4.782293 4.140398 8.473122 5.014344 47 H 2.699078 4.526466 4.395810 9.382359 5.560921 48 H 3.427888 5.713592 5.374943 10.150538 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999348 7.884731 6.674159 27 C 8.706514 9.618794 9.369064 8.138633 7.046384 28 C 10.083504 11.000274 10.732594 9.483818 8.412470 29 C 10.820361 11.833877 11.693967 10.504740 9.356103 30 C 10.279672 11.387047 11.407481 10.316222 9.085437 31 C 8.923702 10.050471 10.126335 9.084723 7.825782 32 H 8.967072 9.530772 9.244720 8.346266 7.705385 33 H 8.978098 10.028413 10.214516 9.380135 8.252389 34 H 5.149010 6.027423 5.843903 4.703086 3.517491 35 H 6.802507 8.064228 8.377822 7.511468 6.139643 36 H 2.909786 4.235109 5.267326 5.289120 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286222 9.086850 8.704999 7.418148 6.423317 42 H 11.894916 12.899770 12.734091 11.525455 10.396538 43 H 10.990611 12.148195 12.253385 11.212082 9.951463 44 H 6.708029 7.877710 8.206490 7.445256 6.197435 45 H 5.310714 6.356139 6.568056 5.796464 4.630715 46 H 6.362613 7.338384 7.212625 6.061809 4.842096 47 H 6.749166 7.894678 8.044862 7.085375 5.784786 48 H 7.780644 8.868293 8.852746 7.736774 6.467230 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138009 5.136973 5.711868 6.258381 6.254000 33 H 3.394632 4.308580 4.738331 4.449558 3.558711 34 H 3.181729 3.591589 4.973239 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949921 4.039020 36 H 7.234982 8.256508 9.528799 9.938566 9.113646 37 H 8.326339 9.154235 10.513604 11.135863 10.472983 38 H 10.034452 10.646295 12.028685 12.830233 12.335266 39 H 8.100617 8.172253 9.469110 10.584161 10.535690 40 H 5.845246 6.097183 7.445389 8.444300 8.269842 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899037 4.197840 5.176414 5.237206 4.263611 45 H 3.443739 4.433328 5.668825 6.124738 5.451741 46 H 3.360049 3.611674 4.716555 5.485228 5.324345 47 H 3.995925 4.610999 5.522547 5.912970 5.448131 48 H 2.664143 3.038843 3.795242 4.214888 3.949861 31 32 33 34 35 31 C 0.000000 32 H 5.716692 0.000000 33 H 2.932547 4.152789 0.000000 34 H 4.416178 5.389068 5.246806 0.000000 35 H 2.804368 7.004370 4.399136 3.488493 0.000000 36 H 7.763774 9.349426 8.016249 5.250124 5.199813 37 H 9.098918 9.416164 9.050772 5.696621 6.828909 38 H 10.984138 10.352323 10.832824 7.057467 8.936648 39 H 9.376962 8.350225 9.752563 4.963615 8.038003 40 H 7.066946 7.169722 7.724427 2.690506 5.584989 41 H 3.358331 5.064337 5.007938 3.154419 4.414021 42 H 3.376739 6.941857 5.223336 6.904352 5.947248 43 H 2.129389 6.932643 3.785539 6.532424 4.530592 44 H 2.972104 5.153433 2.541024 3.533780 2.451124 45 H 4.130978 4.682552 3.704982 2.395648 3.255625 46 H 4.353299 7.438526 6.392392 2.552608 3.054035 47 H 4.500946 8.579553 6.691703 3.836886 2.508506 48 H 3.199564 7.594899 5.775305 3.652351 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175729 8.844705 10.138046 7.347804 5.422112 42 H 10.993771 12.213863 13.900900 11.566159 9.465816 43 H 9.610527 11.099369 13.062741 11.485297 9.182110 44 H 5.522491 6.719697 8.685206 7.982750 5.776835 45 H 4.826572 5.503558 7.206801 6.318124 4.271892 46 H 5.799914 6.801976 8.358396 6.287464 3.971030 47 H 5.429644 6.936463 8.818269 7.500075 5.133460 48 H 6.718185 8.072325 9.856949 7.990579 5.625223 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657838 6.246671 4.715724 0.000000 45 H 4.478367 7.181621 6.118491 1.767061 0.000000 46 H 3.371379 6.436883 6.187929 4.651676 4.332073 47 H 4.720076 6.816399 6.074737 4.766615 4.906494 48 H 3.315709 5.103968 4.705261 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389045 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6634106036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235581137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000027 -0.000009 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000164 0.000005743 0.000002319 2 9 0.000002908 0.000004311 0.000002052 3 9 -0.000002858 -0.000002473 -0.000001244 4 8 -0.000001030 -0.000001412 -0.000000701 5 7 0.000004573 -0.000001583 0.000000207 6 7 0.000004599 -0.000003652 -0.000000816 7 7 0.000007860 -0.000003177 -0.000000341 8 7 -0.000001316 0.000001260 0.000000213 9 7 -0.000003610 -0.000007577 -0.000003314 10 6 0.000006213 -0.000004545 -0.000001230 11 6 0.000006656 -0.000001005 0.000000372 12 6 0.000003252 0.000000691 0.000000653 13 6 0.000000093 0.000000841 0.000000416 14 6 -0.000001096 0.000003163 0.000001078 15 6 -0.000004107 0.000003397 0.000000781 16 6 -0.000000979 0.000003325 0.000001189 17 6 -0.000000258 0.000004168 0.000001554 18 6 -0.000001244 0.000001760 0.000000609 19 6 -0.000003346 -0.000005861 -0.000002803 20 6 -0.000001608 -0.000000232 -0.000000325 21 6 -0.000000870 -0.000000006 -0.000000039 22 6 -0.000001354 -0.000001908 -0.000000865 23 6 -0.000002641 -0.000004051 -0.000001842 24 6 -0.000003455 -0.000004270 -0.000002016 25 6 -0.000002948 -0.000002385 -0.000001285 26 6 0.000000133 0.000000789 0.000000396 27 6 -0.000001292 -0.000000891 -0.000000546 28 6 -0.000001384 -0.000000724 -0.000000634 29 6 -0.000000103 0.000000966 0.000000480 30 6 0.000001364 0.000002744 0.000001219 31 6 0.000001453 0.000002681 0.000001119 32 1 0.000006612 -0.000006846 -0.000001828 33 1 0.000006845 0.000000943 0.000001105 34 1 -0.000001389 -0.000001207 -0.000000616 35 1 -0.000000082 0.000004822 0.000001848 36 1 0.000000141 0.000004931 0.000001905 37 1 0.000000179 0.000001616 0.000000634 38 1 -0.000000772 -0.000001688 -0.000000783 39 1 -0.000004511 -0.000005908 -0.000002827 40 1 -0.000003574 -0.000002544 -0.000001437 41 1 -0.000002311 -0.000002346 -0.000001146 42 1 -0.000000212 0.000001024 0.000000393 43 1 0.000002450 0.000004184 0.000001910 44 1 0.000004229 0.000002416 0.000001455 45 1 0.000003158 0.000000050 0.000000388 46 1 -0.000005131 0.000001789 0.000000084 47 1 -0.000005085 0.000005126 0.000001396 48 1 -0.000004318 0.000003548 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007860 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000058 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= -8.46D-11 DEPred=-2.57D-11 R= 3.29D+00 Trust test= 3.29D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-5.91985814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47921 0.52079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 -0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 0.00000 -0.00000 2.72590 R10 2.49243 0.00000 -0.00000 0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 -0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 -0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92502 0.00000 -0.00000 0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.242259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902629 8.103291 6.707136 2 9 0 -1.697547 11.031068 3.033317 3 9 0 2.321376 9.169076 -0.073995 4 8 0 1.177220 8.315208 4.492728 5 7 0 1.079584 11.286790 4.980642 6 7 0 2.365592 11.070331 5.324572 7 7 0 2.158123 13.025402 4.211691 8 7 0 -0.480595 7.326324 6.511785 9 7 0 3.577260 4.015143 12.028407 10 6 0 2.968210 12.140244 4.843186 11 6 0 0.976818 12.448667 4.315882 12 6 0 0.046924 10.313853 5.240962 13 6 0 0.063461 9.133610 4.239664 14 6 0 -1.258227 8.319402 4.395990 15 6 0 -1.262756 7.089751 3.487168 16 6 0 -1.428024 7.895495 5.824428 17 6 0 -2.170550 7.374870 8.072378 18 6 0 -0.877248 7.027815 7.795491 19 6 0 2.820837 4.525219 11.312931 20 6 0 0.069065 6.385242 8.712452 21 6 0 -0.209548 6.270300 10.078507 22 6 0 0.686228 5.659427 10.933963 23 6 0 1.889848 5.153193 10.432461 24 6 0 2.181547 5.265149 9.070332 25 6 0 1.275837 5.875766 8.223203 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221437 9.171284 1.995199 28 6 0 1.317941 9.627574 0.693815 29 6 0 0.424517 10.533182 0.153488 30 6 0 -0.603798 11.000361 0.960237 31 6 0 -0.697585 10.542472 2.259113 32 1 0 4.028976 12.289549 4.958811 33 1 0 0.036848 12.824720 3.947792 34 1 0 0.991240 7.853617 5.328405 35 1 0 -2.085157 8.975309 4.125428 36 1 0 -2.727364 7.232281 8.982123 37 1 0 -1.127903 6.671739 10.482415 38 1 0 0.464214 5.577260 11.987850 39 1 0 3.110970 4.872893 8.683927 40 1 0 1.495142 5.957203 7.169203 41 1 0 1.937581 8.464201 2.381887 42 1 0 0.535072 10.864572 -0.868055 43 1 0 -1.328203 11.713680 0.596317 44 1 0 -0.907542 10.831564 5.209659 45 1 0 0.199260 9.921151 6.243409 46 1 0 -0.412456 6.452169 3.721737 47 1 0 -2.178383 6.518449 3.627676 48 1 0 -1.197894 7.387582 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646900 4.215455 4.784679 0.000000 5 N 5.382701 3.401459 5.619263 3.012954 0.000000 6 N 6.202335 4.664814 5.723745 3.113662 1.348688 7 N 7.487699 4.498014 5.767583 4.819448 2.185705 8 N 2.551095 5.225499 7.390486 2.793355 4.523698 9 N 9.328335 12.568152 13.213948 9.002067 10.430064 10 C 7.364649 5.125933 5.781427 4.238085 2.077062 11 C 6.296864 3.287369 5.642214 4.142091 1.342544 12 C 3.966878 2.903666 5.893421 2.414954 1.442483 13 C 3.993453 2.856006 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752951 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301273 17 C 1.711847 6.243688 9.474174 4.990560 5.951917 18 C 2.538372 6.275127 8.760423 4.097128 5.467306 19 C 8.171536 11.458353 12.307597 7.973748 9.425958 20 C 3.975418 7.546999 9.488113 4.770623 6.242814 21 C 4.688143 8.632135 10.857338 6.107839 7.267411 22 C 6.059573 9.846680 11.669040 6.984536 8.201461 23 C 6.748997 10.107728 11.256072 6.766580 8.246204 24 C 6.283995 9.205365 9.943788 5.591600 7.362068 25 C 4.971911 7.896396 8.987911 4.458368 6.311252 26 C 5.204202 2.363694 3.615463 2.349699 2.869736 27 C 6.352234 3.613440 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021672 4.602901 29 C 7.741096 3.611712 2.347469 4.931022 4.929346 30 C 6.834068 2.344118 3.602760 4.781272 4.368005 31 C 5.531431 1.355745 4.055088 3.669419 3.334525 32 H 8.284235 6.171254 6.162985 4.913769 3.115271 33 H 6.208574 2.657363 5.895555 4.683279 2.125866 34 H 4.138291 4.753231 5.717134 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011225 36 H 2.442323 7.132994 10.547712 6.047576 6.851551 37 H 4.410411 8.649699 11.382970 6.625022 7.512735 38 H 6.752955 10.705181 12.721569 8.011341 9.059712 39 H 7.106796 9.642321 9.786820 5.758044 7.679773 40 H 4.915240 7.283057 7.966349 3.581170 5.776416 41 H 6.501205 4.497481 2.583701 2.248555 3.931500 42 H 8.765043 4.498112 2.587686 5.970729 5.889144 43 H 7.270202 2.557605 4.499306 5.745326 5.020157 44 H 3.696794 2.323870 6.411457 3.345485 2.051426 45 H 3.625103 3.890307 6.706608 2.569113 2.057796 46 H 4.223715 4.805382 5.409530 2.567569 5.213884 47 H 3.538266 4.576920 6.401252 3.903425 5.931437 48 H 4.648446 3.724791 4.678698 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688255 0.000000 9 N 9.807406 12.012484 7.606789 0.000000 10 C 1.318938 1.355924 6.152423 10.863500 0.000000 11 C 2.201354 1.318697 5.760593 11.720481 2.082982 12 C 2.440382 3.587346 3.289164 9.909916 3.468117 13 C 3.198080 4.419778 2.953779 9.960422 4.223938 14 C 4.643483 5.818234 2.463230 10.008116 5.715032 15 C 5.690868 6.889071 3.133057 10.287455 6.726614 16 C 4.972017 6.463537 1.301552 8.865628 6.189313 17 C 6.464011 8.097581 2.300816 7.744369 7.716432 18 C 5.741375 7.617621 1.376351 6.843714 7.045607 19 C 8.882914 11.095941 6.465033 1.159422 9.993394 20 C 6.221078 8.289314 2.455748 5.377765 7.516402 21 C 7.229905 9.255095 3.729633 4.819518 8.483099 22 C 7.972666 10.080327 4.867821 3.501363 9.181830 23 C 7.831308 10.037013 5.070819 2.586418 9.012311 24 C 6.911203 9.155789 4.228666 3.501534 8.108917 25 C 6.047572 8.245481 2.849232 4.820586 7.316579 26 C 3.620650 4.165661 4.409836 11.310035 4.258083 27 C 4.000024 4.543616 5.167237 11.523930 4.469560 28 C 4.962160 4.962520 6.509935 12.848225 5.123883 29 C 5.549451 5.068093 7.178516 13.908211 5.571919 30 C 5.279166 4.722389 6.658333 13.739683 5.397764 31 C 4.365630 4.258236 5.336282 12.502777 4.761130 32 H 2.094546 2.144705 6.883426 10.892613 1.077444 33 H 3.224353 2.147027 6.088855 12.467538 3.140560 34 H 3.498014 5.418121 1.960797 8.143182 4.745421 35 H 5.063223 5.866526 3.314886 10.914362 6.005706 36 H 7.351633 8.954622 3.340567 7.705719 8.582451 37 H 7.625972 9.512569 4.075953 5.620156 8.859096 38 H 8.842417 10.900128 5.825735 3.483232 10.019430 39 H 7.088659 9.347310 4.861776 3.484065 8.221074 40 H 5.504945 7.690634 2.492033 5.631934 6.768329 41 H 3.954049 4.919490 4.919186 10.748861 4.542409 42 H 6.460787 5.753895 8.246987 14.916042 6.337647 43 H 6.034435 5.190955 7.413507 14.629550 6.056154 44 H 3.283842 3.899637 3.763578 10.633550 4.107116 45 H 2.618754 4.195402 2.695803 8.930734 3.814720 46 H 5.622637 7.074979 2.924578 9.531931 6.711241 47 H 6.651826 7.841352 3.442851 10.486479 7.718126 48 H 5.879553 6.795511 4.132772 11.228127 6.760840 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439423 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054119 4.644538 4.772176 3.903883 4.682897 18 C 6.703049 4.263539 4.238303 3.656494 4.325979 19 C 10.730336 8.835818 8.880962 8.881366 9.192122 20 C 7.544465 5.242682 5.249704 4.912690 5.438167 21 C 8.531560 6.310146 6.508853 6.131032 6.725064 22 C 9.485632 7.381237 7.567789 7.321302 7.829375 23 C 9.564000 7.548540 7.584863 7.508279 7.869324 24 C 8.698224 6.686562 6.541149 6.558200 6.809120 25 C 7.652424 5.486402 5.286964 5.200038 5.508923 26 C 3.289887 2.527690 1.516852 2.516199 3.004240 27 C 4.023263 3.635920 2.525856 3.555029 3.567907 28 C 4.603727 4.771059 3.793516 4.696174 4.572019 29 C 4.615153 5.106179 4.334281 5.072600 5.081095 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081879 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118831 6.635763 7.563468 33 H 1.077242 2.824330 3.702727 4.709139 5.898391 34 H 4.705305 2.636691 1.919509 2.479205 3.009010 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918677 5.584716 5.821914 4.936883 5.688578 37 H 8.707977 6.489841 6.815577 6.306849 7.009022 38 H 10.312036 8.254087 8.534789 8.253635 8.805205 39 H 9.001487 7.130668 6.869679 7.025291 7.144945 40 H 7.109796 4.979543 4.552084 4.566370 4.737726 41 H 4.532039 3.894882 2.722456 3.780313 3.654164 42 H 5.438538 6.153183 5.413634 6.115879 6.037336 43 H 4.437172 5.042143 4.676266 5.095442 5.453625 44 H 2.639066 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213215 46 H 6.183937 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257944 6.734673 27 C 4.828071 7.187821 6.530109 10.533951 7.362844 28 C 6.071541 8.466843 7.874732 11.876798 8.739047 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047038 31 C 4.500166 6.782136 6.560226 11.426208 7.714654 32 H 7.059451 8.501911 7.733281 10.105407 8.039375 33 H 5.474017 7.182317 7.017440 11.440173 8.010611 34 H 2.469946 4.213728 3.203078 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677066 4.580232 2.144417 41 H 4.847867 7.102469 6.268458 9.800982 6.920221 42 H 7.580137 9.971446 9.579790 13.920794 10.586201 43 H 6.474692 8.684831 8.601674 13.554863 9.808988 44 H 3.044560 4.662519 4.599560 9.535236 5.743962 45 H 2.631896 3.929970 3.455317 7.854221 4.314600 46 H 2.745155 4.782295 4.140395 8.473107 5.014337 47 H 2.699076 4.526465 4.395803 9.382340 5.560909 48 H 3.427887 5.713592 5.374940 10.150527 6.475025 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999349 7.884730 6.674158 27 C 8.706508 9.618788 9.369057 8.138625 7.046377 28 C 10.083499 11.000267 10.732586 9.483808 8.412462 29 C 10.820360 11.833876 11.693963 10.504734 9.356098 30 C 10.279676 11.387051 11.407483 10.316222 9.085437 31 C 8.923707 10.050477 10.126340 9.084726 7.825785 32 H 8.967035 9.530735 9.244690 8.346244 7.705364 33 H 8.978129 10.028444 10.214542 9.380153 8.252405 34 H 5.149005 6.027419 5.843901 4.703086 3.517491 35 H 6.802509 8.064230 8.377823 7.511467 6.139642 36 H 2.909788 4.235111 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286212 9.086838 8.704986 7.418136 6.423306 42 H 11.894915 12.899767 12.734085 11.525448 10.396532 43 H 10.990618 12.148202 12.253390 11.212084 9.951464 44 H 6.708055 7.877739 8.206520 7.445284 6.197462 45 H 5.310726 6.356156 6.568080 5.796491 4.630739 46 H 6.362607 7.338375 7.212611 6.061793 4.842083 47 H 6.749156 7.894665 8.044845 7.085355 5.784768 48 H 7.780640 8.868286 8.852737 7.736763 6.467220 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138038 5.137008 5.711919 6.258440 6.254054 33 H 3.394598 4.308533 4.738281 4.449513 3.558679 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234982 8.256504 9.528797 9.938566 9.113650 37 H 8.326341 9.154231 10.513600 11.135864 10.472989 38 H 10.034453 10.646289 12.028679 12.830232 12.335271 39 H 8.100616 8.172244 9.469099 10.584153 10.535689 40 H 5.845244 6.097176 7.445379 8.444293 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237201 4.263606 45 H 3.443740 4.433332 5.668830 6.124742 5.451743 46 H 3.360042 3.611666 4.716544 5.485216 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664141 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716732 0.000000 33 H 2.932522 4.152789 0.000000 34 H 4.416178 5.389056 5.246792 0.000000 35 H 2.804369 7.004380 4.399139 3.488491 0.000000 36 H 7.763777 9.349392 8.016279 5.250117 5.199814 37 H 9.098925 9.416123 9.050807 5.696614 6.828913 38 H 10.984145 10.352282 10.832860 7.057461 8.936650 39 H 9.376964 8.350210 9.752576 4.963617 8.038001 40 H 7.066946 7.169710 7.724435 2.690509 5.584986 41 H 3.358331 5.064361 5.007891 3.154416 4.414022 42 H 3.376739 6.941923 5.223293 6.904350 5.947250 43 H 2.129389 6.932701 3.785519 6.532424 4.530593 44 H 2.972099 5.153432 2.541033 3.533786 2.451126 45 H 4.130979 4.682545 3.704990 2.395655 3.255614 46 H 4.353292 7.438527 6.392369 2.552607 3.054035 47 H 4.500943 8.579558 6.691695 3.836882 2.508507 48 H 3.199557 7.594919 5.775281 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175723 8.844696 10.138035 7.347791 5.422101 42 H 10.993772 12.213864 13.900898 11.566149 9.465808 43 H 9.610532 11.099379 13.062750 11.485297 9.182109 44 H 5.522507 6.719722 8.685235 7.982778 5.776859 45 H 4.826562 5.503563 7.206815 6.318155 4.271918 46 H 5.799917 6.801973 8.358387 6.287445 3.971013 47 H 5.429644 6.936458 8.818257 7.500052 5.133439 48 H 6.718185 8.072323 9.856943 7.990566 5.625211 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715719 0.000000 45 H 4.478372 7.181625 6.118493 1.767061 0.000000 46 H 3.371372 6.436870 6.187919 4.651680 4.332074 47 H 4.720075 6.816393 6.074732 4.766620 4.906488 48 H 3.315713 5.103960 4.705251 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630499831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231975023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000017 0.000005 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1268 224. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000138 0.000005774 0.000002253 2 9 0.000002921 0.000004347 0.000002037 3 9 -0.000002823 -0.000002481 -0.000001297 4 8 -0.000001096 -0.000001355 -0.000000644 5 7 0.000004842 -0.000001155 0.000000020 6 7 0.000004800 -0.000003853 -0.000000892 7 7 0.000007340 -0.000003154 -0.000000303 8 7 -0.000001425 0.000001272 0.000000322 9 7 -0.000003681 -0.000007510 -0.000003367 10 6 0.000006300 -0.000004855 -0.000001088 11 6 0.000006548 -0.000000842 0.000000366 12 6 0.000003153 0.000000529 0.000000619 13 6 0.000000275 0.000000738 0.000000321 14 6 -0.000001157 0.000003205 0.000001137 15 6 -0.000004116 0.000003433 0.000000842 16 6 -0.000000980 0.000003233 0.000001148 17 6 -0.000000250 0.000004115 0.000001516 18 6 -0.000001119 0.000001735 0.000000604 19 6 -0.000003169 -0.000006001 -0.000002639 20 6 -0.000001638 -0.000000219 -0.000000282 21 6 -0.000000876 -0.000000001 -0.000000126 22 6 -0.000001424 -0.000001856 -0.000000890 23 6 -0.000002701 -0.000004006 -0.000001907 24 6 -0.000003472 -0.000004252 -0.000002098 25 6 -0.000002943 -0.000002378 -0.000001274 26 6 0.000000187 0.000000841 0.000000337 27 6 -0.000001287 -0.000000900 -0.000000522 28 6 -0.000001380 -0.000000805 -0.000000439 29 6 -0.000000098 0.000001021 0.000000378 30 6 0.000001365 0.000002771 0.000001207 31 6 0.000001414 0.000002674 0.000001199 32 1 0.000006702 -0.000006805 -0.000001848 33 1 0.000006971 0.000000880 0.000001198 34 1 -0.000001353 -0.000001192 -0.000000626 35 1 -0.000000125 0.000004831 0.000001852 36 1 0.000000143 0.000004943 0.000001944 37 1 0.000000186 0.000001616 0.000000648 38 1 -0.000000772 -0.000001697 -0.000000735 39 1 -0.000004486 -0.000005910 -0.000002827 40 1 -0.000003561 -0.000002551 -0.000001410 41 1 -0.000002360 -0.000002305 -0.000001184 42 1 -0.000000214 0.000001036 0.000000372 43 1 0.000002443 0.000004192 0.000001920 44 1 0.000004120 0.000002388 0.000001412 45 1 0.000003190 0.000000074 0.000000426 46 1 -0.000005135 0.000001784 0.000000083 47 1 -0.000005082 0.000005109 0.000001379 48 1 -0.000004317 0.000003541 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007510 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000023 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= 2.55D-11 DEPred=-2.24D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.83602840D-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= 2.22221172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 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A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 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-0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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=-3.742734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902632 8.103281 6.707130 2 9 0 -1.697539 11.031073 3.033328 3 9 0 2.321372 9.169081 -0.074001 4 8 0 1.177220 8.315194 4.492721 5 7 0 1.079589 11.286782 4.980639 6 7 0 2.365604 11.070317 5.324540 7 7 0 2.158113 13.025406 4.211694 8 7 0 -0.480596 7.326321 6.511783 9 7 0 3.577259 4.015161 12.028420 10 6 0 2.968213 12.140238 4.843158 11 6 0 0.976810 12.448670 4.315900 12 6 0 0.046935 10.313842 5.240965 13 6 0 0.063465 9.133602 4.239662 14 6 0 -1.258227 8.319399 4.395988 15 6 0 -1.262760 7.089750 3.487164 16 6 0 -1.428025 7.895490 5.824425 17 6 0 -2.170554 7.374862 8.072373 18 6 0 -0.877251 7.027810 7.795489 19 6 0 2.820836 4.525233 11.312941 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209554 6.270298 10.078506 22 6 0 0.686222 5.659430 10.933965 23 6 0 1.889847 5.153201 10.432468 24 6 0 2.181550 5.265159 9.070340 25 6 0 1.275839 5.875771 8.223207 26 6 0 0.192926 9.629564 2.812042 27 6 0 1.221436 9.171283 1.995195 28 6 0 1.317939 9.627579 0.693813 29 6 0 0.424518 10.533194 0.153493 30 6 0 -0.603793 11.000372 0.960246 31 6 0 -0.697580 10.542477 2.259120 32 1 0 4.028981 12.289540 4.958764 33 1 0 0.036833 12.824729 3.947834 34 1 0 0.991242 7.853605 5.328399 35 1 0 -2.085155 8.975309 4.125427 36 1 0 -2.727370 7.232271 8.982117 37 1 0 -1.127912 6.671733 10.482411 38 1 0 0.464205 5.577261 11.987852 39 1 0 3.110975 4.872908 8.683938 40 1 0 1.495147 5.957210 7.169209 41 1 0 1.937578 8.464194 2.381879 42 1 0 0.535073 10.864589 -0.868048 43 1 0 -1.328196 11.713697 0.596332 44 1 0 -0.907533 10.831551 5.209671 45 1 0 0.199279 9.921136 6.243410 46 1 0 -0.412464 6.452163 3.721732 47 1 0 -2.178391 6.518452 3.627670 48 1 0 -1.197896 7.387582 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646903 4.215455 4.784679 0.000000 5 N 5.382707 3.401448 5.619259 3.012961 0.000000 6 N 6.202352 4.664796 5.723714 3.113660 1.348688 7 N 7.487701 4.497996 5.767589 4.819463 2.185704 8 N 2.551095 5.225494 7.390490 2.793356 4.523697 9 N 9.328335 12.568142 13.213960 9.002068 10.430055 10 C 7.364661 5.125912 5.781404 4.238091 2.077062 11 C 6.296861 3.287357 5.642231 4.142107 1.342544 12 C 3.966883 2.903664 5.893420 2.414955 1.442483 13 C 3.993456 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822639 15 C 3.752947 3.991118 5.463654 2.909702 5.033106 16 C 1.731130 4.206511 7.104325 2.955823 4.301275 17 C 1.711847 6.243684 9.474177 4.990563 5.951922 18 C 2.538372 6.275122 8.760428 4.097131 5.467307 19 C 8.171536 11.458344 12.307609 7.973749 9.425950 20 C 3.975418 7.546991 9.488120 4.770625 6.242812 21 C 4.688142 8.632126 10.857345 6.107843 7.267411 22 C 6.059573 9.846671 11.669048 6.984540 8.201459 23 C 6.748997 10.107718 11.256083 6.766582 8.246197 24 C 6.283996 9.205357 9.943799 5.591600 7.362059 25 C 4.971912 7.896389 8.987919 4.458367 6.311244 26 C 5.204203 2.363694 3.615463 2.349699 2.869732 27 C 6.352235 3.613441 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602895 29 C 7.741096 3.611712 2.347469 4.931022 4.929336 30 C 6.834067 2.344119 3.602760 4.781272 4.367993 31 C 5.531431 1.355745 4.055088 3.669419 3.334514 32 H 8.284251 6.171230 6.162948 4.913773 3.115271 33 H 6.208562 2.657361 5.895594 4.683298 2.125866 34 H 4.138296 4.753230 5.717137 0.972631 3.451877 35 H 2.844977 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132989 10.547715 6.047580 6.851556 37 H 4.410409 8.649691 11.382976 6.625028 7.512739 38 H 6.752954 10.705171 12.721578 8.011345 9.059711 39 H 7.106796 9.642312 9.786831 5.758041 7.679761 40 H 4.915242 7.283051 7.966358 3.581167 5.776406 41 H 6.501207 4.497481 2.583701 2.248555 3.931502 42 H 8.765042 4.498112 2.587686 5.970729 5.889133 43 H 7.270200 2.557605 4.499306 5.745326 5.020143 44 H 3.696791 2.323873 6.411461 3.345485 2.051426 45 H 3.625118 3.890308 6.706605 2.569110 2.057796 46 H 4.223711 4.805385 5.409537 2.567568 5.213887 47 H 3.538260 4.576921 6.401255 3.903424 5.931436 48 H 4.648443 3.724796 4.678699 3.272049 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850558 6.688256 0.000000 9 N 9.807412 12.012481 7.606790 0.000000 10 C 1.318938 1.355924 6.152429 10.863508 0.000000 11 C 2.201354 1.318696 5.760590 11.720468 2.082982 12 C 2.440383 3.587346 3.289157 9.909900 3.468117 13 C 3.198073 4.419782 2.953778 9.960419 4.223935 14 C 4.643480 5.818234 2.463231 10.008117 5.715029 15 C 5.690861 6.889074 3.133061 10.287465 6.726610 16 C 4.972025 6.463538 1.301552 8.865629 6.189319 17 C 6.464032 8.097583 2.300816 7.744369 7.716448 18 C 5.741390 7.617623 1.376351 6.843714 7.045620 19 C 8.882922 11.095938 6.465033 1.159422 9.993403 20 C 6.221092 8.289315 2.455748 5.377766 7.516415 21 C 7.229925 9.255097 3.729633 4.819518 8.483117 22 C 7.972683 10.080328 4.867821 3.501363 9.181846 23 C 7.831317 10.037012 5.070820 2.586418 9.012321 24 C 6.911205 9.155787 4.228666 3.501534 8.108922 25 C 6.047576 8.245479 2.849233 4.820586 7.316585 26 C 3.620628 4.165661 4.409836 11.310034 4.258067 27 C 3.999999 4.543622 5.167239 11.523936 4.469543 28 C 4.962129 4.962521 6.509938 12.848232 5.123858 29 C 5.549418 5.068083 7.178518 13.908214 5.571887 30 C 5.279135 4.722372 6.658333 13.739681 5.397733 31 C 4.365605 4.258223 5.336280 12.502773 4.761105 32 H 2.094546 2.144705 6.883437 10.892632 1.077444 33 H 3.224353 2.147026 6.088847 12.467517 3.140560 34 H 3.498018 5.418132 1.960799 8.143182 4.745429 35 H 5.063219 5.866520 3.314885 10.914362 6.005700 36 H 7.351656 8.954624 3.340567 7.705718 8.582469 37 H 7.625997 9.512572 4.075953 5.620156 8.859118 38 H 8.842438 10.900129 5.825735 3.483232 10.019449 39 H 7.088654 9.347306 4.861777 3.484066 8.221074 40 H 5.504940 7.690632 2.492034 5.631934 6.768329 41 H 3.954028 4.919504 4.919190 10.748870 4.542400 42 H 6.460752 5.753883 8.246989 14.916047 6.337612 43 H 6.034405 5.190932 7.413505 14.629545 6.056120 44 H 3.283844 3.899634 3.763564 10.633526 4.107116 45 H 2.618760 4.195402 2.695797 8.930713 3.814723 46 H 5.622633 7.074988 2.924582 9.531943 6.711242 47 H 6.651822 7.841353 3.442858 10.486495 7.718123 48 H 5.879540 6.795513 4.132775 11.228137 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365661 2.892120 2.503784 1.499654 2.477765 17 C 7.054114 4.644538 4.772178 3.903883 4.682896 18 C 6.703044 4.263533 4.238303 3.656494 4.325982 19 C 10.730324 8.835803 8.880959 8.881367 9.192132 20 C 7.544458 5.242673 5.249702 4.912691 5.438173 21 C 8.531552 6.310138 6.508852 6.131032 6.725068 22 C 9.485621 7.381226 7.567787 7.321303 7.829381 23 C 9.563990 7.548526 7.584860 7.508280 7.869333 24 C 8.698214 6.686546 6.541146 6.558202 6.809130 25 C 7.652416 5.486388 5.286960 5.200040 5.508932 26 C 3.289897 2.527690 1.516852 2.516200 3.004242 27 C 4.023279 3.635920 2.525856 3.555029 3.567910 28 C 4.603741 4.771058 3.793516 4.696175 4.572023 29 C 4.615160 5.106177 4.334281 5.072601 5.081100 30 C 3.981995 4.383984 3.832053 4.406838 4.702395 31 C 3.266113 3.081878 2.546893 3.134103 3.707944 32 H 3.123195 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824330 3.702741 4.709142 5.898402 34 H 4.705315 2.636689 1.919508 2.479206 3.009011 35 H 4.634236 2.753525 2.157469 1.089601 2.153845 36 H 7.918671 5.584717 5.821915 4.936883 5.688577 37 H 8.707969 6.489837 6.815578 6.306849 7.009023 38 H 10.312025 8.254078 8.534788 8.253635 8.805210 39 H 9.001476 7.130650 6.869674 7.025293 7.144957 40 H 7.109789 4.979527 4.552079 4.566373 4.737737 41 H 4.532059 3.894882 2.722456 3.780314 3.654165 42 H 5.438544 6.153181 5.413634 6.115880 6.037341 43 H 4.437164 5.042141 4.676266 5.095443 5.453630 44 H 2.639062 1.086283 2.183297 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183948 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257943 6.734673 27 C 4.828073 7.187823 6.530112 10.533956 7.362848 28 C 6.071542 8.466845 7.874735 11.876805 8.739051 29 C 6.522949 8.911684 8.507785 12.898496 9.517754 30 C 5.829227 8.135196 7.910535 12.682026 9.047036 31 C 4.500165 6.782134 6.560224 11.426204 7.714651 32 H 7.059459 8.501933 7.733299 10.105426 8.039395 33 H 5.474011 7.182300 7.017426 11.440153 8.010595 34 H 2.469949 4.213732 3.203082 7.088033 3.802410 35 H 2.117645 4.259942 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718415 2.721980 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032717 2.677066 4.580232 2.144417 41 H 4.847869 7.102473 6.268463 9.800991 6.920228 42 H 7.580138 9.971446 9.579791 13.920798 10.586203 43 H 6.474691 8.684829 8.601671 13.554858 9.808985 44 H 3.044551 4.662508 4.599545 9.535213 5.743944 45 H 2.631901 3.929978 3.455314 7.854201 4.314589 46 H 2.745155 4.782293 4.140398 8.473119 5.014343 47 H 2.699077 4.526464 4.395807 9.382354 5.560917 48 H 3.427888 5.713592 5.374943 10.150536 6.475029 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053781 8.999348 7.884729 6.674158 27 C 8.706513 9.618793 9.369062 8.138629 7.046381 28 C 10.083503 11.000272 10.732592 9.483814 8.412467 29 C 10.820361 11.833877 11.693965 10.504737 9.356101 30 C 10.279674 11.387049 11.407481 10.316221 9.085436 31 C 8.923704 10.050473 10.126336 9.084723 7.825782 32 H 8.967063 9.530762 9.244710 8.346256 7.705376 33 H 8.978108 10.028422 10.214523 9.380137 8.252392 34 H 5.149009 6.027422 5.843902 4.703085 3.517490 35 H 6.802508 8.064228 8.377822 7.511467 6.139643 36 H 2.909786 4.235109 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286220 9.086847 8.704995 7.418144 6.423313 42 H 11.894916 12.899769 12.734089 11.525452 10.396536 43 H 10.990614 12.148197 12.253386 11.212081 9.951462 44 H 6.708037 7.877718 8.206497 7.445262 6.197441 45 H 5.310718 6.356144 6.568061 5.796469 4.630719 46 H 6.362612 7.338382 7.212622 6.061806 4.842094 47 H 6.749162 7.894674 8.044858 7.085370 5.784782 48 H 7.780643 8.868291 8.852744 7.736772 6.467229 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138017 5.136982 5.711882 6.258397 6.254015 33 H 3.394623 4.308567 4.738317 4.449545 3.558701 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234982 8.256507 9.528799 9.938566 9.113648 37 H 8.326341 9.154235 10.513604 11.135864 10.472986 38 H 10.034453 10.646294 12.028684 12.830233 12.335268 39 H 8.100615 8.172249 9.469105 10.584157 10.535688 40 H 5.845244 6.097179 7.445385 8.444296 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197840 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668827 6.124739 5.451742 46 H 3.360046 3.611671 4.716551 5.485224 5.324342 47 H 3.995925 4.610998 5.522546 5.912969 5.448130 48 H 2.664143 3.038842 3.795241 4.214885 3.949858 31 32 33 34 35 31 C 0.000000 32 H 5.716703 0.000000 33 H 2.932540 4.152789 0.000000 34 H 4.416178 5.389065 5.246802 0.000000 35 H 2.804369 7.004373 4.399137 3.488492 0.000000 36 H 7.763775 9.349418 8.016259 5.250122 5.199813 37 H 9.098921 9.416156 9.050784 5.696620 6.828911 38 H 10.984140 10.352313 10.832835 7.057466 8.936648 39 H 9.376960 8.350215 9.752563 4.963614 8.038002 40 H 7.066944 7.169713 7.724426 2.690505 5.584988 41 H 3.358331 5.064344 5.007925 3.154418 4.414021 42 H 3.376739 6.941875 5.223324 6.904351 5.947249 43 H 2.129389 6.932659 3.785533 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533781 2.451125 45 H 4.130978 4.682550 3.704984 2.395650 3.255622 46 H 4.353297 7.438525 6.392385 2.552608 3.054035 47 H 4.500946 8.579554 6.691700 3.836884 2.508506 48 H 3.199562 7.594904 5.775298 3.652352 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263482 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175728 8.844703 10.138044 7.347799 5.422107 42 H 10.993772 12.213865 13.900900 11.566155 9.465812 43 H 9.610529 11.099373 13.062744 11.485295 9.182109 44 H 5.522497 6.719706 8.685215 7.982755 5.776839 45 H 4.826571 5.503562 7.206806 6.318130 4.271895 46 H 5.799915 6.801975 8.358394 6.287461 3.971027 47 H 5.429643 6.936460 8.818265 7.500070 5.133456 48 H 6.718184 8.072325 9.856948 7.990577 5.625221 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246669 4.715723 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371376 6.436878 6.187926 4.651677 4.332074 47 H 4.720075 6.816397 6.074736 4.766617 4.906492 48 H 3.315710 5.103965 4.705258 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633193205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234668328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000012 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2028 998. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000135 0.000005773 0.000002271 2 9 0.000002940 0.000004321 0.000002028 3 9 -0.000002806 -0.000002489 -0.000001296 4 8 -0.000001073 -0.000001371 -0.000000669 5 7 0.000004717 -0.000001409 0.000000123 6 7 0.000004503 -0.000003670 -0.000000868 7 7 0.000007664 -0.000003102 -0.000000406 8 7 -0.000001454 0.000001302 0.000000289 9 7 -0.000003695 -0.000007519 -0.000003393 10 6 0.000006333 -0.000004711 -0.000001115 11 6 0.000006575 -0.000001107 0.000000448 12 6 0.000003292 0.000000669 0.000000624 13 6 0.000000169 0.000000835 0.000000319 14 6 -0.000001137 0.000003208 0.000001087 15 6 -0.000004116 0.000003418 0.000000813 16 6 -0.000000909 0.000003242 0.000001153 17 6 -0.000000243 0.000004134 0.000001592 18 6 -0.000001127 0.000001735 0.000000544 19 6 -0.000003072 -0.000006048 -0.000002538 20 6 -0.000001630 -0.000000234 -0.000000290 21 6 -0.000000862 0.000000005 -0.000000126 22 6 -0.000001484 -0.000001837 -0.000000843 23 6 -0.000002754 -0.000003984 -0.000001931 24 6 -0.000003449 -0.000004250 -0.000002174 25 6 -0.000002999 -0.000002353 -0.000001282 26 6 0.000000119 0.000000843 0.000000349 27 6 -0.000001355 -0.000000865 -0.000000448 28 6 -0.000001375 -0.000000769 -0.000000530 29 6 -0.000000115 0.000001011 0.000000402 30 6 0.000001332 0.000002750 0.000001283 31 6 0.000001505 0.000002599 0.000001181 32 1 0.000006668 -0.000006799 -0.000001827 33 1 0.000006922 0.000000915 0.000001133 34 1 -0.000001354 -0.000001214 -0.000000621 35 1 -0.000000104 0.000004812 0.000001860 36 1 0.000000141 0.000004938 0.000001926 37 1 0.000000192 0.000001616 0.000000647 38 1 -0.000000757 -0.000001702 -0.000000741 39 1 -0.000004475 -0.000005930 -0.000002818 40 1 -0.000003564 -0.000002555 -0.000001409 41 1 -0.000002323 -0.000002326 -0.000001167 42 1 -0.000000211 0.000001028 0.000000369 43 1 0.000002440 0.000004187 0.000001906 44 1 0.000004164 0.000002392 0.000001435 45 1 0.000003167 0.000000075 0.000000375 46 1 -0.000005136 0.000001783 0.000000081 47 1 -0.000005083 0.000005114 0.000001385 48 1 -0.000004317 0.000003538 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007664 RMS 0.000002834 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 0.000000043 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= -6.37D-12 DEPred=-3.74D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.95143179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 -0.00000 0.00000 0.00001 0.00001 -0.85037 D7 -2.93370 0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 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3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.251549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103307 6.707145 2 9 0 -1.697560 11.031061 3.033300 3 9 0 2.321384 9.169069 -0.073987 4 8 0 1.177220 8.315228 4.492739 5 7 0 1.079575 11.286802 4.980646 6 7 0 2.365573 11.070352 5.324619 7 7 0 2.158135 13.025398 4.211687 8 7 0 -0.480595 7.326328 6.511786 9 7 0 3.577261 4.015115 12.028388 10 6 0 2.968204 12.140255 4.843226 11 6 0 0.976828 12.448663 4.315857 12 6 0 0.046910 10.313869 5.240957 13 6 0 0.063457 9.133620 4.239666 14 6 0 -1.258228 8.319406 4.395993 15 6 0 -1.262748 7.089752 3.487175 16 6 0 -1.428023 7.895503 5.824432 17 6 0 -2.170543 7.374885 8.072385 18 6 0 -0.877245 7.027822 7.795494 19 6 0 2.820839 4.525198 11.312916 20 6 0 0.069069 6.385243 8.712451 21 6 0 -0.209537 6.270306 10.078508 22 6 0 0.686238 5.659425 10.933959 23 6 0 1.889851 5.153179 10.432451 24 6 0 2.181543 5.265131 9.070320 25 6 0 1.275832 5.875755 8.223195 26 6 0 0.192920 9.629568 2.812041 27 6 0 1.221438 9.171286 1.995205 28 6 0 1.317943 9.627566 0.693817 29 6 0 0.424515 10.533165 0.153481 30 6 0 -0.603805 11.000343 0.960224 31 6 0 -0.697592 10.542464 2.259103 32 1 0 4.028967 12.289563 4.958880 33 1 0 0.036868 12.824706 3.947731 34 1 0 0.991238 7.853634 5.328415 35 1 0 -2.085160 8.975307 4.125427 36 1 0 -2.727355 7.232299 8.982133 37 1 0 -1.127886 6.671754 10.482420 38 1 0 0.464230 5.577261 11.987848 39 1 0 3.110959 4.872866 8.683910 40 1 0 1.495132 5.957189 7.169194 41 1 0 1.937586 8.464210 2.381901 42 1 0 0.535071 10.864547 -0.868064 43 1 0 -1.328213 11.713655 0.596296 44 1 0 -0.907556 10.831582 5.209640 45 1 0 0.199232 9.921172 6.243409 46 1 0 -0.412444 6.452177 3.721745 47 1 0 -2.178372 6.518444 3.627686 48 1 0 -1.197889 7.387580 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646894 4.215456 4.784678 0.000000 5 N 5.382689 3.401476 5.619270 3.012945 0.000000 6 N 6.202308 4.664840 5.723790 3.113666 1.348688 7 N 7.487694 4.498039 5.767575 4.819428 2.185705 8 N 2.551095 5.225506 7.390479 2.793353 4.523701 9 N 9.328336 12.568168 13.213930 9.002065 10.430078 10 C 7.364629 5.125963 5.781462 4.238077 2.077062 11 C 6.296866 3.287385 5.642189 4.142069 1.342544 12 C 3.966867 2.903668 5.893423 2.414953 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752958 3.991112 5.463646 2.909707 5.033106 16 C 1.731130 4.206517 7.104320 2.955819 4.301271 17 C 1.711847 6.243694 9.474169 4.990554 5.951908 18 C 2.538372 6.275135 8.760416 4.097124 5.467304 19 C 8.171537 11.458368 12.307580 7.973745 9.425971 20 C 3.975418 7.547009 9.488102 4.770619 6.242817 21 C 4.688144 8.632146 10.857326 6.107832 7.267409 22 C 6.059574 9.846693 11.669026 6.984530 8.201464 23 C 6.748998 10.107741 11.256057 6.766577 8.246214 24 C 6.283994 9.205378 9.943773 5.591601 7.362084 25 C 4.971910 7.896407 8.987898 4.458369 6.311265 26 C 5.204200 2.363694 3.615463 2.349699 2.869744 27 C 6.352232 3.613440 2.343382 2.640544 3.661747 28 C 7.503110 4.066477 1.344111 4.021672 4.602910 29 C 7.741096 3.611711 2.347469 4.931021 4.929360 30 C 6.834069 2.344118 3.602760 4.781272 4.368023 31 C 5.531431 1.355745 4.055088 3.669419 3.334540 32 H 8.284209 6.171288 6.163040 4.913765 3.115271 33 H 6.208589 2.657365 5.895499 4.683250 2.125865 34 H 4.138284 4.753233 5.717132 0.972631 3.451867 35 H 2.844978 2.359893 6.090177 3.348694 4.011229 36 H 2.442323 7.132999 10.547708 6.047569 6.851540 37 H 4.410413 8.649709 11.382960 6.625013 7.512727 38 H 6.752957 10.705194 12.721555 8.011334 9.059712 39 H 7.106794 9.642334 9.786804 5.758047 7.679795 40 H 4.915238 7.283067 7.966337 3.581176 5.776435 41 H 6.501202 4.497481 2.583701 2.248554 3.931499 42 H 8.765043 4.498112 2.587686 5.970728 5.889159 43 H 7.270203 2.557605 4.499306 5.745326 5.020176 44 H 3.696796 2.323866 6.411452 3.345486 2.051427 45 H 3.625078 3.890305 6.706614 2.569117 2.057794 46 H 4.223723 4.805378 5.409519 2.567571 5.213881 47 H 3.538277 4.576918 6.401249 3.903427 5.931437 48 H 4.648452 3.724784 4.678696 3.272059 5.180199 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850541 6.688254 0.000000 9 N 9.807399 12.012491 7.606788 0.000000 10 C 1.318938 1.355924 6.152414 10.863490 0.000000 11 C 2.201353 1.318696 5.760599 11.720500 2.082982 12 C 2.440382 3.587346 3.289175 9.909940 3.468117 13 C 3.198092 4.419772 2.953782 9.960427 4.223942 14 C 4.643488 5.818235 2.463229 10.008113 5.715035 15 C 5.690878 6.889067 3.133050 10.287439 6.726619 16 C 4.972007 6.463536 1.301552 8.865628 6.189305 17 C 6.463980 8.097576 2.300816 7.744370 7.716407 18 C 5.741353 7.617618 1.376351 6.843714 7.045589 19 C 8.882905 11.095946 6.465032 1.159422 9.993383 20 C 6.221059 8.289314 2.455747 5.377766 7.516385 21 C 7.229875 9.255091 3.729633 4.819519 8.483072 22 C 7.972640 10.080326 4.867821 3.501363 9.181805 23 C 7.831295 10.037017 5.070819 2.586418 9.012298 24 C 6.911203 9.155796 4.228665 3.501534 8.108914 25 C 6.047571 8.245486 2.849231 4.820586 7.316575 26 C 3.620681 4.165662 4.409836 11.310036 4.258105 27 C 4.000062 4.543607 5.167233 11.523922 4.469585 28 C 4.962206 4.962518 6.509931 12.848215 5.123920 29 C 5.549499 5.068106 7.178514 13.908206 5.571965 30 C 5.279209 4.722411 6.658334 13.739687 5.397810 31 C 4.365666 4.258253 5.336285 12.502784 4.761165 32 H 2.094545 2.144705 6.883412 10.892589 1.077444 33 H 3.224353 2.147027 6.088868 12.467570 3.140560 34 H 3.498011 5.418105 1.960794 8.143181 4.745410 35 H 5.063230 5.866534 3.314886 10.914363 6.005715 36 H 7.351596 8.954616 3.340567 7.705721 8.582422 37 H 7.625931 9.512561 4.075953 5.620157 8.859061 38 H 8.842384 10.900125 5.825734 3.483232 10.019401 39 H 7.088671 9.347321 4.861775 3.484065 8.221081 40 H 5.504957 7.690643 2.492031 5.631934 6.768336 41 H 3.954079 4.919471 4.919180 10.748847 4.542422 42 H 6.460837 5.753910 8.246985 14.916036 6.337696 43 H 6.034479 5.190987 7.413509 14.629557 6.056203 44 H 3.283840 3.899640 3.763600 10.633585 4.107116 45 H 2.618744 4.195403 2.695813 8.930766 3.814714 46 H 5.622644 7.074967 2.924570 9.531911 6.711239 47 H 6.651833 7.841351 3.442841 10.486456 7.718130 48 H 5.879574 6.795510 4.132767 11.228112 6.760855 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439413 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866885 3.896907 2.549992 1.529058 0.000000 16 C 5.365666 2.892121 2.503783 1.499654 2.477765 17 C 7.054124 4.644535 4.772174 3.903883 4.682899 18 C 6.703057 4.263546 4.238304 3.656494 4.325975 19 C 10.730354 8.835841 8.880967 8.881364 9.192107 20 C 7.544476 5.242696 5.249706 4.912689 5.438159 21 C 8.531571 6.310156 6.508853 6.131031 6.725058 22 C 9.485645 7.381250 7.567790 7.321301 7.829366 23 C 9.564017 7.548560 7.584867 7.508277 7.869311 24 C 8.698241 6.686586 6.541156 6.558197 6.809103 25 C 7.652438 5.486424 5.286969 5.200035 5.508908 26 C 3.289874 2.527691 1.516852 2.516199 3.004237 27 C 4.023240 3.635921 2.525855 3.555028 3.567905 28 C 4.603707 4.771061 3.793516 4.696173 4.572015 29 C 4.615144 5.106181 4.334281 5.072598 5.081089 30 C 3.981998 4.383989 3.832053 4.406836 4.702384 31 C 3.266116 3.081882 2.546894 3.134102 3.707935 32 H 3.123194 4.454179 5.118839 6.635768 7.563478 33 H 1.077242 2.824330 3.702708 4.709134 5.898374 34 H 4.705292 2.636695 1.919509 2.479203 3.009009 35 H 4.634246 2.753521 2.157468 1.089601 2.153845 36 H 7.918684 5.584712 5.821911 4.936883 5.688581 37 H 8.707985 6.489845 6.815575 6.306849 7.009020 38 H 10.312049 8.254099 8.534789 8.253634 8.805198 39 H 9.001506 7.130697 6.869687 7.025287 7.144925 40 H 7.109810 4.979569 4.552092 4.566366 4.737707 41 H 4.532010 3.894882 2.722456 3.780312 3.654163 42 H 5.438530 6.153185 5.413634 6.115877 6.037329 43 H 4.437182 5.042146 4.676267 5.095441 5.453618 44 H 2.639072 1.086283 2.183298 2.663836 4.134530 45 H 3.272357 1.087347 2.157234 2.846540 4.213211 46 H 6.183922 4.175126 2.772159 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818465 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496361 3.708416 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140565 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257945 6.734673 27 C 4.828069 7.187817 6.530104 10.533943 7.362838 28 C 6.071539 8.466840 7.874727 11.876789 8.739041 29 C 6.522947 8.911683 8.507783 12.898489 9.517750 30 C 5.829227 8.135199 7.910538 12.682031 9.047040 31 C 4.500167 6.782138 6.560229 11.426215 7.714658 32 H 7.059440 8.501876 7.733253 10.105380 8.039346 33 H 5.474026 7.182338 7.017460 11.440205 8.010635 34 H 2.469942 4.213720 3.203072 7.088031 3.802403 35 H 2.117646 4.259944 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598743 2.934317 37 H 4.825401 2.718418 2.721981 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756365 4.032715 2.677065 4.580232 2.144417 41 H 4.847863 7.102463 6.268451 9.800968 6.920211 42 H 7.580136 9.971445 9.579788 13.920788 10.586198 43 H 6.474693 8.684835 8.601677 13.554869 9.808993 44 H 3.044572 4.662531 4.599581 9.535270 5.743989 45 H 2.631889 3.929958 3.455321 7.854251 4.314615 46 H 2.745156 4.782298 4.140391 8.473089 5.014327 47 H 2.699075 4.526467 4.395796 9.382318 5.560896 48 H 3.427887 5.713594 5.374937 10.150514 6.475018 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999349 7.884732 6.674159 27 C 8.706501 9.618780 9.369049 8.138618 7.046371 28 C 10.083492 11.000259 10.732577 9.483799 8.412454 29 C 10.820358 11.833873 11.693959 10.504729 9.356094 30 C 10.279679 11.387055 11.407486 10.316224 9.085438 31 C 8.923712 10.050482 10.126346 9.084731 7.825789 32 H 8.966993 9.530694 9.244662 8.346231 7.705351 33 H 8.978157 10.028475 10.214571 9.380177 8.252427 34 H 5.148998 6.027413 5.843899 4.703087 3.517493 35 H 6.802511 8.064231 8.377823 7.511466 6.139642 36 H 2.909790 4.235112 5.267329 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286200 9.086825 8.704974 7.418125 6.423296 42 H 11.894912 12.899763 12.734080 11.525442 10.396526 43 H 10.990624 12.148209 12.253396 11.212089 9.951468 44 H 6.708080 7.877767 8.206552 7.445318 6.197493 45 H 5.310734 6.356172 6.568106 5.796525 4.630769 46 H 6.362600 7.338364 7.212595 6.061773 4.842064 47 H 6.749147 7.894652 8.044825 7.085331 5.784745 48 H 7.780634 8.868278 8.852724 7.736748 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138068 5.137045 5.711973 6.258503 6.254111 33 H 3.394562 4.308485 4.738229 4.449468 3.558646 34 H 3.181728 3.591585 4.973235 5.854997 5.614894 35 H 2.709740 3.938255 4.876731 4.949924 4.039022 36 H 7.234980 8.256501 9.528794 9.938566 9.113652 37 H 8.326339 9.154224 10.513594 11.135862 10.472993 38 H 10.034452 10.646281 12.028671 12.830230 12.335275 39 H 8.100618 8.172238 9.469090 10.584147 10.535690 40 H 5.845247 6.097171 7.445372 8.444288 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197832 5.176404 5.237195 4.263600 45 H 3.443742 4.433336 5.668835 6.124745 5.451745 46 H 3.360036 3.611658 4.716533 5.485205 5.324325 47 H 3.995922 4.610995 5.522540 5.912960 5.448122 48 H 2.664140 3.038842 3.795235 4.214873 3.949843 31 32 33 34 35 31 C 0.000000 32 H 5.716774 0.000000 33 H 2.932495 4.152789 0.000000 34 H 4.416178 5.389046 5.246777 0.000000 35 H 2.804370 7.004390 4.399142 3.488489 0.000000 36 H 7.763779 9.349351 8.016305 5.250109 5.199815 37 H 9.098929 9.416072 9.050836 5.696604 6.828916 38 H 10.984150 10.352233 10.832893 7.057454 8.936653 39 H 9.376969 8.350208 9.752599 4.963622 8.038000 40 H 7.066950 7.169712 7.724451 2.690517 5.584984 41 H 3.358331 5.064387 5.007843 3.154413 4.414023 42 H 3.376739 6.941992 5.223248 6.904349 5.947251 43 H 2.129389 6.932761 3.785498 6.532424 4.530594 44 H 2.972095 5.153430 2.541042 3.533794 2.451127 45 H 4.130980 4.682538 3.704998 2.395663 3.255604 46 H 4.353284 7.438529 6.392346 2.552605 3.054035 47 H 4.500940 8.579565 6.691686 3.836878 2.508508 48 H 3.199550 7.594940 5.775256 3.652355 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175717 8.844684 10.138021 7.347780 5.422094 42 H 10.993772 12.213862 13.900895 11.566142 9.465801 43 H 9.610536 11.099385 13.062757 11.485301 9.182111 44 H 5.522518 6.719741 8.685262 7.982813 5.776890 45 H 4.826547 5.503561 7.206827 6.318195 4.271954 46 H 5.799921 6.801970 8.358378 6.287421 3.970990 47 H 5.429647 6.936455 8.818247 7.500023 5.133411 48 H 6.718187 8.072322 9.856937 7.990547 5.625194 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246659 4.715713 0.000000 45 H 4.478377 7.181629 6.118494 1.767061 0.000000 46 H 3.371365 6.436858 6.187909 4.651683 4.332074 47 H 4.720074 6.816388 6.074727 4.766625 4.906482 48 H 3.315716 5.103952 4.705241 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6626579252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228054539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000028 0.000011 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2797 2206. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000093 0.000005793 0.000002232 2 9 0.000002911 0.000004378 0.000002035 3 9 -0.000002801 -0.000002486 -0.000001318 4 8 -0.000001133 -0.000001335 -0.000000625 5 7 0.000004964 -0.000001188 0.000000037 6 7 0.000004892 -0.000003861 -0.000000976 7 7 0.000007367 -0.000003172 -0.000000191 8 7 -0.000001554 0.000001278 0.000000381 9 7 -0.000003700 -0.000007483 -0.000003380 10 6 0.000006296 -0.000004912 -0.000001086 11 6 0.000006429 -0.000000741 0.000000335 12 6 0.000003057 0.000000441 0.000000575 13 6 0.000000414 0.000000724 0.000000342 14 6 -0.000001191 0.000003249 0.000001164 15 6 -0.000004125 0.000003449 0.000000898 16 6 -0.000000889 0.000003132 0.000001133 17 6 -0.000000260 0.000004044 0.000001505 18 6 -0.000001063 0.000001778 0.000000561 19 6 -0.000003191 -0.000006003 -0.000002660 20 6 -0.000001639 -0.000000218 -0.000000264 21 6 -0.000000857 -0.000000026 -0.000000134 22 6 -0.000001370 -0.000001866 -0.000000925 23 6 -0.000002735 -0.000003982 -0.000001909 24 6 -0.000003498 -0.000004252 -0.000002064 25 6 -0.000002910 -0.000002384 -0.000001259 26 6 0.000000160 0.000000898 0.000000369 27 6 -0.000001207 -0.000000930 -0.000000582 28 6 -0.000001457 -0.000000774 -0.000000359 29 6 -0.000000054 0.000001017 0.000000333 30 6 0.000001436 0.000002750 0.000001157 31 6 0.000001382 0.000002703 0.000001229 32 1 0.000006685 -0.000006789 -0.000001871 33 1 0.000006952 0.000000867 0.000001204 34 1 -0.000001329 -0.000001181 -0.000000632 35 1 -0.000000167 0.000004841 0.000001853 36 1 0.000000154 0.000004962 0.000001951 37 1 0.000000177 0.000001622 0.000000665 38 1 -0.000000775 -0.000001697 -0.000000730 39 1 -0.000004479 -0.000005903 -0.000002828 40 1 -0.000003548 -0.000002554 -0.000001394 41 1 -0.000002378 -0.000002292 -0.000001196 42 1 -0.000000226 0.000001033 0.000000393 43 1 0.000002424 0.000004199 0.000001932 44 1 0.000004064 0.000002352 0.000001373 45 1 0.000003211 0.000000106 0.000000437 46 1 -0.000005139 0.000001783 0.000000083 47 1 -0.000005076 0.000005093 0.000001363 48 1 -0.000004317 0.000003535 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007483 RMS 0.000002833 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 0.000000052 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= 1.41D-10 DEPred=-2.25D-11 R=-6.26D+00 Trust test=-6.26D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.77293555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 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1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -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 0.000249 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.106757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103275 6.707127 2 9 0 -1.697536 11.031075 3.033333 3 9 0 2.321370 9.169085 -0.074004 4 8 0 1.177220 8.315188 4.492717 5 7 0 1.079592 11.286778 4.980639 6 7 0 2.365609 11.070310 5.324528 7 7 0 2.158110 13.025407 4.211698 8 7 0 -0.480597 7.326319 6.511782 9 7 0 3.577259 4.015172 12.028427 10 6 0 2.968214 12.140234 4.843149 11 6 0 0.976808 12.448670 4.315908 12 6 0 0.046938 10.313836 5.240966 13 6 0 0.063466 9.133598 4.239661 14 6 0 -1.258227 8.319397 4.395986 15 6 0 -1.262763 7.089749 3.487161 16 6 0 -1.428025 7.895487 5.824423 17 6 0 -2.170556 7.374857 8.072370 18 6 0 -0.877252 7.027808 7.795487 19 6 0 2.820836 4.525241 11.312945 20 6 0 0.069062 6.385241 8.712452 21 6 0 -0.209556 6.270299 10.078506 22 6 0 0.686221 5.659434 10.933967 23 6 0 1.889846 5.153206 10.432471 24 6 0 2.181550 5.265163 9.070343 25 6 0 1.275839 5.875772 8.223209 26 6 0 0.192926 9.629564 2.812041 27 6 0 1.221435 9.171283 1.995193 28 6 0 1.317939 9.627582 0.693813 29 6 0 0.424519 10.533201 0.153495 30 6 0 -0.603791 11.000378 0.960250 31 6 0 -0.697578 10.542480 2.259123 32 1 0 4.028984 12.289535 4.958748 33 1 0 0.036828 12.824732 3.947852 34 1 0 0.991242 7.853599 5.328396 35 1 0 -2.085154 8.975309 4.125427 36 1 0 -2.727372 7.232266 8.982114 37 1 0 -1.127915 6.671733 10.482410 38 1 0 0.464203 5.577266 11.987853 39 1 0 3.110977 4.872913 8.683942 40 1 0 1.495148 5.957210 7.169210 41 1 0 1.937577 8.464192 2.381874 42 1 0 0.535074 10.864597 -0.868045 43 1 0 -1.328193 11.713705 0.596338 44 1 0 -0.907530 10.831545 5.209676 45 1 0 0.199286 9.921128 6.243410 46 1 0 -0.412468 6.452160 3.721728 47 1 0 -2.178395 6.518453 3.627666 48 1 0 -1.197898 7.387583 2.442192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849848 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646905 4.215455 4.784680 0.000000 5 N 5.382710 3.401444 5.619257 3.012963 0.000000 6 N 6.202359 4.664790 5.723702 3.113659 1.348688 7 N 7.487702 4.497990 5.767592 4.819469 2.185704 8 N 2.551095 5.225492 7.390493 2.793356 4.523696 9 N 9.328335 12.568137 13.213966 9.002069 10.430048 10 C 7.364666 5.125904 5.781395 4.238094 2.077062 11 C 6.296860 3.287353 5.642238 4.142113 1.342544 12 C 3.966886 2.903664 5.893420 2.414955 1.442483 13 C 3.993457 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789326 2.437371 3.822638 15 C 3.752945 3.991120 5.463656 2.909701 5.033106 16 C 1.731130 4.206510 7.104327 2.955823 4.301275 17 C 1.711847 6.243682 9.474178 4.990565 5.951923 18 C 2.538372 6.275119 8.760430 4.097132 5.467306 19 C 8.171536 11.458339 12.307614 7.973750 9.425944 20 C 3.975418 7.546988 9.488123 4.770626 6.242809 21 C 4.688141 8.632122 10.857348 6.107844 7.267407 22 C 6.059572 9.846666 11.669052 6.984540 8.201455 23 C 6.748997 10.107714 11.256087 6.766582 8.246192 24 C 6.283996 9.205354 9.943804 5.591600 7.362054 25 C 4.971912 7.896386 8.987924 4.458367 6.311240 26 C 5.204204 2.363694 3.615463 2.349700 2.869730 27 C 6.352236 3.613441 2.343382 2.640545 3.661738 28 C 7.503112 4.066477 1.344111 4.021673 4.602893 29 C 7.741096 3.611712 2.347469 4.931023 4.929332 30 C 6.834067 2.344119 3.602760 4.781273 4.367989 31 C 5.531431 1.355745 4.055088 3.669419 3.334510 32 H 8.284257 6.171221 6.162933 4.913774 3.115271 33 H 6.208557 2.657361 5.895609 4.683306 2.125866 34 H 4.138298 4.753230 5.717138 0.972631 3.451878 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132987 10.547717 6.047581 6.851558 37 H 4.410408 8.649686 11.382979 6.625029 7.512736 38 H 6.752954 10.705166 12.721581 8.011346 9.059706 39 H 7.106797 9.642310 9.786838 5.758041 7.679755 40 H 4.915242 7.283050 7.966363 3.581166 5.776402 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765042 4.498112 2.587686 5.970730 5.889129 43 H 7.270200 2.557605 4.499306 5.745327 5.020138 44 H 3.696790 2.323874 6.411462 3.345484 2.051426 45 H 3.625125 3.890309 6.706603 2.569109 2.057797 46 H 4.223708 4.805387 5.409541 2.567568 5.213888 47 H 3.538257 4.576922 6.401257 3.903424 5.931436 48 H 4.648442 3.724798 4.678700 3.272047 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850559 6.688256 0.000000 9 N 9.807411 12.012475 7.606790 0.000000 10 C 1.318938 1.355924 6.152431 10.863507 0.000000 11 C 2.201354 1.318696 5.760588 11.720460 2.082982 12 C 2.440383 3.587346 3.289153 9.909892 3.468117 13 C 3.198070 4.419784 2.953777 9.960417 4.223934 14 C 4.643479 5.818234 2.463231 10.008118 5.715029 15 C 5.690858 6.889076 3.133063 10.287471 6.726609 16 C 4.972027 6.463538 1.301551 8.865629 6.189321 17 C 6.464039 8.097583 2.300816 7.744369 7.716453 18 C 5.741394 7.617622 1.376351 6.843714 7.045623 19 C 8.882921 11.095933 6.465034 1.159422 9.993403 20 C 6.221095 8.289313 2.455748 5.377766 7.516417 21 C 7.229929 9.255094 3.729633 4.819519 8.483119 22 C 7.972686 10.080323 4.867821 3.501363 9.181847 23 C 7.831318 10.037007 5.070820 2.586418 9.012322 24 C 6.911204 9.155783 4.228667 3.501534 8.108921 25 C 6.047575 8.245477 2.849234 4.820586 7.316585 26 C 3.620620 4.165662 4.409836 11.310034 4.258061 27 C 3.999989 4.543625 5.167241 11.523938 4.469537 28 C 4.962117 4.962521 6.509939 12.848235 5.123848 29 C 5.549405 5.068080 7.178519 13.908216 5.571875 30 C 5.279124 4.722367 6.658332 13.739680 5.397721 31 C 4.365596 4.258219 5.336280 12.502771 4.761096 32 H 2.094546 2.144705 6.883440 10.892635 1.077444 33 H 3.224353 2.147026 6.088843 12.467505 3.140560 34 H 3.498018 5.418136 1.960800 8.143183 4.745432 35 H 5.063217 5.866518 3.314885 10.914362 6.005698 36 H 7.351664 8.954624 3.340567 7.705718 8.582475 37 H 7.626003 9.512568 4.075952 5.620156 8.859121 38 H 8.842441 10.900124 5.825735 3.483232 10.019451 39 H 7.088650 9.347303 4.861778 3.484066 8.221072 40 H 5.504938 7.690631 2.492035 5.631934 6.768328 41 H 3.954020 4.919509 4.919193 10.748875 4.542397 42 H 6.460739 5.753880 8.246990 14.916049 6.337599 43 H 6.034394 5.190925 7.413505 14.629543 6.056108 44 H 3.283845 3.899633 3.763557 10.633515 4.107116 45 H 2.618763 4.195401 2.695793 8.930703 3.814724 46 H 5.622632 7.074992 2.924585 9.531950 6.711243 47 H 6.651820 7.841353 3.442861 10.486503 7.718122 48 H 5.879535 6.795514 4.132776 11.228142 6.760827 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439434 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866902 3.896907 2.549992 1.529058 0.000000 16 C 5.365661 2.892119 2.503785 1.499654 2.477765 17 C 7.054111 4.644538 4.772178 3.903882 4.682896 18 C 6.703040 4.263530 4.238302 3.656495 4.325983 19 C 10.730316 8.835795 8.880957 8.881368 9.192137 20 C 7.544452 5.242668 5.249701 4.912691 5.438176 21 C 8.531545 6.310133 6.508851 6.131032 6.725071 22 C 9.485614 7.381220 7.567785 7.321303 7.829384 23 C 9.563982 7.548519 7.584859 7.508281 7.869338 24 C 8.698208 6.686539 6.541144 6.558203 6.809136 25 C 7.652411 5.486381 5.286959 5.200041 5.508937 26 C 3.289900 2.527689 1.516852 2.516200 3.004243 27 C 4.023286 3.635919 2.525856 3.555030 3.567911 28 C 4.603747 4.771057 3.793516 4.696176 4.572025 29 C 4.615163 5.106177 4.334281 5.072602 5.081103 30 C 3.981995 4.383983 3.832053 4.406838 4.702397 31 C 3.266113 3.081877 2.546893 3.134104 3.707946 32 H 3.123195 4.454180 5.118824 6.635759 7.563460 33 H 1.077242 2.824330 3.702746 4.709143 5.898407 34 H 4.705318 2.636688 1.919508 2.479207 3.009012 35 H 4.634235 2.753525 2.157469 1.089601 2.153844 36 H 7.918667 5.584717 5.821916 4.936883 5.688577 37 H 8.707962 6.489833 6.815576 6.306848 7.009025 38 H 10.312017 8.254071 8.534786 8.253635 8.805214 39 H 9.001471 7.130643 6.869673 7.025295 7.144963 40 H 7.109786 4.979521 4.552078 4.566374 4.737743 41 H 4.532067 3.894882 2.722456 3.780314 3.654166 42 H 5.438547 6.153180 5.413634 6.115881 6.037343 43 H 4.437162 5.042141 4.676266 5.095443 5.453632 44 H 2.639061 1.086283 2.183297 2.663826 4.134524 45 H 3.272349 1.087347 2.157234 2.846552 4.213218 46 H 6.183952 4.175126 2.772161 2.157894 1.088367 47 H 6.752515 4.686126 3.498494 2.163429 1.088348 48 H 5.818485 4.236238 2.805442 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938379 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191995 5.722687 10.257943 6.734673 27 C 4.828074 7.187825 6.530113 10.533959 7.362849 28 C 6.071543 8.466846 7.874736 11.876808 8.739053 29 C 6.522950 8.911685 8.507786 12.898497 9.517755 30 C 5.829227 8.135195 7.910534 12.682025 9.047035 31 C 4.500165 6.782134 6.560223 11.426202 7.714650 32 H 7.059462 8.501941 7.733305 10.105429 8.039400 33 H 5.474009 7.182293 7.017419 11.440142 8.010586 34 H 2.469950 4.213734 3.203083 7.088033 3.802411 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718414 2.721980 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756370 4.032717 2.677066 4.580232 2.144417 41 H 4.847870 7.102475 6.268466 9.800996 6.920231 42 H 7.580139 9.971446 9.579792 13.920800 10.586204 43 H 6.474691 8.684827 8.601670 13.554856 9.808983 44 H 3.044547 4.662504 4.599538 9.535202 5.743935 45 H 2.631903 3.929980 3.455312 7.854191 4.314583 46 H 2.745155 4.782293 4.140399 8.473125 5.014347 47 H 2.699077 4.526465 4.395810 9.382362 5.560922 48 H 3.427888 5.713592 5.374944 10.150542 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999348 7.884729 6.674158 27 C 8.706514 9.618794 9.369064 8.138632 7.046384 28 C 10.083504 11.000274 10.732594 9.483817 8.412470 29 C 10.820361 11.833877 11.693967 10.504739 9.356103 30 C 10.279672 11.387047 11.407480 10.316221 9.085436 31 C 8.923701 10.050470 10.126334 9.084722 7.825781 32 H 8.967070 9.530768 9.244714 8.346258 7.705379 33 H 8.978096 10.028410 10.214512 9.380129 8.252385 34 H 5.149010 6.027423 5.843902 4.703084 3.517490 35 H 6.802507 8.064227 8.377822 7.511467 6.139643 36 H 2.909786 4.235109 5.267326 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286223 9.086850 8.704999 7.418148 6.423317 42 H 11.894916 12.899770 12.734090 11.525455 10.396538 43 H 10.990611 12.148194 12.253384 11.212080 9.951462 44 H 6.708028 7.877708 8.206487 7.445252 6.197432 45 H 5.310713 6.356137 6.568052 5.796459 4.630710 46 H 6.362615 7.338387 7.212628 6.061813 4.842100 47 H 6.749166 7.894680 8.044865 7.085378 5.784789 48 H 7.780645 8.868294 8.852749 7.736777 6.467233 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138009 5.136972 5.711868 6.258381 6.254000 33 H 3.394632 4.308580 4.738331 4.449557 3.558711 34 H 3.181729 3.591590 4.973239 5.855001 5.614895 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234983 8.256508 9.528800 9.938566 9.113647 37 H 8.326340 9.154236 10.513604 11.135863 10.472984 38 H 10.034452 10.646295 12.028686 12.830233 12.335266 39 H 8.100615 8.172252 9.469109 10.584159 10.535689 40 H 5.845245 6.097182 7.445388 8.444299 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899037 4.197840 5.176414 5.237206 4.263611 45 H 3.443739 4.433328 5.668825 6.124738 5.451741 46 H 3.360048 3.611674 4.716554 5.485228 5.324345 47 H 3.995925 4.610999 5.522547 5.912971 5.448132 48 H 2.664144 3.038843 3.795242 4.214888 3.949861 31 32 33 34 35 31 C 0.000000 32 H 5.716692 0.000000 33 H 2.932547 4.152789 0.000000 34 H 4.416178 5.389067 5.246806 0.000000 35 H 2.804369 7.004370 4.399136 3.488493 0.000000 36 H 7.763774 9.349427 8.016250 5.250124 5.199813 37 H 9.098918 9.416164 9.050771 5.696621 6.828909 38 H 10.984137 10.352320 10.832822 7.057467 8.936647 39 H 9.376960 8.350215 9.752557 4.963613 8.038003 40 H 7.066944 7.169714 7.724422 2.690504 5.584989 41 H 3.358331 5.064337 5.007938 3.154419 4.414021 42 H 3.376739 6.941857 5.223336 6.904352 5.947249 43 H 2.129389 6.932643 3.785539 6.532424 4.530593 44 H 2.972104 5.153433 2.541025 3.533779 2.451124 45 H 4.130978 4.682552 3.704982 2.395647 3.255624 46 H 4.353299 7.438525 6.392391 2.552609 3.054035 47 H 4.500947 8.579552 6.691703 3.836886 2.508506 48 H 3.199564 7.594899 5.775305 3.652353 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686112 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175730 8.844706 10.138047 7.347803 5.422111 42 H 10.993772 12.213864 13.900900 11.566158 9.465816 43 H 9.610527 11.099369 13.062740 11.485295 9.182109 44 H 5.522492 6.719697 8.685205 7.982745 5.776831 45 H 4.826573 5.503558 7.206799 6.318119 4.271887 46 H 5.799914 6.801977 8.358398 6.287468 3.971034 47 H 5.429643 6.936463 8.818270 7.500079 5.133464 48 H 6.718184 8.072326 9.856951 7.990583 5.625226 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657839 6.246671 4.715724 0.000000 45 H 4.478368 7.181621 6.118491 1.767061 0.000000 46 H 3.371378 6.436882 6.187929 4.651676 4.332073 47 H 4.720076 6.816400 6.074738 4.766615 4.906494 48 H 3.315710 5.103968 4.705262 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6634278119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235753223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000036 -0.000012 0.000012 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3584. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2255 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3584. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2397 2136. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000135 0.000005757 0.000002303 2 9 0.000002944 0.000004298 0.000002042 3 9 -0.000002826 -0.000002488 -0.000001266 4 8 -0.000001028 -0.000001414 -0.000000740 5 7 0.000004546 -0.000001532 0.000000150 6 7 0.000004467 -0.000003637 -0.000000832 7 7 0.000007845 -0.000003172 -0.000000402 8 7 -0.000001376 0.000001299 0.000000274 9 7 -0.000003625 -0.000007580 -0.000003331 10 6 0.000006299 -0.000004513 -0.000001222 11 6 0.000006621 -0.000001108 0.000000474 12 6 0.000003272 0.000000747 0.000000626 13 6 0.000000086 0.000000868 0.000000391 14 6 -0.000001115 0.000003152 0.000001024 15 6 -0.000004094 0.000003400 0.000000778 16 6 -0.000000911 0.000003330 0.000001145 17 6 -0.000000227 0.000004169 0.000001624 18 6 -0.000001180 0.000001723 0.000000547 19 6 -0.000003264 -0.000005901 -0.000002723 20 6 -0.000001627 -0.000000244 -0.000000316 21 6 -0.000000856 0.000000007 -0.000000094 22 6 -0.000001404 -0.000001886 -0.000000835 23 6 -0.000002685 -0.000004032 -0.000001848 24 6 -0.000003437 -0.000004264 -0.000002088 25 6 -0.000003021 -0.000002353 -0.000001275 26 6 0.000000090 0.000000811 0.000000364 27 6 -0.000001373 -0.000000855 -0.000000454 28 6 -0.000001374 -0.000000736 -0.000000624 29 6 -0.000000115 0.000000977 0.000000462 30 6 0.000001335 0.000002741 0.000001286 31 6 0.000001523 0.000002593 0.000001155 32 1 0.000006642 -0.000006830 -0.000001819 33 1 0.000006906 0.000000924 0.000001134 34 1 -0.000001383 -0.000001216 -0.000000615 35 1 -0.000000082 0.000004815 0.000001860 36 1 0.000000132 0.000004927 0.000001904 37 1 0.000000186 0.000001612 0.000000637 38 1 -0.000000762 -0.000001694 -0.000000779 39 1 -0.000004493 -0.000005923 -0.000002821 40 1 -0.000003568 -0.000002551 -0.000001434 41 1 -0.000002301 -0.000002354 -0.000001140 42 1 -0.000000208 0.000001028 0.000000375 43 1 0.000002444 0.000004189 0.000001906 44 1 0.000004249 0.000002409 0.000001461 45 1 0.000003154 0.000000047 0.000000388 46 1 -0.000005137 0.000001789 0.000000080 47 1 -0.000005087 0.000005126 0.000001395 48 1 -0.000004315 0.000003543 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007845 RMS 0.000002835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000060 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= -1.22D-10 DEPred=-3.11D-11 R= 3.94D+00 Trust test= 3.94D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.99896383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49122 0.50878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 0.00000 -0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 -0.00000 0.00000 0.00000 2.49198 R13 2.45958 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-0.00000 -3.13826 D114 -0.00094 0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 -0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 -0.00000 0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.515129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902629 8.103291 6.707136 2 9 0 -1.697548 11.031068 3.033316 3 9 0 2.321377 9.169076 -0.073995 4 8 0 1.177220 8.315209 4.492729 5 7 0 1.079583 11.286790 4.980642 6 7 0 2.365591 11.070331 5.324574 7 7 0 2.158123 13.025402 4.211692 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577260 4.015142 12.028407 10 6 0 2.968209 12.140244 4.843187 11 6 0 0.976818 12.448667 4.315882 12 6 0 0.046924 10.313853 5.240961 13 6 0 0.063461 9.133610 4.239664 14 6 0 -1.258227 8.319402 4.395990 15 6 0 -1.262755 7.089751 3.487168 16 6 0 -1.428024 7.895495 5.824428 17 6 0 -2.170550 7.374871 8.072378 18 6 0 -0.877248 7.027815 7.795491 19 6 0 2.820838 4.525219 11.312930 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209547 6.270301 10.078507 22 6 0 0.686229 5.659428 10.933963 23 6 0 1.889848 5.153192 10.432461 24 6 0 2.181547 5.265147 9.070331 25 6 0 1.275836 5.875764 8.223202 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221437 9.171284 1.995199 28 6 0 1.317941 9.627574 0.693815 29 6 0 0.424517 10.533182 0.153488 30 6 0 -0.603798 11.000360 0.960237 31 6 0 -0.697585 10.542472 2.259113 32 1 0 4.028976 12.289549 4.958814 33 1 0 0.036849 12.824719 3.947790 34 1 0 0.991240 7.853617 5.328405 35 1 0 -2.085157 8.975308 4.125427 36 1 0 -2.727364 7.232282 8.982123 37 1 0 -1.127901 6.671742 10.482415 38 1 0 0.464216 5.577262 11.987850 39 1 0 3.110969 4.872891 8.683926 40 1 0 1.495141 5.957202 7.169203 41 1 0 1.937582 8.464201 2.381888 42 1 0 0.535072 10.864571 -0.868055 43 1 0 -1.328203 11.713680 0.596317 44 1 0 -0.907543 10.831564 5.209658 45 1 0 0.199258 9.921151 6.243409 46 1 0 -0.412456 6.452169 3.721737 47 1 0 -2.178383 6.518448 3.627676 48 1 0 -1.197894 7.387581 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646899 4.215456 4.784679 0.000000 5 N 5.382700 3.401460 5.619263 3.012954 0.000000 6 N 6.202334 4.664815 5.723747 3.113663 1.348688 7 N 7.487698 4.498015 5.767583 4.819448 2.185705 8 N 2.551095 5.225499 7.390485 2.793355 4.523698 9 N 9.328336 12.568153 13.213948 9.002067 10.430064 10 C 7.364648 5.125934 5.781429 4.238085 2.077062 11 C 6.296864 3.287369 5.642213 4.142090 1.342544 12 C 3.966877 2.903666 5.893421 2.414954 1.442483 13 C 3.993453 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752951 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301273 17 C 1.711847 6.243688 9.474173 4.990559 5.951916 18 C 2.538372 6.275128 8.760423 4.097128 5.467305 19 C 8.171536 11.458354 12.307597 7.973748 9.425958 20 C 3.975418 7.546999 9.488112 4.770622 6.242813 21 C 4.688143 8.632135 10.857337 6.107838 7.267409 22 C 6.059573 9.846680 11.669039 6.984536 8.201461 23 C 6.748997 10.107728 11.256072 6.766580 8.246204 24 C 6.283995 9.205366 9.943788 5.591600 7.362069 25 C 4.971911 7.896396 8.987910 4.458368 6.311252 26 C 5.204202 2.363694 3.615463 2.349699 2.869737 27 C 6.352234 3.613441 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021672 4.602901 29 C 7.741096 3.611712 2.347469 4.931022 4.929346 30 C 6.834068 2.344118 3.602760 4.781272 4.368006 31 C 5.531431 1.355745 4.055088 3.669419 3.334526 32 H 8.284233 6.171255 6.162987 4.913769 3.115271 33 H 6.208575 2.657363 5.895553 4.683278 2.125866 34 H 4.138291 4.753231 5.717134 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011225 36 H 2.442323 7.132993 10.547712 6.047575 6.851550 37 H 4.410411 8.649699 11.382969 6.625021 7.512733 38 H 6.752956 10.705181 12.721568 8.011340 9.059711 39 H 7.106796 9.642322 9.786820 5.758044 7.679775 40 H 4.915240 7.283058 7.966349 3.581171 5.776418 41 H 6.501205 4.497481 2.583701 2.248555 3.931500 42 H 8.765043 4.498112 2.587686 5.970729 5.889144 43 H 7.270202 2.557605 4.499306 5.745326 5.020157 44 H 3.696793 2.323870 6.411457 3.345485 2.051426 45 H 3.625102 3.890307 6.706609 2.569113 2.057795 46 H 4.223716 4.805382 5.409529 2.567569 5.213884 47 H 3.538267 4.576920 6.401252 3.903426 5.931437 48 H 4.648447 3.724791 4.678698 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688255 0.000000 9 N 9.807406 12.012484 7.606789 0.000000 10 C 1.318938 1.355924 6.152422 10.863499 0.000000 11 C 2.201354 1.318697 5.760594 11.720481 2.082982 12 C 2.440383 3.587346 3.289164 9.909917 3.468117 13 C 3.198081 4.419778 2.953779 9.960422 4.223938 14 C 4.643484 5.818234 2.463230 10.008116 5.715032 15 C 5.690868 6.889071 3.133056 10.287455 6.726614 16 C 4.972017 6.463537 1.301552 8.865629 6.189313 17 C 6.464010 8.097580 2.300816 7.744370 7.716430 18 C 5.741373 7.617621 1.376351 6.843714 7.045606 19 C 8.882914 11.095940 6.465033 1.159422 9.993393 20 C 6.221077 8.289314 2.455748 5.377766 7.516401 21 C 7.229903 9.255094 3.729633 4.819519 8.483097 22 C 7.972664 10.080326 4.867821 3.501363 9.181827 23 C 7.831307 10.037013 5.070819 2.586418 9.012310 24 C 6.911203 9.155789 4.228666 3.501534 8.108917 25 C 6.047572 8.245481 2.849232 4.820586 7.316579 26 C 3.620651 4.165661 4.409836 11.310035 4.258083 27 C 4.000026 4.543616 5.167236 11.523930 4.469561 28 C 4.962162 4.962520 6.509935 12.848225 5.123884 29 C 5.549453 5.068093 7.178516 13.908211 5.571921 30 C 5.279167 4.722389 6.658333 13.739684 5.397766 31 C 4.365631 4.258236 5.336282 12.502777 4.761131 32 H 2.094545 2.144705 6.883426 10.892612 1.077444 33 H 3.224353 2.147027 6.088856 12.467539 3.140560 34 H 3.498014 5.418120 1.960797 8.143182 4.745421 35 H 5.063224 5.866526 3.314886 10.914362 6.005707 36 H 7.351631 8.954621 3.340567 7.705719 8.582449 37 H 7.625969 9.512567 4.075953 5.620156 8.859093 38 H 8.842414 10.900127 5.825735 3.483232 10.019428 39 H 7.088660 9.347311 4.861776 3.484066 8.221075 40 H 5.504946 7.690636 2.492033 5.631934 6.768330 41 H 3.954050 4.919489 4.919186 10.748860 4.542410 42 H 6.460789 5.753895 8.246987 14.916042 6.337648 43 H 6.034437 5.190956 7.413507 14.629550 6.056156 44 H 3.283842 3.899637 3.763579 10.633551 4.107116 45 H 2.618753 4.195402 2.695803 8.930735 3.814719 46 H 5.622638 7.074979 2.924578 9.531930 6.711240 47 H 6.651827 7.841352 3.442851 10.486479 7.718126 48 H 5.879554 6.795511 4.132771 11.228127 6.760841 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439423 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503784 1.499654 2.477765 17 C 7.054119 4.644537 4.772176 3.903883 4.682898 18 C 6.703049 4.263539 4.238303 3.656494 4.325979 19 C 10.730336 8.835819 8.880962 8.881366 9.192122 20 C 7.544465 5.242683 5.249704 4.912690 5.438167 21 C 8.531559 6.310146 6.508852 6.131031 6.725064 22 C 9.485631 7.381236 7.567788 7.321302 7.829375 23 C 9.564001 7.548540 7.584863 7.508279 7.869324 24 C 8.698224 6.686563 6.541150 6.558200 6.809119 25 C 7.652425 5.486403 5.286964 5.200038 5.508922 26 C 3.289887 2.527690 1.516852 2.516200 3.004240 27 C 4.023262 3.635920 2.525856 3.555029 3.567907 28 C 4.603727 4.771059 3.793516 4.696174 4.572019 29 C 4.615153 5.106179 4.334281 5.072600 5.081095 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118831 6.635763 7.563469 33 H 1.077242 2.824330 3.702727 4.709139 5.898390 34 H 4.705305 2.636692 1.919509 2.479205 3.009010 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918677 5.584715 5.821913 4.936883 5.688578 37 H 8.707976 6.489840 6.815577 6.306849 7.009022 38 H 10.312035 8.254086 8.534788 8.253635 8.805206 39 H 9.001488 7.130670 6.869680 7.025291 7.144944 40 H 7.109797 4.979544 4.552085 4.566370 4.737725 41 H 4.532038 3.894882 2.722456 3.780313 3.654164 42 H 5.438538 6.153183 5.413634 6.115879 6.037336 43 H 4.437172 5.042144 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213215 46 H 6.183937 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818474 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734673 27 C 4.828071 7.187821 6.530109 10.533951 7.362844 28 C 6.071541 8.466843 7.874732 11.876798 8.739046 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047038 31 C 4.500166 6.782136 6.560227 11.426209 7.714654 32 H 7.059450 8.501909 7.733279 10.105405 8.039373 33 H 5.474018 7.182317 7.017440 11.440174 8.010612 34 H 2.469946 4.213727 3.203078 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677065 4.580232 2.144417 41 H 4.847867 7.102468 6.268458 9.800981 6.920221 42 H 7.580137 9.971446 9.579790 13.920794 10.586201 43 H 6.474692 8.684831 8.601674 13.554863 9.808988 44 H 3.044560 4.662519 4.599561 9.535237 5.743963 45 H 2.631896 3.929969 3.455317 7.854222 4.314600 46 H 2.745155 4.782295 4.140395 8.473107 5.014337 47 H 2.699076 4.526466 4.395803 9.382339 5.560908 48 H 3.427887 5.713593 5.374940 10.150527 6.475025 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999348 7.884730 6.674158 27 C 8.706508 9.618787 9.369056 8.138625 7.046377 28 C 10.083498 11.000266 10.732585 9.483807 8.412462 29 C 10.820360 11.833875 11.693963 10.504734 9.356098 30 C 10.279676 11.387051 11.407483 10.316222 9.085437 31 C 8.923707 10.050477 10.126340 9.084726 7.825785 32 H 8.967032 9.530732 9.244688 8.346244 7.705364 33 H 8.978129 10.028445 10.214543 9.380154 8.252406 34 H 5.149004 6.027418 5.843900 4.703086 3.517491 35 H 6.802509 8.064229 8.377823 7.511467 6.139642 36 H 2.909788 4.235111 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286212 9.086838 8.704986 7.418136 6.423306 42 H 11.894914 12.899767 12.734085 11.525448 10.396532 43 H 10.990618 12.148202 12.253390 11.212084 9.951465 44 H 6.708056 7.877739 8.206520 7.445285 6.197463 45 H 5.310725 6.356156 6.568080 5.796493 4.630740 46 H 6.362607 7.338375 7.212611 6.061793 4.842082 47 H 6.749156 7.894665 8.044844 7.085354 5.784767 48 H 7.780640 8.868286 8.852736 7.736762 6.467220 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138039 5.137009 5.711921 6.258443 6.254056 33 H 3.394597 4.308531 4.738279 4.449511 3.558678 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234982 8.256504 9.528797 9.938566 9.113650 37 H 8.326340 9.154230 10.513600 11.135863 10.472989 38 H 10.034453 10.646288 12.028678 12.830232 12.335271 39 H 8.100616 8.172245 9.469099 10.584153 10.535689 40 H 5.845245 6.097176 7.445380 8.444293 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237200 4.263606 45 H 3.443741 4.433332 5.668830 6.124742 5.451743 46 H 3.360042 3.611665 4.716543 5.485216 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716733 0.000000 33 H 2.932520 4.152789 0.000000 34 H 4.416178 5.389056 5.246791 0.000000 35 H 2.804369 7.004380 4.399139 3.488491 0.000000 36 H 7.763777 9.349389 8.016279 5.250117 5.199814 37 H 9.098924 9.416119 9.050807 5.696613 6.828913 38 H 10.984144 10.352278 10.832860 7.057461 8.936650 39 H 9.376964 8.350210 9.752578 4.963617 8.038001 40 H 7.066947 7.169711 7.724436 2.690510 5.584986 41 H 3.358331 5.064362 5.007889 3.154416 4.414022 42 H 3.376739 6.941925 5.223291 6.904350 5.947250 43 H 2.129389 6.932703 3.785518 6.532424 4.530594 44 H 2.972099 5.153432 2.541034 3.533787 2.451126 45 H 4.130979 4.682545 3.704990 2.395655 3.255614 46 H 4.353291 7.438526 6.392368 2.552607 3.054035 47 H 4.500943 8.579559 6.691694 3.836882 2.508507 48 H 3.199557 7.594919 5.775280 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175723 8.844695 10.138034 7.347791 5.422101 42 H 10.993772 12.213864 13.900898 11.566149 9.465808 43 H 9.610532 11.099378 13.062750 11.485298 9.182110 44 H 5.522506 6.719721 8.685235 7.982779 5.776861 45 H 4.826561 5.503561 7.206815 6.318157 4.271920 46 H 5.799917 6.801973 8.358388 6.287445 3.971012 47 H 5.429645 6.936458 8.818257 7.500051 5.133437 48 H 6.718185 8.072324 9.856943 7.990565 5.625210 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715718 0.000000 45 H 4.478372 7.181625 6.118493 1.767061 0.000000 46 H 3.371371 6.436870 6.187919 4.651680 4.332074 47 H 4.720075 6.816394 6.074732 4.766620 4.906488 48 H 3.315713 5.103960 4.705251 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630322710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231797905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000019 0.000006 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2772 1537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000126 0.000005777 0.000002246 2 9 0.000002929 0.000004345 0.000002034 3 9 -0.000002820 -0.000002482 -0.000001298 4 8 -0.000001100 -0.000001349 -0.000000649 5 7 0.000004904 -0.000001158 0.000000031 6 7 0.000004730 -0.000003829 -0.000000926 7 7 0.000007364 -0.000003114 -0.000000329 8 7 -0.000001465 0.000001291 0.000000328 9 7 -0.000003657 -0.000007526 -0.000003345 10 6 0.000006318 -0.000004893 -0.000001059 11 6 0.000006485 -0.000000893 0.000000393 12 6 0.000003173 0.000000559 0.000000610 13 6 0.000000268 0.000000736 0.000000319 14 6 -0.000001160 0.000003218 0.000001126 15 6 -0.000004115 0.000003430 0.000000843 16 6 -0.000000939 0.000003222 0.000001137 17 6 -0.000000263 0.000004109 0.000001551 18 6 -0.000001088 0.000001741 0.000000553 19 6 -0.000003278 -0.000005926 -0.000002740 20 6 -0.000001644 -0.000000226 -0.000000272 21 6 -0.000000869 -0.000000008 -0.000000106 22 6 -0.000001362 -0.000001886 -0.000000904 23 6 -0.000002665 -0.000004028 -0.000001886 24 6 -0.000003477 -0.000004261 -0.000002027 25 6 -0.000002927 -0.000002387 -0.000001261 26 6 0.000000192 0.000000835 0.000000331 27 6 -0.000001303 -0.000000892 -0.000000504 28 6 -0.000001366 -0.000000818 -0.000000432 29 6 -0.000000099 0.000001025 0.000000371 30 6 0.000001353 0.000002777 0.000001217 31 6 0.000001418 0.000002663 0.000001209 32 1 0.000006710 -0.000006796 -0.000001849 33 1 0.000006981 0.000000883 0.000001200 34 1 -0.000001348 -0.000001198 -0.000000624 35 1 -0.000000125 0.000004826 0.000001855 36 1 0.000000137 0.000004943 0.000001946 37 1 0.000000181 0.000001617 0.000000649 38 1 -0.000000777 -0.000001694 -0.000000747 39 1 -0.000004499 -0.000005902 -0.000002826 40 1 -0.000003561 -0.000002548 -0.000001419 41 1 -0.000002363 -0.000002303 -0.000001185 42 1 -0.000000213 0.000001038 0.000000364 43 1 0.000002442 0.000004193 0.000001920 44 1 0.000004119 0.000002383 0.000001413 45 1 0.000003186 0.000000075 0.000000423 46 1 -0.000005135 0.000001783 0.000000082 47 1 -0.000005083 0.000005109 0.000001379 48 1 -0.000004316 0.000003540 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007526 RMS 0.000002833 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 0.000000022 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= 1.23D-11 DEPred=-2.52D-11 R=-4.88D-01 Trust test=-4.88D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-8.26987399D-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= 2.22221172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 -0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 0.00000 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3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.439785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902633 8.103279 6.707129 2 9 0 -1.697539 11.031073 3.033329 3 9 0 2.321371 9.169081 -0.074002 4 8 0 1.177220 8.315194 4.492721 5 7 0 1.079590 11.286782 4.980639 6 7 0 2.365605 11.070316 5.324540 7 7 0 2.158115 13.025405 4.211694 8 7 0 -0.480596 7.326321 6.511783 9 7 0 3.577260 4.015164 12.028421 10 6 0 2.968214 12.140236 4.843158 11 6 0 0.976812 12.448669 4.315900 12 6 0 0.046935 10.313842 5.240965 13 6 0 0.063465 9.133602 4.239662 14 6 0 -1.258227 8.319399 4.395988 15 6 0 -1.262761 7.089750 3.487163 16 6 0 -1.428025 7.895490 5.824425 17 6 0 -2.170555 7.374860 8.072372 18 6 0 -0.877251 7.027810 7.795488 19 6 0 2.820837 4.525235 11.312941 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209555 6.270296 10.078506 22 6 0 0.686221 5.659429 10.933965 23 6 0 1.889847 5.153203 10.432468 24 6 0 2.181551 5.265162 9.070340 25 6 0 1.275840 5.875773 8.223208 26 6 0 0.192925 9.629564 2.812042 27 6 0 1.221435 9.171282 1.995195 28 6 0 1.317939 9.627579 0.693813 29 6 0 0.424518 10.533195 0.153493 30 6 0 -0.603793 11.000373 0.960247 31 6 0 -0.697580 10.542478 2.259120 32 1 0 4.028983 12.289538 4.958764 33 1 0 0.036835 12.824729 3.947835 34 1 0 0.991241 7.853604 5.328398 35 1 0 -2.085155 8.975310 4.125428 36 1 0 -2.727371 7.232269 8.982116 37 1 0 -1.127914 6.671729 10.482410 38 1 0 0.464204 5.577259 11.987852 39 1 0 3.110978 4.872913 8.683939 40 1 0 1.495149 5.957213 7.169209 41 1 0 1.937578 8.464193 2.381878 42 1 0 0.535073 10.864589 -0.868048 43 1 0 -1.328195 11.713698 0.596332 44 1 0 -0.907533 10.831552 5.209672 45 1 0 0.199279 9.921136 6.243410 46 1 0 -0.412465 6.452163 3.721731 47 1 0 -2.178392 6.518452 3.627670 48 1 0 -1.197898 7.387583 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646903 4.215455 4.784679 0.000000 5 N 5.382709 3.401448 5.619259 3.012961 0.000000 6 N 6.202354 4.664796 5.723714 3.113660 1.348688 7 N 7.487702 4.497996 5.767589 4.819463 2.185704 8 N 2.551095 5.225493 7.390490 2.793356 4.523697 9 N 9.328335 12.568141 13.213961 9.002068 10.430053 10 C 7.364663 5.125912 5.781404 4.238091 2.077062 11 C 6.296863 3.287357 5.642232 4.142107 1.342544 12 C 3.966885 2.903664 5.893420 2.414955 1.442483 13 C 3.993457 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822639 15 C 3.752946 3.991118 5.463654 2.909702 5.033106 16 C 1.731130 4.206511 7.104325 2.955823 4.301275 17 C 1.711847 6.243684 9.474177 4.990564 5.951923 18 C 2.538372 6.275122 8.760428 4.097131 5.467307 19 C 8.171536 11.458343 12.307609 7.973749 9.425948 20 C 3.975418 7.546991 9.488120 4.770625 6.242811 21 C 4.688142 8.632127 10.857345 6.107843 7.267411 22 C 6.059573 9.846671 11.669049 6.984540 8.201459 23 C 6.748997 10.107718 11.256083 6.766582 8.246196 24 C 6.283996 9.205356 9.943798 5.591599 7.362057 25 C 4.971912 7.896388 8.987919 4.458366 6.311242 26 C 5.204204 2.363694 3.615463 2.349699 2.869732 27 C 6.352235 3.613441 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602895 29 C 7.741096 3.611712 2.347469 4.931022 4.929336 30 C 6.834067 2.344119 3.602760 4.781272 4.367993 31 C 5.531431 1.355745 4.055088 3.669419 3.334514 32 H 8.284253 6.171230 6.162947 4.913773 3.115271 33 H 6.208564 2.657362 5.895595 4.683299 2.125866 34 H 4.138296 4.753230 5.717137 0.972631 3.451876 35 H 2.844977 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132990 10.547715 6.047580 6.851558 37 H 4.410409 8.649692 11.382977 6.625029 7.512741 38 H 6.752954 10.705171 12.721578 8.011346 9.059712 39 H 7.106797 9.642311 9.786831 5.758040 7.679758 40 H 4.915242 7.283050 7.966357 3.581165 5.776403 41 H 6.501207 4.497481 2.583701 2.248555 3.931502 42 H 8.765042 4.498112 2.587686 5.970729 5.889133 43 H 7.270201 2.557605 4.499306 5.745326 5.020143 44 H 3.696792 2.323873 6.411461 3.345485 2.051426 45 H 3.625120 3.890308 6.706605 2.569111 2.057796 46 H 4.223710 4.805385 5.409536 2.567568 5.213887 47 H 3.538259 4.576921 6.401255 3.903424 5.931436 48 H 4.648442 3.724796 4.678699 3.272049 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850557 6.688256 0.000000 9 N 9.807411 12.012479 7.606790 0.000000 10 C 1.318938 1.355924 6.152429 10.863506 0.000000 11 C 2.201354 1.318696 5.760589 11.720466 2.082982 12 C 2.440383 3.587346 3.289156 9.909899 3.468117 13 C 3.198073 4.419782 2.953777 9.960418 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690861 6.889074 3.133061 10.287467 6.726610 16 C 4.972025 6.463538 1.301552 8.865629 6.189319 17 C 6.464033 8.097585 2.300816 7.744369 7.716449 18 C 5.741390 7.617623 1.376351 6.843714 7.045620 19 C 8.882920 11.095936 6.465034 1.159422 9.993401 20 C 6.221091 8.289315 2.455748 5.377766 7.516414 21 C 7.229926 9.255098 3.729633 4.819519 8.483118 22 C 7.972684 10.080328 4.867821 3.501363 9.181846 23 C 7.831316 10.037010 5.070820 2.586418 9.012320 24 C 6.911202 9.155783 4.228666 3.501534 8.108919 25 C 6.047573 8.245477 2.849233 4.820586 7.316582 26 C 3.620628 4.165661 4.409835 11.310034 4.258067 27 C 3.999998 4.543622 5.167239 11.523936 4.469543 28 C 4.962129 4.962521 6.509938 12.848232 5.123857 29 C 5.549418 5.068083 7.178518 13.908214 5.571887 30 C 5.279135 4.722372 6.658332 13.739681 5.397733 31 C 4.365605 4.258223 5.336280 12.502772 4.761105 32 H 2.094546 2.144705 6.883436 10.892630 1.077444 33 H 3.224353 2.147026 6.088847 12.467515 3.140560 34 H 3.498017 5.418132 1.960799 8.143182 4.745429 35 H 5.063219 5.866520 3.314885 10.914362 6.005700 36 H 7.351658 8.954626 3.340567 7.705719 8.582471 37 H 7.626000 9.512574 4.075953 5.620156 8.859120 38 H 8.842439 10.900130 5.825735 3.483232 10.019451 39 H 7.088649 9.347302 4.861777 3.484066 8.221069 40 H 5.504936 7.690628 2.492034 5.631934 6.768324 41 H 3.954028 4.919504 4.919190 10.748870 4.542400 42 H 6.460752 5.753883 8.246989 14.916046 6.337611 43 H 6.034405 5.190932 7.413505 14.629544 6.056120 44 H 3.283844 3.899634 3.763563 10.633525 4.107116 45 H 2.618760 4.195402 2.695796 8.930712 3.814723 46 H 5.622633 7.074988 2.924583 9.531945 6.711242 47 H 6.651822 7.841353 3.442858 10.486496 7.718123 48 H 5.879540 6.795513 4.132775 11.228138 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503784 1.499654 2.477765 17 C 7.054115 4.644539 4.772178 3.903883 4.682896 18 C 6.703044 4.263533 4.238303 3.656494 4.325982 19 C 10.730322 8.835802 8.880959 8.881368 9.192133 20 C 7.544457 5.242673 5.249702 4.912691 5.438173 21 C 8.531552 6.310139 6.508852 6.131032 6.725068 22 C 9.485621 7.381226 7.567787 7.321303 7.829381 23 C 9.563988 7.548525 7.584860 7.508280 7.869334 24 C 8.698211 6.686544 6.541145 6.558202 6.809132 25 C 7.652413 5.486386 5.286959 5.200040 5.508934 26 C 3.289897 2.527690 1.516852 2.516200 3.004242 27 C 4.023279 3.635920 2.525856 3.555029 3.567909 28 C 4.603741 4.771058 3.793516 4.696175 4.572023 29 C 4.615160 5.106177 4.334281 5.072601 5.081100 30 C 3.981995 4.383984 3.832053 4.406838 4.702395 31 C 3.266113 3.081878 2.546893 3.134103 3.707944 32 H 3.123195 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824330 3.702741 4.709142 5.898402 34 H 4.705315 2.636689 1.919508 2.479206 3.009011 35 H 4.634236 2.753525 2.157469 1.089601 2.153845 36 H 7.918672 5.584718 5.821916 4.936883 5.688576 37 H 8.707971 6.489839 6.815579 6.306849 7.009023 38 H 10.312026 8.254078 8.534788 8.253636 8.805211 39 H 9.001473 7.130648 6.869673 7.025293 7.144959 40 H 7.109785 4.979524 4.552078 4.566373 4.737739 41 H 4.532059 3.894882 2.722456 3.780313 3.654165 42 H 5.438544 6.153181 5.413634 6.115880 6.037341 43 H 4.437164 5.042141 4.676266 5.095443 5.453630 44 H 2.639062 1.086283 2.183297 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183948 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257943 6.734673 27 C 4.828073 7.187824 6.530112 10.533956 7.362848 28 C 6.071542 8.466845 7.874735 11.876805 8.739051 29 C 6.522949 8.911684 8.507785 12.898496 9.517754 30 C 5.829227 8.135196 7.910535 12.682026 9.047036 31 C 4.500166 6.782135 6.560224 11.426204 7.714651 32 H 7.059459 8.501934 7.733300 10.105424 8.039395 33 H 5.474011 7.182301 7.017426 11.440151 8.010594 34 H 2.469949 4.213733 3.203082 7.088033 3.802410 35 H 2.117645 4.259942 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032717 2.677066 4.580232 2.144417 41 H 4.847869 7.102473 6.268464 9.800991 6.920228 42 H 7.580138 9.971446 9.579791 13.920798 10.586203 43 H 6.474691 8.684829 8.601671 13.554858 9.808985 44 H 3.044551 4.662510 4.599545 9.535212 5.743943 45 H 2.631902 3.929979 3.455315 7.854200 4.314589 46 H 2.745155 4.782293 4.140398 8.473121 5.014344 47 H 2.699077 4.526464 4.395808 9.382356 5.560918 48 H 3.427888 5.713591 5.374943 10.150538 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999348 7.884729 6.674157 27 C 8.706513 9.618793 9.369062 8.138629 7.046381 28 C 10.083503 11.000272 10.732592 9.483813 8.412467 29 C 10.820362 11.833877 11.693965 10.504737 9.356100 30 C 10.279674 11.387049 11.407481 10.316220 9.085436 31 C 8.923704 10.050473 10.126336 9.084722 7.825781 32 H 8.967064 9.530763 9.244708 8.346253 7.705373 33 H 8.978108 10.028422 10.214521 9.380135 8.252389 34 H 5.149009 6.027422 5.843902 4.703084 3.517489 35 H 6.802508 8.064228 8.377822 7.511467 6.139642 36 H 2.909786 4.235109 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286220 9.086847 8.704995 7.418144 6.423313 42 H 11.894917 12.899769 12.734089 11.525452 10.396535 43 H 10.990614 12.148198 12.253386 11.212080 9.951462 44 H 6.708038 7.877718 8.206496 7.445260 6.197439 45 H 5.310719 6.356144 6.568060 5.796467 4.630717 46 H 6.362613 7.338383 7.212624 6.061808 4.842096 47 H 6.749162 7.894674 8.044859 7.085372 5.784783 48 H 7.780643 8.868292 8.852746 7.736774 6.467230 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138016 5.136982 5.711881 6.258397 6.254014 33 H 3.394623 4.308567 4.738318 4.449545 3.558702 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234983 8.256507 9.528799 9.938566 9.113648 37 H 8.326342 9.154236 10.513605 11.135865 10.472987 38 H 10.034454 10.646294 12.028685 12.830234 12.335268 39 H 8.100614 8.172248 9.469105 10.584156 10.535687 40 H 5.845243 6.097178 7.445384 8.444296 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197840 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668827 6.124739 5.451742 46 H 3.360046 3.611670 4.716550 5.485223 5.324341 47 H 3.995925 4.610998 5.522546 5.912969 5.448130 48 H 2.664143 3.038842 3.795241 4.214885 3.949858 31 32 33 34 35 31 C 0.000000 32 H 5.716702 0.000000 33 H 2.932540 4.152789 0.000000 34 H 4.416178 5.389064 5.246802 0.000000 35 H 2.804369 7.004373 4.399137 3.488492 0.000000 36 H 7.763775 9.349420 8.016260 5.250122 5.199813 37 H 9.098922 9.416159 9.050786 5.696621 6.828911 38 H 10.984141 10.352315 10.832836 7.057466 8.936649 39 H 9.376959 8.350209 9.752559 4.963613 8.038002 40 H 7.066943 7.169709 7.724423 2.690503 5.584988 41 H 3.358331 5.064344 5.007925 3.154418 4.414021 42 H 3.376739 6.941874 5.223324 6.904351 5.947249 43 H 2.129389 6.932658 3.785533 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533781 2.451125 45 H 4.130978 4.682550 3.704984 2.395649 3.255622 46 H 4.353296 7.438525 6.392385 2.552608 3.054035 47 H 4.500946 8.579554 6.691701 3.836885 2.508506 48 H 3.199561 7.594904 5.775298 3.652353 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686112 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175728 8.844704 10.138044 7.347798 5.422106 42 H 10.993772 12.213865 13.900900 11.566154 9.465812 43 H 9.610529 11.099374 13.062744 11.485294 9.182108 44 H 5.522498 6.719707 8.685216 7.982752 5.776836 45 H 4.826572 5.503564 7.206807 6.318127 4.271892 46 H 5.799914 6.801975 8.358395 6.287463 3.971030 47 H 5.429642 6.936459 8.818265 7.500072 5.133458 48 H 6.718184 8.072324 9.856948 7.990579 5.625223 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246669 4.715723 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371375 6.436878 6.187925 4.651677 4.332074 47 H 4.720075 6.816397 6.074736 4.766617 4.906492 48 H 3.315710 5.103965 4.705258 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633144061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234619186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000012 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3492 3278. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3327 2859. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000151 0.000005772 0.000002270 2 9 0.000002941 0.000004321 0.000002023 3 9 -0.000002802 -0.000002490 -0.000001299 4 8 -0.000001078 -0.000001371 -0.000000659 5 7 0.000004712 -0.000001386 0.000000098 6 7 0.000004498 -0.000003685 -0.000000841 7 7 0.000007632 -0.000003113 -0.000000410 8 7 -0.000001444 0.000001303 0.000000258 9 7 -0.000003601 -0.000007585 -0.000003304 10 6 0.000006345 -0.000004697 -0.000001125 11 6 0.000006589 -0.000001104 0.000000455 12 6 0.000003295 0.000000667 0.000000626 13 6 0.000000172 0.000000830 0.000000306 14 6 -0.000001138 0.000003207 0.000001095 15 6 -0.000004116 0.000003419 0.000000815 16 6 -0.000000927 0.000003250 0.000001140 17 6 -0.000000274 0.000004147 0.000001598 18 6 -0.000001141 0.000001740 0.000000542 19 6 -0.000003475 -0.000005774 -0.000002922 20 6 -0.000001631 -0.000000229 -0.000000296 21 6 -0.000000847 -0.000000019 -0.000000024 22 6 -0.000001242 -0.000001941 -0.000000923 23 6 -0.000002618 -0.000004077 -0.000001791 24 6 -0.000003487 -0.000004286 -0.000001906 25 6 -0.000002912 -0.000002397 -0.000001284 26 6 0.000000115 0.000000853 0.000000335 27 6 -0.000001367 -0.000000859 -0.000000437 28 6 -0.000001372 -0.000000773 -0.000000529 29 6 -0.000000119 0.000001016 0.000000398 30 6 0.000001324 0.000002748 0.000001296 31 6 0.000001521 0.000002587 0.000001183 32 1 0.000006667 -0.000006800 -0.000001826 33 1 0.000006936 0.000000908 0.000001136 34 1 -0.000001353 -0.000001211 -0.000000626 35 1 -0.000000099 0.000004806 0.000001863 36 1 0.000000139 0.000004937 0.000001933 37 1 0.000000170 0.000001633 0.000000640 38 1 -0.000000780 -0.000001679 -0.000000790 39 1 -0.000004520 -0.000005907 -0.000002839 40 1 -0.000003575 -0.000002548 -0.000001436 41 1 -0.000002321 -0.000002326 -0.000001168 42 1 -0.000000210 0.000001028 0.000000366 43 1 0.000002440 0.000004187 0.000001904 44 1 0.000004167 0.000002391 0.000001437 45 1 0.000003168 0.000000073 0.000000381 46 1 -0.000005137 0.000001783 0.000000080 47 1 -0.000005081 0.000005116 0.000001384 48 1 -0.000004316 0.000003536 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007632 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000049 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= -1.96D-11 DEPred=-4.44D-12 R= 4.40D+00 Trust test= 4.40D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.79784165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221176D-03 Skip linear search -- no minimum in search direction. 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 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 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0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 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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=-2.691809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902622 8.103312 6.707147 2 9 0 -1.697562 11.031058 3.033298 3 9 0 2.321387 9.169069 -0.073985 4 8 0 1.177220 8.315230 4.492741 5 7 0 1.079572 11.286804 4.980647 6 7 0 2.365570 11.070356 5.324624 7 7 0 2.158132 13.025399 4.211687 8 7 0 -0.480595 7.326327 6.511786 9 7 0 3.577260 4.015108 12.028385 10 6 0 2.968201 12.140259 4.843230 11 6 0 0.976826 12.448664 4.315855 12 6 0 0.046907 10.313871 5.240957 13 6 0 0.063457 9.133621 4.239666 14 6 0 -1.258227 8.319406 4.395993 15 6 0 -1.262746 7.089751 3.487176 16 6 0 -1.428023 7.895503 5.824432 17 6 0 -2.170541 7.374890 8.072387 18 6 0 -0.877244 7.027824 7.795495 19 6 0 2.820838 4.525193 11.312913 20 6 0 0.069069 6.385243 8.712451 21 6 0 -0.209534 6.270311 10.078509 22 6 0 0.686241 5.659428 10.933959 23 6 0 1.889850 5.153176 10.432449 24 6 0 2.181539 5.265123 9.070317 25 6 0 1.275830 5.875749 8.223193 26 6 0 0.192920 9.629568 2.812041 27 6 0 1.221440 9.171287 1.995206 28 6 0 1.317945 9.627566 0.693818 29 6 0 0.424516 10.533164 0.153481 30 6 0 -0.603805 11.000341 0.960222 31 6 0 -0.697593 10.542463 2.259101 32 1 0 4.028963 12.289568 4.958887 33 1 0 0.036866 12.824705 3.947726 34 1 0 0.991238 7.853636 5.328416 35 1 0 -2.085161 8.975306 4.125426 36 1 0 -2.727352 7.232305 8.982135 37 1 0 -1.127880 6.671764 10.482422 38 1 0 0.464236 5.577268 11.987849 39 1 0 3.110953 4.872853 8.683906 40 1 0 1.495126 5.957179 7.169191 41 1 0 1.937588 8.464212 2.381903 42 1 0 0.535073 10.864545 -0.868065 43 1 0 -1.328214 11.713652 0.596293 44 1 0 -0.907559 10.831583 5.209638 45 1 0 0.199229 9.921174 6.243409 46 1 0 -0.412441 6.452177 3.721747 47 1 0 -2.178369 6.518442 3.627687 48 1 0 -1.197886 7.387578 2.442205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646893 4.215456 4.784678 0.000000 5 N 5.382684 3.401477 5.619270 3.012944 0.000000 6 N 6.202303 4.664842 5.723794 3.113666 1.348688 7 N 7.487689 4.498041 5.767574 4.819426 2.185705 8 N 2.551095 5.225507 7.390478 2.793353 4.523702 9 N 9.328335 12.568169 13.213927 9.002064 10.430082 10 C 7.364624 5.125965 5.781465 4.238077 2.077062 11 C 6.296862 3.287386 5.642187 4.142067 1.342544 12 C 3.966863 2.903668 5.893423 2.414953 1.442483 13 C 3.993447 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752960 3.991112 5.463647 2.909707 5.033106 16 C 1.731130 4.206517 7.104320 2.955819 4.301270 17 C 1.711847 6.243693 9.474168 4.990552 5.951905 18 C 2.538372 6.275136 8.760415 4.097123 5.467303 19 C 8.171536 11.458370 12.307578 7.973744 9.425974 20 C 3.975418 7.547010 9.488101 4.770618 6.242818 21 C 4.688144 8.632146 10.857324 6.107830 7.267406 22 C 6.059575 9.846694 11.669023 6.984528 8.201463 23 C 6.748997 10.107743 11.256055 6.766577 8.246217 24 C 6.283994 9.205381 9.943772 5.591602 7.362090 25 C 4.971910 7.896410 8.987898 4.458370 6.311271 26 C 5.204199 2.363694 3.615463 2.349699 2.869744 27 C 6.352231 3.613440 2.343382 2.640544 3.661747 28 C 7.503110 4.066477 1.344111 4.021672 4.602911 29 C 7.741096 3.611711 2.347469 4.931021 4.929361 30 C 6.834068 2.344118 3.602760 4.781272 4.368024 31 C 5.531430 1.355745 4.055088 3.669419 3.334542 32 H 8.284203 6.171290 6.163045 4.913765 3.115271 33 H 6.208587 2.657365 5.895495 4.683248 2.125865 34 H 4.138282 4.753233 5.717131 0.972631 3.451867 35 H 2.844978 2.359893 6.090177 3.348694 4.011229 36 H 2.442323 7.132998 10.547707 6.047568 6.851536 37 H 4.410413 8.649708 11.382957 6.625010 7.512721 38 H 6.752957 10.705194 12.721551 8.011331 9.059708 39 H 7.106794 9.642338 9.786804 5.758050 7.679805 40 H 4.915237 7.283071 7.966338 3.581181 5.776444 41 H 6.501201 4.497481 2.583701 2.248554 3.931499 42 H 8.765043 4.498112 2.587686 5.970728 5.889160 43 H 7.270203 2.557605 4.499306 5.745326 5.020178 44 H 3.696792 2.323866 6.411451 3.345486 2.051427 45 H 3.625073 3.890305 6.706614 2.569117 2.057794 46 H 4.223726 4.805378 5.409519 2.567572 5.213880 47 H 3.538281 4.576918 6.401249 3.903427 5.931437 48 H 4.648454 3.724784 4.678697 3.272059 5.180199 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850542 6.688255 0.000000 9 N 9.807401 12.012494 7.606787 0.000000 10 C 1.318938 1.355924 6.152414 10.863492 0.000000 11 C 2.201353 1.318696 5.760600 11.720504 2.082982 12 C 2.440382 3.587346 3.289176 9.909943 3.468117 13 C 3.198093 4.419772 2.953782 9.960428 4.223943 14 C 4.643488 5.818235 2.463229 10.008112 5.715035 15 C 5.690879 6.889067 3.133048 10.287435 6.726620 16 C 4.972006 6.463535 1.301552 8.865627 6.189304 17 C 6.463975 8.097572 2.300816 7.744370 7.716402 18 C 5.741350 7.617617 1.376351 6.843713 7.045587 19 C 8.882906 11.095949 6.465031 1.159422 9.993384 20 C 6.221058 8.289314 2.455747 5.377765 7.516384 21 C 7.229869 9.255088 3.729632 4.819518 8.483067 22 C 7.972636 10.080324 4.867820 3.501363 9.181801 23 C 7.831297 10.037019 5.070818 2.586418 9.012299 24 C 6.911209 9.155803 4.228665 3.501533 8.108921 25 C 6.047576 8.245492 2.849231 4.820586 7.316581 26 C 3.620683 4.165662 4.409836 11.310036 4.258107 27 C 4.000065 4.543607 5.167232 11.523920 4.469587 28 C 4.962209 4.962518 6.509930 12.848213 5.123923 29 C 5.549503 5.068107 7.178514 13.908205 5.571968 30 C 5.279213 4.722413 6.658334 13.739687 5.397813 31 C 4.365669 4.258255 5.336285 12.502784 4.761167 32 H 2.094545 2.144705 6.883413 10.892590 1.077444 33 H 3.224353 2.147027 6.088869 12.467575 3.140560 34 H 3.498012 5.418105 1.960793 8.143180 4.745410 35 H 5.063231 5.866535 3.314887 10.914363 6.005716 36 H 7.351590 8.954612 3.340567 7.705720 8.582416 37 H 7.625922 9.512554 4.075952 5.620156 8.859052 38 H 8.842378 10.900120 5.825734 3.483232 10.019394 39 H 7.088682 9.347332 4.861775 3.484065 8.221092 40 H 5.504968 7.690653 2.492032 5.631934 6.768346 41 H 3.954082 4.919469 4.919179 10.748844 4.542424 42 H 6.460841 5.753911 8.246985 14.916034 6.337700 43 H 6.034482 5.190989 7.413510 14.629557 6.056207 44 H 3.283840 3.899641 3.763602 10.633589 4.107115 45 H 2.618743 4.195403 2.695815 8.930770 3.814714 46 H 5.622645 7.074966 2.924568 9.531906 6.711240 47 H 6.651833 7.841351 3.442839 10.486451 7.718131 48 H 5.879575 6.795510 4.132765 11.228108 6.760856 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439412 1.547852 0.000000 14 C 4.696026 2.528879 1.560203 0.000000 15 C 5.866885 3.896907 2.549992 1.529058 0.000000 16 C 5.365666 2.892121 2.503783 1.499654 2.477765 17 C 7.054122 4.644533 4.772173 3.903883 4.682901 18 C 6.703057 4.263546 4.238303 3.656493 4.325974 19 C 10.730358 8.835844 8.880967 8.881363 9.192103 20 C 7.544478 5.242697 5.249706 4.912689 5.438157 21 C 8.531569 6.310154 6.508852 6.131031 6.725058 22 C 9.485645 7.381250 7.567789 7.321300 7.829365 23 C 9.564020 7.548563 7.584868 7.508276 7.869308 24 C 8.698247 6.686592 6.541158 6.558197 6.809099 25 C 7.652445 5.486430 5.286972 5.200035 5.508904 26 C 3.289873 2.527691 1.516852 2.516199 3.004237 27 C 4.023238 3.635921 2.525855 3.555028 3.567905 28 C 4.603706 4.771061 3.793516 4.696173 4.572015 29 C 4.615143 5.106182 4.334281 5.072599 5.081089 30 C 3.981998 4.383989 3.832053 4.406836 4.702384 31 C 3.266116 3.081882 2.546894 3.134102 3.707935 32 H 3.123194 4.454179 5.118840 6.635768 7.563479 33 H 1.077242 2.824329 3.702707 4.709133 5.898372 34 H 4.705291 2.636696 1.919509 2.479203 3.009008 35 H 4.634246 2.753521 2.157468 1.089601 2.153845 36 H 7.918680 5.584709 5.821909 4.936884 5.688582 37 H 8.707980 6.489840 6.815573 6.306849 7.009021 38 H 10.312047 8.254097 8.534788 8.253634 8.805197 39 H 9.001515 7.130705 6.869690 7.025287 7.144919 40 H 7.109820 4.979577 4.552096 4.566366 4.737701 41 H 4.532008 3.894882 2.722456 3.780313 3.654163 42 H 5.438530 6.153185 5.413634 6.115877 6.037329 43 H 4.437183 5.042147 4.676267 5.095441 5.453618 44 H 2.639072 1.086283 2.183298 2.663836 4.134530 45 H 3.272358 1.087347 2.157234 2.846539 4.213211 46 H 6.183922 4.175126 2.772159 2.157894 1.088367 47 H 6.752507 4.686125 3.498494 2.163429 1.088348 48 H 5.818464 4.236238 2.805445 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218343 0.000000 21 C 4.714142 3.014991 2.496361 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446752 2.417190 23 C 6.305748 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140565 3.761335 2.479098 3.709099 1.398295 26 C 3.835224 6.191992 5.722686 10.257944 6.734673 27 C 4.828069 7.187817 6.530104 10.533941 7.362837 28 C 6.071539 8.466839 7.874727 11.876787 8.739040 29 C 6.522947 8.911683 8.507782 12.898488 9.517749 30 C 5.829227 8.135198 7.910538 12.682031 9.047040 31 C 4.500167 6.782137 6.560229 11.426215 7.714659 32 H 7.059438 8.501871 7.733250 10.105382 8.039344 33 H 5.474026 7.182337 7.017461 11.440209 8.010637 34 H 2.469941 4.213719 3.203072 7.088030 3.802402 35 H 2.117646 4.259944 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718419 2.721981 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667578 3.396647 39 H 6.157541 5.876081 4.619403 2.667717 3.397234 40 H 3.756365 4.032714 2.677064 4.580232 2.144417 41 H 4.847863 7.102462 6.268450 9.800966 6.920210 42 H 7.580136 9.971445 9.579787 13.920787 10.586197 43 H 6.474693 8.684834 8.601677 13.554870 9.808993 44 H 3.044572 4.662530 4.599582 9.535274 5.743991 45 H 2.631888 3.929954 3.455320 7.854255 4.314617 46 H 2.745156 4.782299 4.140390 8.473084 5.014325 47 H 2.699075 4.526469 4.395796 9.382314 5.560894 48 H 3.427887 5.713595 5.374937 10.150510 6.475016 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999349 7.884733 6.674161 27 C 8.706499 9.618778 9.369048 8.138618 7.046372 28 C 10.083490 11.000257 10.732575 9.483799 8.412455 29 C 10.820356 11.833871 11.693958 10.504730 9.356094 30 C 10.279678 11.387054 11.407486 10.316226 9.085440 31 C 8.923711 10.050481 10.126346 9.084733 7.825791 32 H 8.966987 9.530689 9.244663 8.346237 7.705357 33 H 8.978157 10.028476 10.214575 9.380184 8.252433 34 H 5.148995 6.027411 5.843898 4.703089 3.517494 35 H 6.802512 8.064232 8.377823 7.511467 6.139642 36 H 2.909790 4.235113 5.267329 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286198 9.086823 8.704972 7.418124 6.423296 42 H 11.894910 12.899762 12.734079 11.525442 10.396527 43 H 10.990624 12.148209 12.253397 11.212090 9.951470 44 H 6.708080 7.877768 8.206556 7.445324 6.197499 45 H 5.310733 6.356172 6.568110 5.796532 4.630776 46 H 6.362599 7.338362 7.212591 6.061768 4.842060 47 H 6.749147 7.894651 8.044821 7.085325 5.784740 48 H 7.780634 8.868276 8.852721 7.736744 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138071 5.137048 5.711977 6.258508 6.254116 33 H 3.394559 4.308481 4.738225 4.449464 3.558643 34 H 3.181728 3.591585 4.973235 5.854997 5.614894 35 H 2.709740 3.938255 4.876731 4.949924 4.039022 36 H 7.234979 8.256500 9.528794 9.938565 9.113651 37 H 8.326336 9.154221 10.513591 11.135860 10.472991 38 H 10.034451 10.646278 12.028668 12.830227 12.335274 39 H 8.100621 8.172239 9.469090 10.584149 10.535693 40 H 5.845250 6.097173 7.445374 8.444290 8.269842 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197832 5.176404 5.237195 4.263600 45 H 3.443742 4.433337 5.668835 6.124746 5.451745 46 H 3.360037 3.611658 4.716534 5.485205 5.324325 47 H 3.995922 4.610995 5.522540 5.912961 5.448122 48 H 2.664140 3.038843 3.795235 4.214873 3.949843 31 32 33 34 35 31 C 0.000000 32 H 5.716778 0.000000 33 H 2.932493 4.152789 0.000000 34 H 4.416178 5.389046 5.246776 0.000000 35 H 2.804370 7.004391 4.399142 3.488489 0.000000 36 H 7.763778 9.349344 8.016303 5.250108 5.199816 37 H 9.098927 9.416061 9.050833 5.696601 6.828916 38 H 10.984149 10.352225 10.832893 7.057452 8.936653 39 H 9.376972 8.350220 9.752608 4.963625 8.038000 40 H 7.066953 7.169723 7.724460 2.690522 5.584984 41 H 3.358331 5.064390 5.007839 3.154413 4.414023 42 H 3.376739 6.941997 5.223244 6.904349 5.947251 43 H 2.129389 6.932766 3.785496 6.532424 4.530594 44 H 2.972094 5.153430 2.541043 3.533794 2.451127 45 H 4.130980 4.682537 3.704999 2.395664 3.255603 46 H 4.353284 7.438530 6.392344 2.552604 3.054035 47 H 4.500940 8.579566 6.691685 3.836878 2.508508 48 H 3.199549 7.594942 5.775254 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263489 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304107 4.943526 4.291544 0.000000 40 H 4.768861 4.285824 4.942320 2.465972 0.000000 41 H 8.175716 8.844681 10.138018 7.347781 5.422095 42 H 10.993772 12.213860 13.900893 11.566143 9.465803 43 H 9.610536 11.099384 13.062757 11.485304 9.182114 44 H 5.522516 6.719739 8.685262 7.982821 5.776898 45 H 4.826543 5.503555 7.206826 6.318205 4.271964 46 H 5.799922 6.801970 8.358376 6.287415 3.970983 47 H 5.429650 6.936457 8.818247 7.500016 5.133404 48 H 6.718189 8.072322 9.856936 7.990542 5.625190 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246659 4.715713 0.000000 45 H 4.478377 7.181629 6.118494 1.767061 0.000000 46 H 3.371366 6.436859 6.187909 4.651684 4.332074 47 H 4.720074 6.816388 6.074727 4.766625 4.906481 48 H 3.315717 5.103952 4.705241 4.427657 4.777048 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6626750100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228225384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000030 0.000013 -0.000013 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2185 1231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000081 0.000005794 0.000002233 2 9 0.000002906 0.000004378 0.000002041 3 9 -0.000002805 -0.000002485 -0.000001313 4 8 -0.000001124 -0.000001337 -0.000000634 5 7 0.000004977 -0.000001201 0.000000071 6 7 0.000004894 -0.000003864 -0.000001008 7 7 0.000007390 -0.000003158 -0.000000177 8 7 -0.000001559 0.000001280 0.000000398 9 7 -0.000003707 -0.000007476 -0.000003387 10 6 0.000006285 -0.000004916 -0.000001080 11 6 0.000006417 -0.000000753 0.000000314 12 6 0.000003052 0.000000447 0.000000578 13 6 0.000000404 0.000000717 0.000000352 14 6 -0.000001183 0.000003259 0.000001159 15 6 -0.000004128 0.000003446 0.000000898 16 6 -0.000000874 0.000003120 0.000001148 17 6 -0.000000247 0.000004033 0.000001497 18 6 -0.000001056 0.000001780 0.000000560 19 6 -0.000003112 -0.000006059 -0.000002584 20 6 -0.000001647 -0.000000214 -0.000000279 21 6 -0.000000882 -0.000000016 -0.000000138 22 6 -0.000001444 -0.000001835 -0.000000911 23 6 -0.000002716 -0.000003993 -0.000001894 24 6 -0.000003496 -0.000004234 -0.000002143 25 6 -0.000002920 -0.000002372 -0.000001284 26 6 0.000000164 0.000000892 0.000000384 27 6 -0.000001193 -0.000000936 -0.000000596 28 6 -0.000001467 -0.000000762 -0.000000365 29 6 -0.000000046 0.000001007 0.000000339 30 6 0.000001447 0.000002749 0.000001144 31 6 0.000001369 0.000002720 0.000001223 32 1 0.000006683 -0.000006788 -0.000001873 33 1 0.000006943 0.000000876 0.000001201 34 1 -0.000001330 -0.000001183 -0.000000627 35 1 -0.000000170 0.000004846 0.000001850 36 1 0.000000155 0.000004965 0.000001947 37 1 0.000000181 0.000001615 0.000000661 38 1 -0.000000782 -0.000001699 -0.000000717 39 1 -0.000004467 -0.000005903 -0.000002835 40 1 -0.000003549 -0.000002551 -0.000001383 41 1 -0.000002379 -0.000002295 -0.000001195 42 1 -0.000000228 0.000001032 0.000000398 43 1 0.000002424 0.000004199 0.000001934 44 1 0.000004059 0.000002353 0.000001370 45 1 0.000003211 0.000000107 0.000000435 46 1 -0.000005137 0.000001784 0.000000084 47 1 -0.000005076 0.000005093 0.000001363 48 1 -0.000004318 0.000003536 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007476 RMS 0.000002833 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 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= 1.01D-10 DEPred=-2.69D-11 R=-3.77D+00 Trust test=-3.77D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.76382923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46129 0.53871 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 0.00000 2.49198 R13 2.45958 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00537 -0.00000 -0.00000 0.00000 0.00000 0.00537 D101 3.13376 0.00000 0.00000 -0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 -0.00000 0.00000 -0.00000 0.02861 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 -0.00000 0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 0.00000 3.12270 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.622792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902628 8.103294 6.707137 2 9 0 -1.697549 11.031066 3.033315 3 9 0 2.321378 9.169076 -0.073994 4 8 0 1.177220 8.315210 4.492730 5 7 0 1.079582 11.286791 4.980643 6 7 0 2.365589 11.070333 5.324579 7 7 0 2.158123 13.025402 4.211692 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577260 4.015139 12.028405 10 6 0 2.968208 12.140246 4.843192 11 6 0 0.976818 12.448666 4.315880 12 6 0 0.046922 10.313855 5.240961 13 6 0 0.063461 9.133611 4.239664 14 6 0 -1.258227 8.319402 4.395990 15 6 0 -1.262754 7.089750 3.487169 16 6 0 -1.428024 7.895496 5.824428 17 6 0 -2.170549 7.374874 8.072379 18 6 0 -0.877248 7.027816 7.795491 19 6 0 2.820837 4.525216 11.312928 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209545 6.270304 10.078507 22 6 0 0.686231 5.659430 10.933962 23 6 0 1.889849 5.153191 10.432459 24 6 0 2.181545 5.265143 9.070330 25 6 0 1.275835 5.875761 8.223201 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221437 9.171285 1.995200 28 6 0 1.317942 9.627573 0.693815 29 6 0 0.424517 10.533181 0.153488 30 6 0 -0.603798 11.000359 0.960236 31 6 0 -0.697586 10.542471 2.259112 32 1 0 4.028974 12.289551 4.958822 33 1 0 0.036849 12.824718 3.947785 34 1 0 0.991240 7.853619 5.328406 35 1 0 -2.085158 8.975308 4.125427 36 1 0 -2.727362 7.232286 8.982125 37 1 0 -1.127898 6.671747 10.482416 38 1 0 0.464219 5.577265 11.987850 39 1 0 3.110966 4.872884 8.683923 40 1 0 1.495138 5.957196 7.169201 41 1 0 1.937583 8.464202 2.381889 42 1 0 0.535073 10.864570 -0.868055 43 1 0 -1.328204 11.713677 0.596315 44 1 0 -0.907545 10.831565 5.209656 45 1 0 0.199256 9.921153 6.243409 46 1 0 -0.412454 6.452169 3.721738 47 1 0 -2.178381 6.518447 3.627677 48 1 0 -1.197893 7.387581 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646899 4.215456 4.784679 0.000000 5 N 5.382697 3.401462 5.619264 3.012953 0.000000 6 N 6.202330 4.664818 5.723751 3.113663 1.348688 7 N 7.487696 4.498017 5.767582 4.819446 2.185704 8 N 2.551095 5.225500 7.390485 2.793355 4.523699 9 N 9.328335 12.568154 13.213945 9.002066 10.430065 10 C 7.364644 5.125937 5.781432 4.238084 2.077062 11 C 6.296862 3.287371 5.642211 4.142088 1.342544 12 C 3.966875 2.903666 5.893421 2.414954 1.442483 13 C 3.993452 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752953 3.991115 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301273 17 C 1.711847 6.243688 9.474173 4.990559 5.951914 18 C 2.538372 6.275128 8.760422 4.097127 5.467305 19 C 8.171536 11.458355 12.307595 7.973747 9.425959 20 C 3.975418 7.547000 9.488112 4.770622 6.242813 21 C 4.688143 8.632135 10.857335 6.107837 7.267407 22 C 6.059574 9.846681 11.669037 6.984534 8.201459 23 C 6.748997 10.107729 11.256070 6.766579 8.246205 24 C 6.283995 9.205368 9.943787 5.591601 7.362072 25 C 4.971911 7.896398 8.987910 4.458368 6.311255 26 C 5.204202 2.363694 3.615463 2.349699 2.869737 27 C 6.352234 3.613441 2.343382 2.640544 3.661743 28 C 7.503111 4.066477 1.344111 4.021673 4.602902 29 C 7.741096 3.611711 2.347469 4.931022 4.929347 30 C 6.834068 2.344118 3.602760 4.781272 4.368007 31 C 5.531431 1.355745 4.055088 3.669419 3.334527 32 H 8.284229 6.171258 6.162993 4.913769 3.115271 33 H 6.208574 2.657363 5.895548 4.683275 2.125866 34 H 4.138290 4.753231 5.717134 0.972631 3.451872 35 H 2.844977 2.359893 6.090176 3.348693 4.011225 36 H 2.442323 7.132993 10.547712 6.047574 6.851547 37 H 4.410411 8.649698 11.382967 6.625019 7.512730 38 H 6.752956 10.705181 12.721566 8.011338 9.059708 39 H 7.106795 9.642324 9.786819 5.758045 7.679779 40 H 4.915240 7.283060 7.966349 3.581173 5.776422 41 H 6.501205 4.497481 2.583701 2.248555 3.931500 42 H 8.765043 4.498112 2.587686 5.970729 5.889145 43 H 7.270202 2.557605 4.499306 5.745326 5.020159 44 H 3.696792 2.323870 6.411456 3.345485 2.051426 45 H 3.625098 3.890307 6.706609 2.569113 2.057795 46 H 4.223717 4.805382 5.409529 2.567570 5.213884 47 H 3.538269 4.576920 6.401253 3.903426 5.931437 48 H 4.648448 3.724790 4.678699 3.272054 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688255 0.000000 9 N 9.807405 12.012484 7.606789 0.000000 10 C 1.318938 1.355924 6.152422 10.863498 0.000000 11 C 2.201354 1.318696 5.760594 11.720482 2.082982 12 C 2.440383 3.587346 3.289165 9.909919 3.468117 13 C 3.198082 4.419778 2.953780 9.960422 4.223939 14 C 4.643484 5.818235 2.463230 10.008115 5.715032 15 C 5.690869 6.889071 3.133056 10.287453 6.726615 16 C 4.972016 6.463537 1.301552 8.865628 6.189312 17 C 6.464006 8.097578 2.300816 7.744369 7.716427 18 C 5.741371 7.617619 1.376351 6.843714 7.045604 19 C 8.882912 11.095941 6.465032 1.159422 9.993392 20 C 6.221075 8.289313 2.455748 5.377765 7.516399 21 C 7.229898 9.255091 3.729633 4.819518 8.483092 22 C 7.972660 10.080324 4.867821 3.501363 9.181823 23 C 7.831306 10.037013 5.070819 2.586418 9.012309 24 C 6.911205 9.155792 4.228666 3.501534 8.108919 25 C 6.047574 8.245483 2.849232 4.820586 7.316581 26 C 3.620654 4.165662 4.409836 11.310035 4.258086 27 C 4.000029 4.543615 5.167236 11.523929 4.469563 28 C 4.962166 4.962520 6.509935 12.848223 5.123888 29 C 5.549457 5.068094 7.178516 13.908210 5.571925 30 C 5.279171 4.722392 6.658333 13.739683 5.397770 31 C 4.365635 4.258238 5.336283 12.502778 4.761134 32 H 2.094545 2.144705 6.883425 10.892610 1.077444 33 H 3.224353 2.147027 6.088857 12.467541 3.140560 34 H 3.498014 5.418119 1.960796 8.143181 4.745420 35 H 5.063224 5.866527 3.314886 10.914362 6.005708 36 H 7.351625 8.954618 3.340567 7.705719 8.582445 37 H 7.625962 9.512562 4.075952 5.620156 8.859086 38 H 8.842408 10.900123 5.825734 3.483232 10.019422 39 H 7.088664 9.347316 4.861776 3.484065 8.221079 40 H 5.504951 7.690640 2.492033 5.631934 6.768335 41 H 3.954053 4.919488 4.919186 10.748859 4.542411 42 H 6.460793 5.753897 8.246987 14.916041 6.337653 43 H 6.034441 5.190959 7.413507 14.629550 6.056161 44 H 3.283842 3.899637 3.763581 10.633554 4.107116 45 H 2.618752 4.195402 2.695804 8.930738 3.814719 46 H 5.622638 7.074978 2.924576 9.531928 6.711241 47 H 6.651827 7.841352 3.442850 10.486476 7.718126 48 H 5.879556 6.795512 4.132771 11.228125 6.760842 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439422 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503784 1.499654 2.477765 17 C 7.054117 4.644536 4.772175 3.903883 4.682898 18 C 6.703049 4.263539 4.238303 3.656494 4.325979 19 C 10.730338 8.835820 8.880962 8.881365 9.192120 20 C 7.544466 5.242683 5.249704 4.912690 5.438166 21 C 8.531558 6.310145 6.508852 6.131031 6.725064 22 C 9.485631 7.381236 7.567788 7.321302 7.829374 23 C 9.564002 7.548542 7.584863 7.508278 7.869322 24 C 8.698227 6.686566 6.541151 6.558200 6.809117 25 C 7.652427 5.486406 5.286965 5.200038 5.508920 26 C 3.289886 2.527690 1.516852 2.516200 3.004240 27 C 4.023260 3.635920 2.525856 3.555029 3.567908 28 C 4.603725 4.771059 3.793516 4.696175 4.572020 29 C 4.615152 5.106179 4.334281 5.072600 5.081095 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118832 6.635764 7.563470 33 H 1.077242 2.824330 3.702725 4.709138 5.898388 34 H 4.705304 2.636692 1.919509 2.479205 3.009010 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918675 5.584714 5.821913 4.936883 5.688579 37 H 8.707973 6.489838 6.815575 6.306849 7.009023 38 H 10.312034 8.254086 8.534787 8.253635 8.805205 39 H 9.001492 7.130674 6.869681 7.025291 7.144941 40 H 7.109802 4.979549 4.552087 4.566370 4.737722 41 H 4.532035 3.894882 2.722456 3.780313 3.654164 42 H 5.438537 6.153183 5.413634 6.115879 6.037336 43 H 4.437173 5.042144 4.676266 5.095442 5.453624 44 H 2.639067 1.086283 2.183297 2.663831 4.134527 45 H 3.272354 1.087347 2.157234 2.846545 4.213214 46 H 6.183936 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818474 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257943 6.734673 27 C 4.828071 7.187821 6.530108 10.533949 7.362843 28 C 6.071541 8.466842 7.874731 11.876797 8.739046 29 C 6.522948 8.911684 8.507784 12.898492 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047038 31 C 4.500166 6.782136 6.560227 11.426209 7.714655 32 H 7.059449 8.501904 7.733276 10.105403 8.039370 33 H 5.474018 7.182317 7.017441 11.440177 8.010613 34 H 2.469945 4.213726 3.203077 7.088031 3.802406 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677065 4.580232 2.144417 41 H 4.847866 7.102468 6.268458 9.800980 6.920220 42 H 7.580137 9.971446 9.579789 13.920793 10.586201 43 H 6.474692 8.684831 8.601674 13.554863 9.808988 44 H 3.044560 4.662518 4.599562 9.535240 5.743965 45 H 2.631895 3.929967 3.455317 7.854224 4.314601 46 H 2.745155 4.782296 4.140395 8.473104 5.014335 47 H 2.699076 4.526467 4.395802 9.382337 5.560907 48 H 3.427887 5.713593 5.374940 10.150525 6.475024 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999348 7.884731 6.674159 27 C 8.706507 9.618786 9.369055 8.138624 7.046377 28 C 10.083497 11.000265 10.732584 9.483807 8.412462 29 C 10.820359 11.833874 11.693962 10.504734 9.356098 30 C 10.279676 11.387051 11.407483 10.316223 9.085438 31 C 8.923707 10.050476 10.126340 9.084727 7.825786 32 H 8.967026 9.530726 9.244686 8.346245 7.705365 33 H 8.978129 10.028446 10.214545 9.380157 8.252409 34 H 5.149003 6.027417 5.843900 4.703086 3.517492 35 H 6.802509 8.064230 8.377823 7.511467 6.139642 36 H 2.909788 4.235111 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286210 9.086836 8.704985 7.418135 6.423306 42 H 11.894913 12.899766 12.734084 11.525448 10.396532 43 H 10.990618 12.148202 12.253391 11.212085 9.951466 44 H 6.708056 7.877740 8.206523 7.445289 6.197467 45 H 5.310724 6.356156 6.568082 5.796497 4.630744 46 H 6.362607 7.338374 7.212609 6.061790 4.842079 47 H 6.749156 7.894664 8.044842 7.085351 5.784764 48 H 7.780639 8.868285 8.852735 7.736760 6.467218 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138042 5.137013 5.711926 6.258448 6.254061 33 H 3.394593 4.308527 4.738275 4.449508 3.558675 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234981 8.256504 9.528796 9.938566 9.113649 37 H 8.326339 9.154229 10.513598 11.135862 10.472988 38 H 10.034452 10.646287 12.028677 12.830231 12.335270 39 H 8.100617 8.172245 9.469099 10.584153 10.535690 40 H 5.845246 6.097177 7.445380 8.444294 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197836 5.176409 5.237200 4.263605 45 H 3.443741 4.433333 5.668830 6.124742 5.451743 46 H 3.360042 3.611665 4.716543 5.485215 5.324334 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038843 3.795239 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716737 0.000000 33 H 2.932518 4.152789 0.000000 34 H 4.416178 5.389056 5.246790 0.000000 35 H 2.804370 7.004381 4.399139 3.488491 0.000000 36 H 7.763776 9.349384 8.016279 5.250116 5.199814 37 H 9.098923 9.416111 9.050806 5.696611 6.828913 38 H 10.984144 10.352270 10.832860 7.057459 8.936650 39 H 9.376965 8.350214 9.752582 4.963619 8.038001 40 H 7.066948 7.169716 7.724440 2.690512 5.584986 41 H 3.358331 5.064365 5.007885 3.154416 4.414022 42 H 3.376739 6.941931 5.223287 6.904350 5.947250 43 H 2.129389 6.932708 3.785516 6.532424 4.530594 44 H 2.972099 5.153431 2.541034 3.533787 2.451126 45 H 4.130979 4.682544 3.704991 2.395656 3.255613 46 H 4.353291 7.438527 6.392366 2.552607 3.054035 47 H 4.500943 8.579560 6.691693 3.836882 2.508507 48 H 3.199556 7.594922 5.775278 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175723 8.844693 10.138032 7.347791 5.422102 42 H 10.993772 12.213862 13.900896 11.566150 9.465808 43 H 9.610532 11.099378 13.062749 11.485299 9.182111 44 H 5.522506 6.719720 8.685236 7.982784 5.776865 45 H 4.826558 5.503558 7.206814 6.318163 4.271926 46 H 5.799918 6.801973 8.358387 6.287441 3.971008 47 H 5.429646 6.936459 8.818257 7.500047 5.133433 48 H 6.718186 8.072324 9.856943 7.990562 5.625208 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371371 6.436869 6.187918 4.651680 4.332074 47 H 4.720075 6.816394 6.074732 4.766620 4.906487 48 H 3.315714 5.103960 4.705250 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630310542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231785742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000017 -0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3084 1615. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000108 0.000005780 0.000002265 2 9 0.000002943 0.000004334 0.000002025 3 9 -0.000002787 -0.000002497 -0.000001311 4 8 -0.000001090 -0.000001379 -0.000000673 5 7 0.000004738 -0.000001400 0.000000104 6 7 0.000004585 -0.000003729 -0.000000895 7 7 0.000007695 -0.000003167 -0.000000296 8 7 -0.000001498 0.000001298 0.000000313 9 7 -0.000003671 -0.000007530 -0.000003364 10 6 0.000006324 -0.000004650 -0.000001186 11 6 0.000006499 -0.000001018 0.000000443 12 6 0.000003186 0.000000624 0.000000591 13 6 0.000000248 0.000000851 0.000000343 14 6 -0.000001153 0.000003205 0.000001094 15 6 -0.000004108 0.000003424 0.000000841 16 6 -0.000000869 0.000003210 0.000001142 17 6 -0.000000239 0.000004099 0.000001574 18 6 -0.000001121 0.000001754 0.000000549 19 6 -0.000003200 -0.000005967 -0.000002667 20 6 -0.000001637 -0.000000225 -0.000000301 21 6 -0.000000855 -0.000000013 -0.000000093 22 6 -0.000001383 -0.000001874 -0.000000889 23 6 -0.000002724 -0.000004003 -0.000001859 24 6 -0.000003478 -0.000004256 -0.000002085 25 6 -0.000002959 -0.000002370 -0.000001285 26 6 0.000000087 0.000000886 0.000000355 27 6 -0.000001318 -0.000000881 -0.000000481 28 6 -0.000001436 -0.000000738 -0.000000493 29 6 -0.000000088 0.000001002 0.000000387 30 6 0.000001379 0.000002733 0.000001258 31 6 0.000001501 0.000002603 0.000001204 32 1 0.000006658 -0.000006808 -0.000001842 33 1 0.000006921 0.000000902 0.000001154 34 1 -0.000001345 -0.000001201 -0.000000624 35 1 -0.000000123 0.000004819 0.000001861 36 1 0.000000144 0.000004947 0.000001930 37 1 0.000000178 0.000001623 0.000000650 38 1 -0.000000773 -0.000001691 -0.000000756 39 1 -0.000004479 -0.000005917 -0.000002834 40 1 -0.000003560 -0.000002553 -0.000001411 41 1 -0.000002329 -0.000002327 -0.000001172 42 1 -0.000000217 0.000001029 0.000000383 43 1 0.000002430 0.000004196 0.000001913 44 1 0.000004178 0.000002363 0.000001417 45 1 0.000003181 0.000000085 0.000000400 46 1 -0.000005145 0.000001788 0.000000079 47 1 -0.000005082 0.000005105 0.000001377 48 1 -0.000004317 0.000003535 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007695 RMS 0.000002833 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 0.000000020 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= -1.14D-10 DEPred=-2.62D-11 R= 4.35D+00 Trust test= 4.35D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.08235766D-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= 2.22221173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 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2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24439 0.00000 0.00000 0.00000 0.00000 1.24439 D6 -0.85038 -0.00000 0.00000 0.00000 0.00000 -0.85038 D7 -2.93369 0.00000 0.00000 0.00000 0.00000 -2.93369 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.643384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902625 8.103302 6.707141 2 9 0 -1.697555 11.031063 3.033307 3 9 0 2.321382 9.169074 -0.073990 4 8 0 1.177220 8.315219 4.492735 5 7 0 1.079577 11.286796 4.980645 6 7 0 2.365580 11.070343 5.324599 7 7 0 2.158127 13.025401 4.211691 8 7 0 -0.480595 7.326325 6.511785 9 7 0 3.577259 4.015126 12.028396 10 6 0 2.968204 12.140251 4.843209 11 6 0 0.976821 12.448665 4.315870 12 6 0 0.046915 10.313861 5.240959 13 6 0 0.063459 9.133615 4.239665 14 6 0 -1.258227 8.319403 4.395991 15 6 0 -1.262750 7.089750 3.487172 16 6 0 -1.428024 7.895499 5.824429 17 6 0 -2.170545 7.374881 8.072382 18 6 0 -0.877246 7.027819 7.795492 19 6 0 2.820837 4.525206 11.312922 20 6 0 0.069067 6.385243 8.712451 21 6 0 -0.209539 6.270309 10.078508 22 6 0 0.686236 5.659431 10.933961 23 6 0 1.889849 5.153184 10.432455 24 6 0 2.181542 5.265133 9.070324 25 6 0 1.275832 5.875754 8.223197 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221439 9.171286 1.995203 28 6 0 1.317943 9.627571 0.693817 29 6 0 0.424517 10.533174 0.153485 30 6 0 -0.603801 11.000351 0.960230 31 6 0 -0.697589 10.542467 2.259107 32 1 0 4.028969 12.289559 4.958851 33 1 0 0.036857 12.824712 3.947759 34 1 0 0.991239 7.853626 5.328410 35 1 0 -2.085159 8.975306 4.125426 36 1 0 -2.727358 7.232294 8.982129 37 1 0 -1.127888 6.671758 10.482419 38 1 0 0.464228 5.577270 11.987850 39 1 0 3.110959 4.872868 8.683915 40 1 0 1.495131 5.957186 7.169196 41 1 0 1.937585 8.464207 2.381895 42 1 0 0.535073 10.864559 -0.868059 43 1 0 -1.328208 11.713666 0.596306 44 1 0 -0.907551 10.831573 5.209648 45 1 0 0.199243 9.921162 6.243409 46 1 0 -0.412448 6.452172 3.721742 47 1 0 -2.178375 6.518445 3.627681 48 1 0 -1.197889 7.387579 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382691 3.401468 5.619267 3.012949 0.000000 6 N 6.202317 4.664828 5.723770 3.113664 1.348688 7 N 7.487693 4.498028 5.767579 4.819437 2.185705 8 N 2.551095 5.225503 7.390482 2.793354 4.523700 9 N 9.328335 12.568161 13.213938 9.002066 10.430072 10 C 7.364635 5.125949 5.781446 4.238081 2.077062 11 C 6.296862 3.287377 5.642200 4.142079 1.342544 12 C 3.966869 2.903667 5.893422 2.414954 1.442483 13 C 3.993450 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437372 3.822640 15 C 3.752956 3.991114 5.463649 2.909705 5.033106 16 C 1.731130 4.206516 7.104322 2.955820 4.301272 17 C 1.711847 6.243690 9.474171 4.990556 5.951909 18 C 2.538372 6.275131 8.760419 4.097126 5.467304 19 C 8.171536 11.458362 12.307588 7.973746 9.425965 20 C 3.975418 7.547004 9.488107 4.770620 6.242815 21 C 4.688143 8.632139 10.857330 6.107833 7.267405 22 C 6.059574 9.846686 11.669031 6.984531 8.201459 23 C 6.748997 10.107735 11.256064 6.766578 8.246210 24 C 6.283995 9.205374 9.943781 5.591602 7.362081 25 C 4.971911 7.896404 8.987905 4.458370 6.311263 26 C 5.204201 2.363694 3.615463 2.349699 2.869740 27 C 6.352232 3.613440 2.343382 2.640544 3.661745 28 C 7.503111 4.066477 1.344111 4.021672 4.602906 29 C 7.741096 3.611711 2.347469 4.931022 4.929354 30 C 6.834067 2.344118 3.602760 4.781272 4.368015 31 C 5.531430 1.355745 4.055088 3.669419 3.334533 32 H 8.284218 6.171272 6.163015 4.913767 3.115271 33 H 6.208579 2.657364 5.895525 4.683263 2.125866 34 H 4.138287 4.753232 5.717133 0.972631 3.451869 35 H 2.844977 2.359893 6.090176 3.348694 4.011227 36 H 2.442323 7.132995 10.547710 6.047571 6.851541 37 H 4.410412 8.649701 11.382962 6.625014 7.512723 38 H 6.752956 10.705186 12.721559 8.011335 9.059706 39 H 7.106795 9.642331 9.786814 5.758049 7.679792 40 H 4.915238 7.283066 7.966345 3.581178 5.776434 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765043 4.498112 2.587686 5.970729 5.889152 43 H 7.270202 2.557605 4.499306 5.745326 5.020167 44 H 3.696792 2.323868 6.411454 3.345485 2.051427 45 H 3.625086 3.890306 6.706611 2.569115 2.057795 46 H 4.223721 4.805380 5.409525 2.567571 5.213882 47 H 3.538275 4.576919 6.401251 3.903426 5.931437 48 H 4.648451 3.724788 4.678698 3.272055 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850546 6.688255 0.000000 9 N 9.807403 12.012488 7.606788 0.000000 10 C 1.318938 1.355924 6.152418 10.863495 0.000000 11 C 2.201353 1.318697 5.760597 11.720492 2.082982 12 C 2.440382 3.587346 3.289170 9.909930 3.468117 13 C 3.198087 4.419775 2.953781 9.960425 4.223940 14 C 4.643486 5.818235 2.463230 10.008114 5.715034 15 C 5.690873 6.889069 3.133052 10.287445 6.726617 16 C 4.972011 6.463536 1.301552 8.865628 6.189309 17 C 6.463992 8.097575 2.300816 7.744370 7.716415 18 C 5.741361 7.617618 1.376351 6.843714 7.045596 19 C 8.882910 11.095944 6.465032 1.159422 9.993388 20 C 6.221067 8.289313 2.455748 5.377765 7.516392 21 C 7.229884 9.255088 3.729632 4.819519 8.483079 22 C 7.972647 10.080322 4.867821 3.501363 9.181812 23 C 7.831301 10.037015 5.070819 2.586418 9.012304 24 C 6.911208 9.155797 4.228665 3.501533 8.108921 25 C 6.047576 8.245488 2.849232 4.820586 7.316582 26 C 3.620667 4.165662 4.409836 11.310035 4.258095 27 C 4.000045 4.543611 5.167235 11.523925 4.469573 28 C 4.962185 4.962519 6.509933 12.848219 5.123903 29 C 5.549477 5.068100 7.178516 13.908208 5.571944 30 C 5.279190 4.722401 6.658334 13.739685 5.397789 31 C 4.365650 4.258245 5.336284 12.502781 4.761149 32 H 2.094545 2.144705 6.883419 10.892601 1.077444 33 H 3.224353 2.147027 6.088862 12.467556 3.140560 34 H 3.498013 5.418112 1.960795 8.143181 4.745415 35 H 5.063227 5.866531 3.314886 10.914362 6.005711 36 H 7.351609 8.954615 3.340567 7.705720 8.582431 37 H 7.625941 9.512556 4.075952 5.620156 8.859068 38 H 8.842393 10.900119 5.825734 3.483232 10.019407 39 H 7.088674 9.347325 4.861776 3.484065 8.221087 40 H 5.504961 7.690648 2.492033 5.631934 6.768342 41 H 3.954065 4.919480 4.919183 10.748853 4.542416 42 H 6.460814 5.753903 8.246986 14.916039 6.337674 43 H 6.034459 5.190972 7.413508 14.629554 6.056181 44 H 3.283841 3.899639 3.763590 10.633569 4.107116 45 H 2.618748 4.195403 2.695809 8.930752 3.814717 46 H 5.622641 7.074973 2.924573 9.531918 6.711240 47 H 6.651830 7.841352 3.442845 10.486465 7.718128 48 H 5.879564 6.795511 4.132768 11.228117 6.760848 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439418 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866889 3.896907 2.549992 1.529058 0.000000 16 C 5.365665 2.892121 2.503784 1.499654 2.477765 17 C 7.054119 4.644534 4.772174 3.903883 4.682899 18 C 6.703052 4.263541 4.238303 3.656494 4.325977 19 C 10.730346 8.835831 8.880965 8.881364 9.192113 20 C 7.544471 5.242689 5.249705 4.912689 5.438162 21 C 8.531561 6.310148 6.508851 6.131031 6.725062 22 C 9.485635 7.381241 7.567788 7.321301 7.829370 23 C 9.564009 7.548551 7.584865 7.508277 7.869316 24 C 8.698237 6.686578 6.541154 6.558199 6.809109 25 C 7.652436 5.486417 5.286968 5.200037 5.508913 26 C 3.289880 2.527691 1.516852 2.516199 3.004239 27 C 4.023251 3.635921 2.525856 3.555029 3.567906 28 C 4.603716 4.771060 3.793516 4.696174 4.572018 29 C 4.615148 5.106180 4.334281 5.072599 5.081093 30 C 3.981997 4.383987 3.832053 4.406837 4.702387 31 C 3.266116 3.081881 2.546893 3.134103 3.707938 32 H 3.123194 4.454179 5.118835 6.635766 7.563473 33 H 1.077242 2.824330 3.702717 4.709136 5.898382 34 H 4.705298 2.636694 1.919509 2.479204 3.009009 35 H 4.634243 2.753522 2.157469 1.089601 2.153845 36 H 7.918677 5.584711 5.821911 4.936883 5.688581 37 H 8.707973 6.489837 6.815573 6.306848 7.009022 38 H 10.312037 8.254089 8.534787 8.253634 8.805202 39 H 9.001504 7.130689 6.869686 7.025289 7.144931 40 H 7.109811 4.979563 4.552092 4.566369 4.737712 41 H 4.532023 3.894882 2.722456 3.780313 3.654164 42 H 5.438534 6.153184 5.413634 6.115878 6.037333 43 H 4.437177 5.042145 4.676266 5.095442 5.453622 44 H 2.639070 1.086283 2.183297 2.663833 4.134529 45 H 3.272355 1.087347 2.157234 2.846543 4.213213 46 H 6.183930 4.175126 2.772160 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818470 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828070 7.187819 6.530106 10.533946 7.362841 28 C 6.071540 8.466841 7.874729 11.876793 8.739043 29 C 6.522948 8.911683 8.507783 12.898491 9.517751 30 C 5.829227 8.135197 7.910537 12.682030 9.047039 31 C 4.500167 6.782136 6.560228 11.426212 7.714656 32 H 7.059444 8.501889 7.733264 10.105393 8.039358 33 H 5.474021 7.182326 7.017450 11.440191 8.010624 34 H 2.469944 4.213723 3.203075 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718418 2.721980 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847865 7.102465 6.268454 9.800974 6.920216 42 H 7.580137 9.971445 9.579788 13.920791 10.586199 43 H 6.474693 8.684832 8.601675 13.554866 9.808990 44 H 3.044565 4.662523 4.599570 9.535255 5.743976 45 H 2.631892 3.929961 3.455318 7.854238 4.314607 46 H 2.745156 4.782297 4.140392 8.473095 5.014331 47 H 2.699076 4.526468 4.395800 9.382327 5.560902 48 H 3.427887 5.713594 5.374939 10.150518 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999349 7.884732 6.674160 27 C 8.706503 9.618782 9.369052 8.138622 7.046375 28 C 10.083494 11.000261 10.732581 9.483804 8.412459 29 C 10.820357 11.833873 11.693961 10.504733 9.356097 30 C 10.279676 11.387052 11.407484 10.316225 9.085439 31 C 8.923708 10.050478 10.126343 9.084730 7.825789 32 H 8.967007 9.530708 9.244675 8.346242 7.705362 33 H 8.978140 10.028458 10.214558 9.380170 8.252420 34 H 5.148999 6.027414 5.843899 4.703088 3.517494 35 H 6.802510 8.064230 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286205 9.086830 8.704979 7.418131 6.423302 42 H 11.894912 12.899764 12.734082 11.525446 10.396530 43 H 10.990620 12.148205 12.253394 11.212088 9.951468 44 H 6.708066 7.877751 8.206537 7.445305 6.197481 45 H 5.310726 6.356162 6.568094 5.796513 4.630759 46 H 6.362603 7.338369 7.212601 6.061780 4.842070 47 H 6.749153 7.894659 8.044833 7.085339 5.784753 48 H 7.780637 8.868281 8.852729 7.736753 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138054 5.137028 5.711948 6.258474 6.254085 33 H 3.394578 4.308507 4.738253 4.449488 3.558661 34 H 3.181728 3.591586 4.973236 5.854998 5.614894 35 H 2.709740 3.938254 4.876730 4.949924 4.039022 36 H 7.234980 8.256502 9.528795 9.938565 9.113650 37 H 8.326336 9.154224 10.513594 11.135860 10.472988 38 H 10.034450 10.646282 12.028672 12.830229 12.335271 39 H 8.100620 8.172244 9.469096 10.584152 10.535692 40 H 5.845249 6.097176 7.445379 8.444293 8.269843 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899031 4.197834 5.176406 5.237197 4.263603 45 H 3.443741 4.433334 5.668832 6.124744 5.451744 46 H 3.360040 3.611662 4.716539 5.485211 5.324331 47 H 3.995923 4.610996 5.522542 5.912963 5.448125 48 H 2.664141 3.038843 3.795237 4.214877 3.949848 31 32 33 34 35 31 C 0.000000 32 H 5.716755 0.000000 33 H 2.932507 4.152789 0.000000 34 H 4.416178 5.389051 5.246784 0.000000 35 H 2.804370 7.004386 4.399141 3.488490 0.000000 36 H 7.763777 9.349366 8.016289 5.250112 5.199815 37 H 9.098924 9.416086 9.050815 5.696606 6.828914 38 H 10.984145 10.352248 10.832873 7.057456 8.936651 39 H 9.376969 8.350219 9.752595 4.963622 8.038001 40 H 7.066951 7.169721 7.724450 2.690518 5.584986 41 H 3.358331 5.064375 5.007864 3.154415 4.414023 42 H 3.376739 6.941960 5.223268 6.904350 5.947251 43 H 2.129389 6.932734 3.785508 6.532424 4.530594 44 H 2.972097 5.153431 2.541038 3.533790 2.451127 45 H 4.130979 4.682541 3.704994 2.395659 3.255609 46 H 4.353288 7.438528 6.392357 2.552606 3.054035 47 H 4.500942 8.579562 6.691690 3.836880 2.508507 48 H 3.199553 7.594930 5.775268 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285825 4.942320 2.465972 0.000000 41 H 8.175720 8.844687 10.138026 7.347787 5.422100 42 H 10.993772 12.213860 13.900894 11.566148 9.465807 43 H 9.610533 11.099379 13.062751 11.485302 9.182113 44 H 5.522510 6.719726 8.685246 7.982801 5.776881 45 H 4.826551 5.503555 7.206817 6.318183 4.271945 46 H 5.799920 6.801972 8.358383 6.287429 3.970996 47 H 5.429649 6.936459 8.818254 7.500032 5.133420 48 H 6.718188 8.072323 9.856940 7.990553 5.625199 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246662 4.715715 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371369 6.436865 6.187915 4.651682 4.332074 47 H 4.720075 6.816391 6.074730 4.766622 4.906485 48 H 3.315715 5.103956 4.705246 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628869132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6230344370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3282 892. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000094 0.000005782 0.000002248 2 9 0.000002925 0.000004352 0.000002036 3 9 -0.000002808 -0.000002489 -0.000001304 4 8 -0.000001102 -0.000001358 -0.000000653 5 7 0.000004915 -0.000001230 0.000000074 6 7 0.000004715 -0.000003834 -0.000000972 7 7 0.000007496 -0.000003137 -0.000000256 8 7 -0.000001505 0.000001293 0.000000359 9 7 -0.000003712 -0.000007484 -0.000003396 10 6 0.000006307 -0.000004815 -0.000001114 11 6 0.000006418 -0.000000903 0.000000395 12 6 0.000003151 0.000000563 0.000000592 13 6 0.000000301 0.000000766 0.000000343 14 6 -0.000001167 0.000003223 0.000001120 15 6 -0.000004114 0.000003429 0.000000854 16 6 -0.000000887 0.000003191 0.000001141 17 6 -0.000000234 0.000004075 0.000001546 18 6 -0.000001080 0.000001752 0.000000556 19 6 -0.000003038 -0.000006092 -0.000002519 20 6 -0.000001643 -0.000000226 -0.000000277 21 6 -0.000000872 -0.000000004 -0.000000161 22 6 -0.000001502 -0.000001825 -0.000000865 23 6 -0.000002758 -0.000003969 -0.000001938 24 6 -0.000003459 -0.000004234 -0.000002197 25 6 -0.000002981 -0.000002354 -0.000001268 26 6 0.000000153 0.000000862 0.000000354 27 6 -0.000001280 -0.000000904 -0.000000523 28 6 -0.000001413 -0.000000780 -0.000000437 29 6 -0.000000080 0.000001012 0.000000368 30 6 0.000001385 0.000002762 0.000001206 31 6 0.000001432 0.000002661 0.000001212 32 1 0.000006692 -0.000006804 -0.000001855 33 1 0.000006951 0.000000895 0.000001194 34 1 -0.000001344 -0.000001192 -0.000000626 35 1 -0.000000138 0.000004830 0.000001855 36 1 0.000000141 0.000004950 0.000001936 37 1 0.000000189 0.000001605 0.000000655 38 1 -0.000000768 -0.000001707 -0.000000722 39 1 -0.000004463 -0.000005913 -0.000002818 40 1 -0.000003549 -0.000002551 -0.000001396 41 1 -0.000002358 -0.000002311 -0.000001186 42 1 -0.000000217 0.000001036 0.000000379 43 1 0.000002436 0.000004198 0.000001922 44 1 0.000004122 0.000002366 0.000001405 45 1 0.000003187 0.000000083 0.000000419 46 1 -0.000005140 0.000001786 0.000000082 47 1 -0.000005082 0.000005105 0.000001376 48 1 -0.000004318 0.000003538 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007496 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000035 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= 1.40D-10 DEPred=-1.64D-12 R=-8.52D+01 Trust test=-8.52D+01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.68089398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.492200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103275 6.707128 2 9 0 -1.697538 11.031075 3.033331 3 9 0 2.321368 9.169080 -0.074004 4 8 0 1.177219 8.315192 4.492719 5 7 0 1.079593 11.286779 4.980640 6 7 0 2.365607 11.070311 5.324539 7 7 0 2.158120 13.025402 4.211696 8 7 0 -0.480596 7.326322 6.511783 9 7 0 3.577262 4.015171 12.028424 10 6 0 2.968218 12.140231 4.843158 11 6 0 0.976816 12.448667 4.315902 12 6 0 0.046936 10.313840 5.240965 13 6 0 0.063464 9.133601 4.239661 14 6 0 -1.258228 8.319400 4.395987 15 6 0 -1.262764 7.089751 3.487162 16 6 0 -1.428026 7.895489 5.824424 17 6 0 -2.170557 7.374855 8.072370 18 6 0 -0.877252 7.027809 7.795488 19 6 0 2.820838 4.525240 11.312943 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209558 6.270292 10.078505 22 6 0 0.686219 5.659426 10.933965 23 6 0 1.889848 5.153206 10.432470 24 6 0 2.181554 5.265170 9.070343 25 6 0 1.275843 5.875779 8.223209 26 6 0 0.192925 9.629565 2.812041 27 6 0 1.221433 9.171282 1.995194 28 6 0 1.317937 9.627579 0.693812 29 6 0 0.424516 10.533196 0.153493 30 6 0 -0.603794 11.000375 0.960248 31 6 0 -0.697580 10.542479 2.259121 32 1 0 4.028987 12.289531 4.958763 33 1 0 0.036839 12.824729 3.947837 34 1 0 0.991241 7.853603 5.328397 35 1 0 -2.085155 8.975311 4.125428 36 1 0 -2.727373 7.232263 8.982114 37 1 0 -1.127920 6.671720 10.482408 38 1 0 0.464199 5.577253 11.987851 39 1 0 3.110984 4.872925 8.683942 40 1 0 1.495154 5.957223 7.169212 41 1 0 1.937575 8.464192 2.381876 42 1 0 0.535071 10.864591 -0.868048 43 1 0 -1.328196 11.713701 0.596334 44 1 0 -0.907531 10.831551 5.209672 45 1 0 0.199280 9.921134 6.243410 46 1 0 -0.412468 6.452164 3.721728 47 1 0 -2.178395 6.518454 3.627669 48 1 0 -1.197901 7.387585 2.442193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646905 4.215455 4.784679 0.000000 5 N 5.382713 3.401448 5.619259 3.012960 0.000000 6 N 6.202357 4.664796 5.723714 3.113659 1.348688 7 N 7.487707 4.497997 5.767589 4.819462 2.185704 8 N 2.551095 5.225493 7.390490 2.793356 4.523695 9 N 9.328336 12.568139 13.213963 9.002069 10.430048 10 C 7.364667 5.125912 5.781404 4.238090 2.077062 11 C 6.296867 3.287358 5.642232 4.142106 1.342544 12 C 3.966889 2.903664 5.893420 2.414955 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822638 15 C 3.752943 3.991118 5.463654 2.909702 5.033106 16 C 1.731130 4.206512 7.104325 2.955823 4.301275 17 C 1.711847 6.243686 9.474177 4.990565 5.951926 18 C 2.538372 6.275122 8.760428 4.097132 5.467307 19 C 8.171537 11.458342 12.307611 7.973749 9.425944 20 C 3.975418 7.546990 9.488121 4.770625 6.242809 21 C 4.688142 8.632127 10.857347 6.107845 7.267412 22 C 6.059573 9.846671 11.669051 6.984542 8.201459 23 C 6.748997 10.107717 11.256084 6.766582 8.246192 24 C 6.283996 9.205354 9.943799 5.591598 7.362049 25 C 4.971912 7.896385 8.987919 4.458365 6.311235 26 C 5.204205 2.363694 3.615463 2.349699 2.869732 27 C 6.352236 3.613440 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602895 29 C 7.741097 3.611712 2.347469 4.931022 4.929336 30 C 6.834068 2.344119 3.602760 4.781272 4.367993 31 C 5.531433 1.355745 4.055088 3.669419 3.334515 32 H 8.284256 6.171231 6.162947 4.913772 3.115271 33 H 6.208569 2.657363 5.895594 4.683298 2.125866 34 H 4.138297 4.753230 5.717137 0.972631 3.451875 35 H 2.844976 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132991 10.547716 6.047581 6.851561 37 H 4.410409 8.649693 11.382980 6.625032 7.512745 38 H 6.752954 10.705172 12.721581 8.011348 9.059713 39 H 7.106797 9.642308 9.786831 5.758038 7.679747 40 H 4.915242 7.283047 7.966356 3.581161 5.776392 41 H 6.501208 4.497481 2.583701 2.248555 3.931502 42 H 8.765043 4.498112 2.587686 5.970729 5.889133 43 H 7.270202 2.557605 4.499306 5.745326 5.020143 44 H 3.696797 2.323872 6.411460 3.345485 2.051426 45 H 3.625124 3.890308 6.706605 2.569111 2.057796 46 H 4.223708 4.805385 5.409535 2.567568 5.213886 47 H 3.538255 4.576922 6.401255 3.903424 5.931436 48 H 4.648440 3.724796 4.678699 3.272049 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850555 6.688254 0.000000 9 N 9.807405 12.012471 7.606790 0.000000 10 C 1.318938 1.355924 6.152427 10.863498 0.000000 11 C 2.201354 1.318697 5.760588 11.720460 2.082982 12 C 2.440383 3.587347 3.289155 9.909896 3.468117 13 C 3.198072 4.419782 2.953777 9.960418 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690860 6.889074 3.133063 10.287470 6.726610 16 C 4.972025 6.463539 1.301551 8.865629 6.189319 17 C 6.464035 8.097587 2.300816 7.744369 7.716451 18 C 5.741389 7.617622 1.376351 6.843714 7.045620 19 C 8.882914 11.095930 6.465034 1.159422 9.993394 20 C 6.221089 8.289312 2.455748 5.377766 7.516412 21 C 7.229927 9.255099 3.729633 4.819519 8.483119 22 C 7.972683 10.080327 4.867822 3.501363 9.181845 23 C 7.831311 10.037005 5.070820 2.586418 9.012314 24 C 6.911193 9.155774 4.228666 3.501534 8.108909 25 C 6.047564 8.245469 2.849233 4.820586 7.316573 26 C 3.620628 4.165661 4.409835 11.310034 4.258067 27 C 3.999998 4.543622 5.167239 11.523937 4.469543 28 C 4.962129 4.962521 6.509938 12.848233 5.123858 29 C 5.549418 5.068084 7.178518 13.908214 5.571887 30 C 5.279135 4.722374 6.658332 13.739680 5.397733 31 C 4.365605 4.258224 5.336280 12.502772 4.761106 32 H 2.094546 2.144705 6.883434 10.892621 1.077444 33 H 3.224353 2.147027 6.088845 12.467510 3.140560 34 H 3.498015 5.418130 1.960799 8.143182 4.745427 35 H 5.063218 5.866521 3.314885 10.914362 6.005700 36 H 7.351661 8.954629 3.340567 7.705719 8.582474 37 H 7.626005 9.512579 4.075953 5.620156 8.859125 38 H 8.842440 10.900131 5.825735 3.483232 10.019452 39 H 7.088636 9.347289 4.861777 3.484066 8.221055 40 H 5.504923 7.690616 2.492034 5.631934 6.768311 41 H 3.954028 4.919503 4.919191 10.748872 4.542400 42 H 6.460752 5.753885 8.246989 14.916047 6.337612 43 H 6.034406 5.190934 7.413505 14.629544 6.056121 44 H 3.283844 3.899634 3.763562 10.633522 4.107116 45 H 2.618760 4.195402 2.695794 8.930708 3.814723 46 H 5.622632 7.074988 2.924585 9.531950 6.711241 47 H 6.651821 7.841353 3.442860 10.486500 7.718122 48 H 5.879539 6.795513 4.132777 11.228142 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503785 1.499654 2.477765 17 C 7.054118 4.644542 4.772179 3.903882 4.682895 18 C 6.703044 4.263533 4.238303 3.656495 4.325983 19 C 10.730317 8.835799 8.880958 8.881368 9.192136 20 C 7.544455 5.242671 5.249702 4.912691 5.438175 21 C 8.531553 6.310140 6.508854 6.131032 6.725069 22 C 9.485621 7.381226 7.567788 7.321303 7.829383 23 C 9.563984 7.548522 7.584860 7.508281 7.869337 24 C 8.698203 6.686539 6.541143 6.558202 6.809136 25 C 7.652406 5.486381 5.286957 5.200040 5.508937 26 C 3.289897 2.527690 1.516852 2.516200 3.004242 27 C 4.023279 3.635920 2.525856 3.555029 3.567909 28 C 4.603741 4.771058 3.793516 4.696175 4.572022 29 C 4.615160 5.106177 4.334281 5.072601 5.081100 30 C 3.981995 4.383984 3.832053 4.406838 4.702395 31 C 3.266114 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118825 6.635759 7.563461 33 H 1.077242 2.824330 3.702741 4.709143 5.898403 34 H 4.705313 2.636688 1.919508 2.479207 3.009012 35 H 4.634237 2.753525 2.157469 1.089601 2.153845 36 H 7.918676 5.584721 5.821917 4.936883 5.688575 37 H 8.707975 6.489843 6.815581 6.306849 7.009023 38 H 10.312027 8.254080 8.534790 8.253636 8.805212 39 H 9.001462 7.130641 6.869670 7.025294 7.144964 40 H 7.109775 4.979517 4.552074 4.566373 4.737744 41 H 4.532059 3.894882 2.722456 3.780313 3.654164 42 H 5.438545 6.153181 5.413634 6.115880 6.037340 43 H 4.437165 5.042141 4.676266 5.095443 5.453630 44 H 2.639063 1.086283 2.183297 2.663828 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183947 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257943 6.734673 27 C 4.828073 7.187824 6.530112 10.533957 7.362848 28 C 6.071542 8.466845 7.874735 11.876806 8.739051 29 C 6.522949 8.911685 8.507786 12.898496 9.517754 30 C 5.829227 8.135197 7.910535 12.682025 9.047036 31 C 4.500166 6.782136 6.560224 11.426203 7.714651 32 H 7.059459 8.501937 7.733299 10.105416 8.039391 33 H 5.474012 7.182304 7.017426 11.440147 8.010592 34 H 2.469949 4.213734 3.203083 7.088033 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667718 3.397234 40 H 3.756369 4.032718 2.677066 4.580232 2.144418 41 H 4.847869 7.102474 6.268464 9.800993 6.920229 42 H 7.580138 9.971447 9.579791 13.920799 10.586204 43 H 6.474691 8.684830 8.601671 13.554857 9.808984 44 H 3.044552 4.662512 4.599546 9.535209 5.743942 45 H 2.631902 3.929982 3.455315 7.854196 4.314587 46 H 2.745155 4.782292 4.140399 8.473125 5.014347 47 H 2.699077 4.526462 4.395808 9.382359 5.560920 48 H 3.427887 5.713590 5.374944 10.150541 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053783 8.999348 7.884727 6.674155 27 C 8.706515 9.618795 9.369062 8.138629 7.046380 28 C 10.083505 11.000274 10.732592 9.483813 8.412466 29 C 10.820363 11.833879 11.693966 10.504736 9.356099 30 C 10.279675 11.387049 11.407480 10.316219 9.085434 31 C 8.923705 10.050473 10.126335 9.084720 7.825779 32 H 8.967065 9.530762 9.244702 8.346242 7.705363 33 H 8.978109 10.028422 10.214517 9.380128 8.252384 34 H 5.149011 6.027424 5.843902 4.703083 3.517488 35 H 6.802508 8.064228 8.377822 7.511467 6.139642 36 H 2.909785 4.235109 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151065 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286222 9.086849 8.704996 7.418144 6.423312 42 H 11.894918 12.899771 12.734089 11.525451 10.396535 43 H 10.990614 12.148198 12.253385 11.212079 9.951460 44 H 6.708039 7.877718 8.206494 7.445255 6.197435 45 H 5.310720 6.356144 6.568057 5.796461 4.630711 46 H 6.362614 7.338385 7.212627 6.061813 4.842101 47 H 6.749162 7.894675 8.044862 7.085377 5.784788 48 H 7.780644 8.868293 8.852749 7.736778 6.467233 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138016 5.136981 5.711882 6.258397 6.254015 33 H 3.394623 4.308567 4.738318 4.449546 3.558702 34 H 3.181729 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234984 8.256508 9.528799 9.938567 9.113649 37 H 8.326344 9.154238 10.513607 11.135867 10.472989 38 H 10.034455 10.646297 12.028687 12.830236 12.335270 39 H 8.100611 8.172247 9.469104 10.584154 10.535685 40 H 5.845240 6.097176 7.445382 8.444294 8.269836 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237204 4.263609 45 H 3.443739 4.433330 5.668827 6.124739 5.451742 46 H 3.360046 3.611670 4.716549 5.485223 5.324341 47 H 3.995925 4.610998 5.522545 5.912968 5.448130 48 H 2.664143 3.038842 3.795240 4.214885 3.949858 31 32 33 34 35 31 C 0.000000 32 H 5.716703 0.000000 33 H 2.932541 4.152789 0.000000 34 H 4.416178 5.389062 5.246801 0.000000 35 H 2.804369 7.004373 4.399138 3.488492 0.000000 36 H 7.763776 9.349423 8.016264 5.250124 5.199813 37 H 9.098924 9.416164 9.050790 5.696624 6.828911 38 H 10.984142 10.352316 10.832837 7.057468 8.936648 39 H 9.376957 8.350193 9.752550 4.963610 8.038002 40 H 7.066940 7.169695 7.724414 2.690499 5.584988 41 H 3.358331 5.064343 5.007925 3.154418 4.414021 42 H 3.376739 6.941875 5.223324 6.904352 5.947249 43 H 2.129389 6.932660 3.785534 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533781 2.451125 45 H 4.130978 4.682550 3.704984 2.395649 3.255621 46 H 4.353296 7.438524 6.392385 2.552610 3.054035 47 H 4.500946 8.579553 6.691702 3.836886 2.508506 48 H 3.199561 7.594904 5.775299 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175728 8.844707 10.138047 7.347797 5.422104 42 H 10.993772 12.213867 13.900902 11.566153 9.465810 43 H 9.610530 11.099375 13.062745 11.485291 9.182105 44 H 5.522501 6.719711 8.685217 7.982746 5.776830 45 H 4.826575 5.503568 7.206808 6.318119 4.271883 46 H 5.799913 6.801975 8.358396 6.287469 3.971036 47 H 5.429639 6.936457 8.818265 7.500079 5.133465 48 H 6.718182 8.072324 9.856949 7.990584 5.625228 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657838 6.246669 4.715722 0.000000 45 H 4.478369 7.181622 6.118491 1.767061 0.000000 46 H 3.371375 6.436877 6.187925 4.651677 4.332074 47 H 4.720075 6.816397 6.074736 4.766617 4.906492 48 H 3.315710 5.103965 4.705258 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633096432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234571570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000020 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000151 0.000005768 0.000002273 2 9 0.000002930 0.000004327 0.000002038 3 9 -0.000002836 -0.000002477 -0.000001274 4 8 -0.000001071 -0.000001378 -0.000000670 5 7 0.000004761 -0.000001304 0.000000040 6 7 0.000004584 -0.000003717 -0.000000807 7 7 0.000007529 -0.000003132 -0.000000434 8 7 -0.000001396 0.000001289 0.000000288 9 7 -0.000003639 -0.000007562 -0.000003337 10 6 0.000006321 -0.000004760 -0.000001110 11 6 0.000006563 -0.000000991 0.000000451 12 6 0.000003251 0.000000650 0.000000625 13 6 0.000000174 0.000000787 0.000000338 14 6 -0.000001145 0.000003175 0.000001084 15 6 -0.000004100 0.000003420 0.000000806 16 6 -0.000000960 0.000003294 0.000001128 17 6 -0.000000260 0.000004166 0.000001606 18 6 -0.000001135 0.000001717 0.000000540 19 6 -0.000003319 -0.000005874 -0.000002777 20 6 -0.000001632 -0.000000237 -0.000000278 21 6 -0.000000855 0.000000001 -0.000000094 22 6 -0.000001338 -0.000001903 -0.000000882 23 6 -0.000002671 -0.000004034 -0.000001877 24 6 -0.000003465 -0.000004276 -0.000002007 25 6 -0.000002960 -0.000002384 -0.000001255 26 6 0.000000170 0.000000802 0.000000331 27 6 -0.000001353 -0.000000865 -0.000000469 28 6 -0.000001332 -0.000000810 -0.000000526 29 6 -0.000000121 0.000001012 0.000000413 30 6 0.000001315 0.000002773 0.000001256 31 6 0.000001469 0.000002622 0.000001179 32 1 0.000006685 -0.000006807 -0.000001827 33 1 0.000006966 0.000000892 0.000001161 34 1 -0.000001369 -0.000001200 -0.000000634 35 1 -0.000000096 0.000004816 0.000001858 36 1 0.000000132 0.000004929 0.000001930 37 1 0.000000185 0.000001624 0.000000642 38 1 -0.000000766 -0.000001691 -0.000000766 39 1 -0.000004508 -0.000005916 -0.000002820 40 1 -0.000003570 -0.000002552 -0.000001436 41 1 -0.000002333 -0.000002319 -0.000001165 42 1 -0.000000207 0.000001033 0.000000360 43 1 0.000002446 0.000004187 0.000001909 44 1 0.000004173 0.000002405 0.000001445 45 1 0.000003169 0.000000054 0.000000406 46 1 -0.000005136 0.000001783 0.000000081 47 1 -0.000005087 0.000005122 0.000001391 48 1 -0.000004314 0.000003541 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007562 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000034 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= -1.08D-10 DEPred=-1.49D-11 R= 7.25D+00 Trust test= 7.25D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.86619368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 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3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.549710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902625 8.103303 6.707142 2 9 0 -1.697555 11.031063 3.033307 3 9 0 2.321382 9.169072 -0.073989 4 8 0 1.177221 8.315221 4.492736 5 7 0 1.079577 11.286798 4.980644 6 7 0 2.365580 11.070345 5.324599 7 7 0 2.158127 13.025401 4.211688 8 7 0 -0.480595 7.326326 6.511785 9 7 0 3.577259 4.015123 12.028395 10 6 0 2.968204 12.140253 4.843208 11 6 0 0.976821 12.448666 4.315868 12 6 0 0.046915 10.313863 5.240959 13 6 0 0.063459 9.133616 4.239665 14 6 0 -1.258227 8.319404 4.395991 15 6 0 -1.262749 7.089751 3.487173 16 6 0 -1.428023 7.895500 5.824430 17 6 0 -2.170545 7.374881 8.072383 18 6 0 -0.877246 7.027820 7.795493 19 6 0 2.820837 4.525204 11.312921 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209540 6.270306 10.078508 22 6 0 0.686235 5.659428 10.933961 23 6 0 1.889849 5.153183 10.432455 24 6 0 2.181543 5.265134 9.070324 25 6 0 1.275833 5.875756 8.223197 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221438 9.171286 1.995203 28 6 0 1.317943 9.627569 0.693817 29 6 0 0.424517 10.533172 0.153484 30 6 0 -0.603801 11.000350 0.960229 31 6 0 -0.697589 10.542467 2.259107 32 1 0 4.028969 12.289560 4.958850 33 1 0 0.036857 12.824712 3.947756 34 1 0 0.991239 7.853628 5.328411 35 1 0 -2.085159 8.975307 4.125427 36 1 0 -2.727358 7.232295 8.982130 37 1 0 -1.127890 6.671753 10.482419 38 1 0 0.464226 5.577264 11.987849 39 1 0 3.110960 4.872870 8.683915 40 1 0 1.495133 5.957189 7.169197 41 1 0 1.937585 8.464207 2.381896 42 1 0 0.535072 10.864557 -0.868060 43 1 0 -1.328209 11.713665 0.596304 44 1 0 -0.907551 10.831574 5.209648 45 1 0 0.199243 9.921164 6.243409 46 1 0 -0.412447 6.452173 3.721743 47 1 0 -2.178374 6.518445 3.627682 48 1 0 -1.197889 7.387580 2.442202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382692 3.401468 5.619267 3.012949 0.000000 6 N 6.202317 4.664829 5.723771 3.113665 1.348688 7 N 7.487694 4.498028 5.767578 4.819437 2.185705 8 N 2.551095 5.225503 7.390481 2.793354 4.523701 9 N 9.328336 12.568162 13.213937 9.002066 10.430075 10 C 7.364635 5.125949 5.781447 4.238081 2.077062 11 C 6.296862 3.287377 5.642200 4.142078 1.342544 12 C 3.966870 2.903667 5.893422 2.414954 1.442483 13 C 3.993450 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789323 2.437372 3.822640 15 C 3.752956 3.991114 5.463648 2.909705 5.033106 16 C 1.731130 4.206516 7.104321 2.955820 4.301272 17 C 1.711847 6.243691 9.474171 4.990556 5.951910 18 C 2.538372 6.275132 8.760418 4.097126 5.467305 19 C 8.171536 11.458363 12.307587 7.973746 9.425968 20 C 3.975418 7.547005 9.488107 4.770620 6.242817 21 C 4.688143 8.632141 10.857330 6.107834 7.267409 22 C 6.059574 9.846688 11.669031 6.984532 8.201463 23 C 6.748997 10.107736 11.256063 6.766579 8.246212 24 C 6.283995 9.205374 9.943780 5.591601 7.362082 25 C 4.971911 7.896404 8.987904 4.458369 6.311263 26 C 5.204200 2.363694 3.615463 2.349699 2.869741 27 C 6.352232 3.613440 2.343382 2.640544 3.661745 28 C 7.503110 4.066477 1.344111 4.021672 4.602907 29 C 7.741096 3.611711 2.347469 4.931021 4.929354 30 C 6.834068 2.344118 3.602760 4.781272 4.368015 31 C 5.531430 1.355745 4.055088 3.669419 3.334534 32 H 8.284218 6.171272 6.163016 4.913767 3.115271 33 H 6.208580 2.657363 5.895524 4.683263 2.125865 34 H 4.138286 4.753232 5.717133 0.972631 3.451870 35 H 2.844977 2.359893 6.090176 3.348693 4.011227 36 H 2.442323 7.132996 10.547709 6.047571 6.851543 37 H 4.410412 8.649704 11.382963 6.625015 7.512728 38 H 6.752957 10.705188 12.721559 8.011336 9.059711 39 H 7.106795 9.642330 9.786812 5.758048 7.679792 40 H 4.915238 7.283065 7.966343 3.581176 5.776433 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765043 4.498112 2.587686 5.970728 5.889152 43 H 7.270202 2.557605 4.499306 5.745326 5.020168 44 H 3.696792 2.323868 6.411454 3.345486 2.051427 45 H 3.625087 3.890306 6.706612 2.569115 2.057795 46 H 4.223721 4.805380 5.409524 2.567570 5.213882 47 H 3.538274 4.576919 6.401250 3.903426 5.931437 48 H 4.648451 3.724787 4.678697 3.272056 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850546 6.688255 0.000000 9 N 9.807406 12.012492 7.606788 0.000000 10 C 1.318938 1.355924 6.152419 10.863498 0.000000 11 C 2.201353 1.318697 5.760598 11.720495 2.082982 12 C 2.440382 3.587346 3.289171 9.909932 3.468117 13 C 3.198087 4.419775 2.953781 9.960426 4.223940 14 C 4.643486 5.818234 2.463229 10.008114 5.715034 15 C 5.690873 6.889068 3.133052 10.287444 6.726617 16 C 4.972011 6.463536 1.301552 8.865628 6.189309 17 C 6.463992 8.097576 2.300816 7.744370 7.716416 18 C 5.741362 7.617620 1.376351 6.843714 7.045597 19 C 8.882912 11.095947 6.465032 1.159422 9.993391 20 C 6.221069 8.289315 2.455748 5.377765 7.516394 21 C 7.229887 9.255092 3.729633 4.819519 8.483083 22 C 7.972651 10.080327 4.867821 3.501363 9.181816 23 C 7.831304 10.037018 5.070819 2.586418 9.012307 24 C 6.911209 9.155798 4.228665 3.501534 8.108921 25 C 6.047576 8.245489 2.849232 4.820586 7.316582 26 C 3.620667 4.165661 4.409836 11.310036 4.258095 27 C 4.000046 4.543611 5.167234 11.523925 4.469574 28 C 4.962186 4.962518 6.509932 12.848219 5.123904 29 C 5.549479 5.068099 7.178515 13.908208 5.571945 30 C 5.279190 4.722401 6.658334 13.739686 5.397789 31 C 4.365650 4.258245 5.336284 12.502781 4.761149 32 H 2.094545 2.144705 6.883420 10.892604 1.077444 33 H 3.224353 2.147027 6.088863 12.467560 3.140560 34 H 3.498013 5.418112 1.960795 8.143181 4.745415 35 H 5.063227 5.866530 3.314886 10.914363 6.005711 36 H 7.351610 8.954617 3.340567 7.705720 8.582433 37 H 7.625946 9.512561 4.075952 5.620156 8.859073 38 H 8.842397 10.900125 5.825734 3.483232 10.019412 39 H 7.088674 9.347324 4.861776 3.484065 8.221087 40 H 5.504960 7.690646 2.492032 5.631934 6.768341 41 H 3.954066 4.919479 4.919182 10.748852 4.542417 42 H 6.460815 5.753903 8.246986 14.916038 6.337674 43 H 6.034460 5.190972 7.413508 14.629554 6.056181 44 H 3.283841 3.899639 3.763591 10.633572 4.107116 45 H 2.618748 4.195403 2.695810 8.930754 3.814717 46 H 5.622641 7.074972 2.924572 9.531917 6.711240 47 H 6.651830 7.841351 3.442845 10.486464 7.718128 48 H 5.879565 6.795510 4.132768 11.228116 6.760848 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439417 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866889 3.896907 2.549992 1.529058 0.000000 16 C 5.365665 2.892121 2.503783 1.499654 2.477765 17 C 7.054120 4.644535 4.772174 3.903883 4.682899 18 C 6.703054 4.263543 4.238303 3.656494 4.325976 19 C 10.730350 8.835833 8.880965 8.881364 9.192112 20 C 7.544473 5.242691 5.249705 4.912689 5.438162 21 C 8.531566 6.310151 6.508852 6.131031 6.725061 22 C 9.485639 7.381244 7.567789 7.321301 7.829369 23 C 9.564012 7.548553 7.584866 7.508277 7.869315 24 C 8.698238 6.686579 6.541154 6.558198 6.809108 25 C 7.652436 5.486418 5.286968 5.200036 5.508912 26 C 3.289880 2.527691 1.516852 2.516199 3.004239 27 C 4.023250 3.635921 2.525855 3.555028 3.567906 28 C 4.603716 4.771060 3.793516 4.696174 4.572017 29 C 4.615148 5.106180 4.334281 5.072599 5.081092 30 C 3.981997 4.383987 3.832053 4.406836 4.702387 31 C 3.266115 3.081881 2.546893 3.134103 3.707937 32 H 3.123194 4.454179 5.118835 6.635765 7.563473 33 H 1.077242 2.824330 3.702716 4.709136 5.898381 34 H 4.705298 2.636694 1.919509 2.479204 3.009008 35 H 4.634243 2.753522 2.157468 1.089601 2.153845 36 H 7.918679 5.584712 5.821911 4.936883 5.688580 37 H 8.707978 6.489841 6.815575 6.306849 7.009021 38 H 10.312042 8.254093 8.534788 8.253634 8.805201 39 H 9.001504 7.130689 6.869686 7.025289 7.144930 40 H 7.109810 4.979562 4.552091 4.566368 4.737712 41 H 4.532023 3.894882 2.722456 3.780313 3.654163 42 H 5.438534 6.153184 5.413634 6.115878 6.037332 43 H 4.437177 5.042145 4.676266 5.095442 5.453621 44 H 2.639070 1.086283 2.183298 2.663834 4.134529 45 H 3.272356 1.087347 2.157234 2.846543 4.213213 46 H 6.183929 4.175126 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818469 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828070 7.187819 6.530106 10.533946 7.362840 28 C 6.071539 8.466841 7.874729 11.876792 8.739043 29 C 6.522948 8.911683 8.507783 12.898491 9.517751 30 C 5.829227 8.135198 7.910537 12.682030 9.047039 31 C 4.500167 6.782137 6.560228 11.426212 7.714657 32 H 7.059444 8.501890 7.733265 10.105396 8.039360 33 H 5.474022 7.182327 7.017451 11.440194 8.010626 34 H 2.469943 4.213723 3.203075 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718417 2.721980 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847865 7.102465 6.268454 9.800974 6.920215 42 H 7.580136 9.971445 9.579788 13.920791 10.586199 43 H 6.474693 8.684833 8.601676 13.554867 9.808991 44 H 3.044566 4.662524 4.599572 9.535257 5.743978 45 H 2.631892 3.929962 3.455319 7.854240 4.314609 46 H 2.745156 4.782297 4.140392 8.473094 5.014330 47 H 2.699076 4.526468 4.395799 9.382325 5.560900 48 H 3.427887 5.713594 5.374938 10.150517 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999349 7.884732 6.674160 27 C 8.706503 9.618783 9.369052 8.138621 7.046374 28 C 10.083494 11.000262 10.732580 9.483803 8.412458 29 C 10.820358 11.833873 11.693961 10.504732 9.356096 30 C 10.279677 11.387053 11.407485 10.316224 9.085439 31 C 8.923709 10.050479 10.126343 9.084730 7.825788 32 H 8.967010 9.530712 9.244678 8.346243 7.705362 33 H 8.978144 10.028462 10.214561 9.380171 8.252421 34 H 5.149000 6.027415 5.843899 4.703088 3.517493 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086830 8.704979 7.418130 6.423301 42 H 11.894912 12.899764 12.734082 11.525445 10.396529 43 H 10.990621 12.148206 12.253394 11.212088 9.951468 44 H 6.708069 7.877754 8.206539 7.445306 6.197482 45 H 5.310730 6.356165 6.568097 5.796514 4.630759 46 H 6.362602 7.338367 7.212600 6.061779 4.842069 47 H 6.749151 7.894657 8.044831 7.085338 5.784752 48 H 7.780636 8.868280 8.852728 7.736752 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138055 5.137029 5.711949 6.258475 6.254086 33 H 3.394577 4.308506 4.738252 4.449487 3.558660 34 H 3.181728 3.591586 4.973235 5.854998 5.614894 35 H 2.709740 3.938254 4.876730 4.949923 4.039021 36 H 7.234980 8.256502 9.528795 9.938565 9.113650 37 H 8.326338 9.154225 10.513595 11.135862 10.472990 38 H 10.034452 10.646283 12.028673 12.830230 12.335272 39 H 8.100619 8.172242 9.469094 10.584151 10.535691 40 H 5.845248 6.097174 7.445377 8.444291 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899031 4.197834 5.176407 5.237198 4.263603 45 H 3.443741 4.433335 5.668833 6.124744 5.451744 46 H 3.360039 3.611661 4.716538 5.485210 5.324330 47 H 3.995923 4.610995 5.522541 5.912962 5.448124 48 H 2.664140 3.038842 3.795236 4.214876 3.949847 31 32 33 34 35 31 C 0.000000 32 H 5.716755 0.000000 33 H 2.932506 4.152789 0.000000 34 H 4.416178 5.389051 5.246783 0.000000 35 H 2.804370 7.004386 4.399140 3.488490 0.000000 36 H 7.763777 9.349367 8.016292 5.250112 5.199815 37 H 9.098926 9.416091 9.050821 5.696607 6.828914 38 H 10.984147 10.352253 10.832878 7.057456 8.936652 39 H 9.376969 8.350218 9.752595 4.963622 8.038001 40 H 7.066950 7.169719 7.724449 2.690516 5.584985 41 H 3.358331 5.064376 5.007864 3.154414 4.414022 42 H 3.376739 6.941961 5.223267 6.904349 5.947250 43 H 2.129389 6.932734 3.785506 6.532424 4.530594 44 H 2.972097 5.153431 2.541038 3.533791 2.451127 45 H 4.130979 4.682541 3.704995 2.395660 3.255609 46 H 4.353288 7.438528 6.392356 2.552605 3.054035 47 H 4.500942 8.579562 6.691689 3.836879 2.508507 48 H 3.199553 7.594930 5.775266 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175719 8.844688 10.138026 7.347786 5.422098 42 H 10.993772 12.213862 13.900895 11.566146 9.465805 43 H 9.610534 11.099381 13.062753 11.485301 9.182112 44 H 5.522511 6.719730 8.685249 7.982802 5.776881 45 H 4.826552 5.503559 7.206821 6.318183 4.271944 46 H 5.799920 6.801971 8.358381 6.287428 3.970996 47 H 5.429648 6.936457 8.818251 7.500031 5.133419 48 H 6.718187 8.072323 9.856939 7.990552 5.625199 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246662 4.715716 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371368 6.436864 6.187914 4.651682 4.332074 47 H 4.720074 6.816390 6.074730 4.766623 4.906485 48 H 3.315714 5.103955 4.705245 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628486044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229961279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000023 0.000011 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3069. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2369 620. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000110 0.000005790 0.000002229 2 9 0.000002928 0.000004358 0.000002024 3 9 -0.000002794 -0.000002489 -0.000001326 4 8 -0.000001127 -0.000001326 -0.000000611 5 7 0.000004973 -0.000001168 0.000000085 6 7 0.000004725 -0.000003847 -0.000001009 7 7 0.000007368 -0.000003080 -0.000000261 8 7 -0.000001549 0.000001297 0.000000344 9 7 -0.000003695 -0.000007485 -0.000003379 10 6 0.000006336 -0.000004927 -0.000001038 11 6 0.000006463 -0.000000926 0.000000360 12 6 0.000003172 0.000000517 0.000000602 13 6 0.000000332 0.000000731 0.000000277 14 6 -0.000001170 0.000003275 0.000001167 15 6 -0.000004138 0.000003441 0.000000877 16 6 -0.000000902 0.000003132 0.000001149 17 6 -0.000000273 0.000004058 0.000001519 18 6 -0.000001052 0.000001770 0.000000553 19 6 -0.000003161 -0.000006024 -0.000002627 20 6 -0.000001642 -0.000000218 -0.000000262 21 6 -0.000000874 -0.000000017 -0.000000119 22 6 -0.000001424 -0.000001850 -0.000000907 23 6 -0.000002705 -0.000004002 -0.000001903 24 6 -0.000003480 -0.000004248 -0.000002101 25 6 -0.000002916 -0.000002375 -0.000001285 26 6 0.000000170 0.000000890 0.000000337 27 6 -0.000001279 -0.000000906 -0.000000507 28 6 -0.000001408 -0.000000800 -0.000000382 29 6 -0.000000085 0.000001036 0.000000331 30 6 0.000001380 0.000002761 0.000001220 31 6 0.000001424 0.000002665 0.000001223 32 1 0.000006703 -0.000006780 -0.000001862 33 1 0.000006962 0.000000890 0.000001192 34 1 -0.000001322 -0.000001201 -0.000000621 35 1 -0.000000146 0.000004826 0.000001857 36 1 0.000000148 0.000004958 0.000001953 37 1 0.000000182 0.000001617 0.000000657 38 1 -0.000000776 -0.000001699 -0.000000728 39 1 -0.000004480 -0.000005904 -0.000002829 40 1 -0.000003554 -0.000002549 -0.000001395 41 1 -0.000002370 -0.000002295 -0.000001200 42 1 -0.000000219 0.000001035 0.000000373 43 1 0.000002434 0.000004194 0.000001921 44 1 0.000004064 0.000002361 0.000001386 45 1 0.000003196 0.000000102 0.000000412 46 1 -0.000005134 0.000001780 0.000000083 47 1 -0.000005077 0.000005097 0.000001367 48 1 -0.000004318 0.000003535 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007485 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000035 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= 8.00D-11 DEPred=-1.55D-11 R=-5.16D+00 Trust test=-5.16D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.87099723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221170D-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 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14625 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 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0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 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0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000029 0.000004 NO Predicted change in Energy=-1.437050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103276 6.707128 2 9 0 -1.697539 11.031074 3.033330 3 9 0 2.321369 9.169081 -0.074003 4 8 0 1.177219 8.315193 4.492719 5 7 0 1.079592 11.286780 4.980640 6 7 0 2.365606 11.070312 5.324542 7 7 0 2.158119 13.025402 4.211697 8 7 0 -0.480596 7.326321 6.511783 9 7 0 3.577262 4.015170 12.028423 10 6 0 2.968216 12.140232 4.843161 11 6 0 0.976815 12.448667 4.315901 12 6 0 0.046936 10.313841 5.240965 13 6 0 0.063464 9.133601 4.239661 14 6 0 -1.258228 8.319399 4.395987 15 6 0 -1.262763 7.089751 3.487162 16 6 0 -1.428026 7.895489 5.824424 17 6 0 -2.170556 7.374857 8.072371 18 6 0 -0.877252 7.027809 7.795488 19 6 0 2.820838 4.525240 11.312942 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209557 6.270295 10.078505 22 6 0 0.686221 5.659428 10.933965 23 6 0 1.889848 5.153206 10.432469 24 6 0 2.181553 5.265167 9.070341 25 6 0 1.275841 5.875777 8.223208 26 6 0 0.192925 9.629565 2.812041 27 6 0 1.221434 9.171282 1.995194 28 6 0 1.317937 9.627579 0.693812 29 6 0 0.424517 10.533196 0.153493 30 6 0 -0.603794 11.000374 0.960247 31 6 0 -0.697580 10.542478 2.259121 32 1 0 4.028985 12.289533 4.958768 33 1 0 0.036839 12.824728 3.947835 34 1 0 0.991241 7.853603 5.328398 35 1 0 -2.085155 8.975310 4.125428 36 1 0 -2.727372 7.232265 8.982115 37 1 0 -1.127917 6.671725 10.482409 38 1 0 0.464202 5.577257 11.987851 39 1 0 3.110981 4.872920 8.683940 40 1 0 1.495152 5.957218 7.169210 41 1 0 1.937576 8.464193 2.381877 42 1 0 0.535071 10.864590 -0.868048 43 1 0 -1.328196 11.713700 0.596333 44 1 0 -0.907532 10.831551 5.209672 45 1 0 0.199279 9.921134 6.243409 46 1 0 -0.412467 6.452164 3.721729 47 1 0 -2.178394 6.518453 3.627669 48 1 0 -1.197900 7.387584 2.442193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646904 4.215455 4.784680 0.000000 5 N 5.382711 3.401449 5.619259 3.012960 0.000000 6 N 6.202355 4.664798 5.723716 3.113660 1.348688 7 N 7.487705 4.497998 5.767589 4.819462 2.185704 8 N 2.551095 5.225493 7.390490 2.793356 4.523695 9 N 9.328336 12.568140 13.213962 9.002068 10.430048 10 C 7.364664 5.125913 5.781406 4.238090 2.077062 11 C 6.296866 3.287359 5.642231 4.142105 1.342544 12 C 3.966887 2.903664 5.893420 2.414954 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822639 15 C 3.752944 3.991118 5.463654 2.909702 5.033106 16 C 1.731130 4.206512 7.104325 2.955823 4.301275 17 C 1.711847 6.243685 9.474177 4.990564 5.951924 18 C 2.538372 6.275122 8.760428 4.097131 5.467306 19 C 8.171536 11.458342 12.307610 7.973749 9.425944 20 C 3.975418 7.546991 9.488120 4.770625 6.242809 21 C 4.688142 8.632127 10.857346 6.107844 7.267410 22 C 6.059573 9.846671 11.669050 6.984540 8.201457 23 C 6.748997 10.107717 11.256084 6.766582 8.246192 24 C 6.283996 9.205355 9.943799 5.591598 7.362051 25 C 4.971912 7.896386 8.987919 4.458365 6.311237 26 C 5.204204 2.363694 3.615463 2.349700 2.869732 27 C 6.352236 3.613440 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602896 29 C 7.741096 3.611712 2.347469 4.931022 4.929337 30 C 6.834068 2.344119 3.602760 4.781272 4.367994 31 C 5.531432 1.355745 4.055088 3.669419 3.334515 32 H 8.284254 6.171232 6.162950 4.913772 3.115271 33 H 6.208567 2.657363 5.895592 4.683297 2.125866 34 H 4.138297 4.753230 5.717137 0.972631 3.451875 35 H 2.844976 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132990 10.547716 6.047581 6.851559 37 H 4.410409 8.649692 11.382978 6.625030 7.512741 38 H 6.752954 10.705171 12.721580 8.011347 9.059710 39 H 7.106797 9.642309 9.786831 5.758039 7.679750 40 H 4.915242 7.283048 7.966357 3.581163 5.776396 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765043 4.498112 2.587686 5.970729 5.889134 43 H 7.270201 2.557605 4.499306 5.745327 5.020144 44 H 3.696796 2.323873 6.411460 3.345485 2.051426 45 H 3.625122 3.890308 6.706605 2.569111 2.057796 46 H 4.223709 4.805385 5.409536 2.567568 5.213886 47 H 3.538256 4.576922 6.401255 3.903424 5.931437 48 H 4.648441 3.724795 4.678699 3.272049 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850554 6.688254 0.000000 9 N 9.807404 12.012471 7.606790 0.000000 10 C 1.318938 1.355924 6.152426 10.863497 0.000000 11 C 2.201354 1.318697 5.760588 11.720460 2.082982 12 C 2.440383 3.587346 3.289155 9.909896 3.468117 13 C 3.198073 4.419782 2.953777 9.960418 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690861 6.889074 3.133062 10.287469 6.726610 16 C 4.972024 6.463539 1.301551 8.865629 6.189319 17 C 6.464033 8.097586 2.300816 7.744369 7.716449 18 C 5.741388 7.617622 1.376351 6.843714 7.045618 19 C 8.882914 11.095930 6.465034 1.159422 9.993393 20 C 6.221087 8.289311 2.455748 5.377766 7.516410 21 C 7.229924 9.255096 3.729633 4.819519 8.483115 22 C 7.972680 10.080325 4.867822 3.501363 9.181842 23 C 7.831310 10.037004 5.070820 2.586418 9.012313 24 C 6.911194 9.155776 4.228667 3.501534 8.108910 25 C 6.047566 8.245470 2.849233 4.820586 7.316574 26 C 3.620629 4.165662 4.409835 11.310033 4.258068 27 C 4.000000 4.543622 5.167239 11.523936 4.469544 28 C 4.962131 4.962521 6.509938 12.848233 5.123860 29 C 5.549420 5.068085 7.178518 13.908214 5.571890 30 C 5.279138 4.722375 6.658332 13.739680 5.397736 31 C 4.365607 4.258225 5.336280 12.502772 4.761108 32 H 2.094546 2.144705 6.883433 10.892620 1.077444 33 H 3.224353 2.147026 6.088846 12.467510 3.140560 34 H 3.498015 5.418130 1.960799 8.143182 4.745427 35 H 5.063219 5.866521 3.314885 10.914362 6.005701 36 H 7.351658 8.954627 3.340567 7.705719 8.582471 37 H 7.625999 9.512575 4.075953 5.620156 8.859120 38 H 8.842436 10.900128 5.825735 3.483232 10.019448 39 H 7.088640 9.347292 4.861777 3.484066 8.221058 40 H 5.504927 7.690620 2.492034 5.631934 6.768315 41 H 3.954029 4.919503 4.919191 10.748871 4.542401 42 H 6.460755 5.753886 8.246989 14.916047 6.337615 43 H 6.034408 5.190935 7.413505 14.629544 6.056124 44 H 3.283844 3.899635 3.763563 10.633523 4.107116 45 H 2.618760 4.195401 2.695794 8.930709 3.814723 46 H 5.622633 7.074988 2.924585 9.531949 6.711241 47 H 6.651822 7.841353 3.442859 10.486499 7.718123 48 H 5.879541 6.795513 4.132776 11.228141 6.760831 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503785 1.499654 2.477765 17 C 7.054116 4.644540 4.772179 3.903882 4.682895 18 C 6.703043 4.263533 4.238303 3.656495 4.325982 19 C 10.730317 8.835799 8.880958 8.881368 9.192135 20 C 7.544455 5.242671 5.249702 4.912691 5.438175 21 C 8.531551 6.310139 6.508853 6.131032 6.725069 22 C 9.485619 7.381226 7.567787 7.321303 7.829382 23 C 9.563984 7.548523 7.584859 7.508280 7.869336 24 C 8.698205 6.686541 6.541143 6.558202 6.809134 25 C 7.652408 5.486383 5.286958 5.200040 5.508936 26 C 3.289896 2.527690 1.516852 2.516200 3.004242 27 C 4.023279 3.635920 2.525856 3.555029 3.567909 28 C 4.603741 4.771058 3.793516 4.696175 4.572023 29 C 4.615160 5.106178 4.334281 5.072601 5.081100 30 C 3.981996 4.383984 3.832053 4.406838 4.702395 31 C 3.266114 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824330 3.702740 4.709142 5.898402 34 H 4.705313 2.636688 1.919508 2.479207 3.009012 35 H 4.634237 2.753525 2.157469 1.089601 2.153844 36 H 7.918674 5.584720 5.821916 4.936883 5.688576 37 H 8.707972 6.489840 6.815579 6.306849 7.009023 38 H 10.312025 8.254078 8.534789 8.253636 8.805212 39 H 9.001465 7.130643 6.869671 7.025294 7.144962 40 H 7.109779 4.979520 4.552076 4.566373 4.737742 41 H 4.532058 3.894882 2.722456 3.780314 3.654165 42 H 5.438544 6.153181 5.413634 6.115880 6.037340 43 H 4.437166 5.042142 4.676266 5.095443 5.453630 44 H 2.639063 1.086283 2.183297 2.663828 4.134525 45 H 3.272350 1.087347 2.157234 2.846550 4.213217 46 H 6.183947 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257942 6.734673 27 C 4.828073 7.187824 6.530112 10.533957 7.362848 28 C 6.071542 8.466845 7.874735 11.876805 8.739051 29 C 6.522949 8.911685 8.507786 12.898496 9.517754 30 C 5.829227 8.135196 7.910535 12.682025 9.047036 31 C 4.500166 6.782135 6.560224 11.426203 7.714651 32 H 7.059458 8.501934 7.733297 10.105415 8.039390 33 H 5.474012 7.182303 7.017426 11.440147 8.010593 34 H 2.469949 4.213733 3.203082 7.088033 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032717 2.677066 4.580232 2.144417 41 H 4.847869 7.102473 6.268464 9.800992 6.920228 42 H 7.580138 9.971447 9.579791 13.920798 10.586203 43 H 6.474692 8.684829 8.601671 13.554857 9.808984 44 H 3.044552 4.662511 4.599546 9.535210 5.743943 45 H 2.631901 3.929980 3.455314 7.854197 4.314587 46 H 2.745155 4.782293 4.140399 8.473124 5.014346 47 H 2.699077 4.526463 4.395808 9.382358 5.560919 48 H 3.427887 5.713591 5.374943 10.150540 6.475031 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053782 8.999347 7.884728 6.674156 27 C 8.706514 9.618794 9.369062 8.138629 7.046380 28 C 10.083504 11.000273 10.732592 9.483813 8.412467 29 C 10.820362 11.833878 11.693965 10.504736 9.356100 30 C 10.279674 11.387049 11.407480 10.316220 9.085435 31 C 8.923704 10.050473 10.126335 9.084721 7.825780 32 H 8.967061 9.530758 9.244700 8.346243 7.705365 33 H 8.978108 10.028421 10.214518 9.380130 8.252385 34 H 5.149010 6.027423 5.843902 4.703083 3.517488 35 H 6.802508 8.064228 8.377822 7.511467 6.139642 36 H 2.909786 4.235109 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286221 9.086848 8.704996 7.418144 6.423313 42 H 11.894917 12.899770 12.734089 11.525452 10.396535 43 H 10.990614 12.148197 12.253385 11.212080 9.951461 44 H 6.708038 7.877718 8.206495 7.445257 6.197437 45 H 5.310719 6.356143 6.568058 5.796463 4.630713 46 H 6.362614 7.338385 7.212626 6.061812 4.842099 47 H 6.749162 7.894675 8.044861 7.085376 5.784787 48 H 7.780644 8.868293 8.852748 7.736777 6.467232 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138018 5.136984 5.711885 6.258401 6.254018 33 H 3.394622 4.308565 4.738315 4.449544 3.558701 34 H 3.181729 3.591589 4.973239 5.855000 5.614894 35 H 2.709738 3.938253 4.876729 4.949922 4.039020 36 H 7.234983 8.256507 9.528799 9.938566 9.113648 37 H 8.326343 9.154237 10.513606 11.135866 10.472988 38 H 10.034454 10.646295 12.028686 12.830235 12.335269 39 H 8.100612 8.172248 9.469104 10.584155 10.535686 40 H 5.845241 6.097177 7.445383 8.444295 8.269838 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237204 4.263609 45 H 3.443739 4.433330 5.668827 6.124739 5.451742 46 H 3.360046 3.611670 4.716550 5.485223 5.324341 47 H 3.995925 4.610998 5.522546 5.912969 5.448130 48 H 2.664143 3.038843 3.795241 4.214885 3.949858 31 32 33 34 35 31 C 0.000000 32 H 5.716705 0.000000 33 H 2.932540 4.152789 0.000000 34 H 4.416178 5.389062 5.246800 0.000000 35 H 2.804369 7.004373 4.399138 3.488492 0.000000 36 H 7.763776 9.349420 8.016263 5.250123 5.199813 37 H 9.098923 9.416158 9.050788 5.696622 6.828910 38 H 10.984141 10.352311 10.832836 7.057467 8.936648 39 H 9.376958 8.350197 9.752553 4.963611 8.038002 40 H 7.066941 7.169699 7.724417 2.690501 5.584988 41 H 3.358331 5.064345 5.007923 3.154419 4.414021 42 H 3.376739 6.941879 5.223323 6.904352 5.947249 43 H 2.129389 6.932663 3.785534 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533781 2.451125 45 H 4.130978 4.682550 3.704984 2.395649 3.255621 46 H 4.353296 7.438525 6.392384 2.552610 3.054035 47 H 4.500946 8.579554 6.691701 3.836886 2.508506 48 H 3.199561 7.594905 5.775298 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175728 8.844706 10.138046 7.347798 5.422105 42 H 10.993772 12.213866 13.900901 11.566153 9.465811 43 H 9.610530 11.099374 13.062744 11.485293 9.182106 44 H 5.522500 6.719709 8.685216 7.982749 5.776833 45 H 4.826573 5.503565 7.206806 6.318122 4.271887 46 H 5.799914 6.801976 8.358396 6.287467 3.971034 47 H 5.429640 6.936458 8.818266 7.500077 5.133462 48 H 6.718183 8.072325 9.856949 7.990582 5.625226 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657838 6.246669 4.715722 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371375 6.436877 6.187925 4.651677 4.332074 47 H 4.720075 6.816397 6.074736 4.766617 4.906492 48 H 3.315711 5.103965 4.705258 4.427659 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633047905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234523047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000024 -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2397 2156. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000122 0.000005769 0.000002290 2 9 0.000002918 0.000004326 0.000002051 3 9 -0.000002839 -0.000002478 -0.000001261 4 8 -0.000001049 -0.000001402 -0.000000721 5 7 0.000004629 -0.000001475 0.000000093 6 7 0.000004618 -0.000003661 -0.000000825 7 7 0.000007699 -0.000003180 -0.000000383 8 7 -0.000001397 0.000001277 0.000000332 9 7 -0.000003640 -0.000007567 -0.000003339 10 6 0.000006296 -0.000004647 -0.000001174 11 6 0.000006599 -0.000000955 0.000000441 12 6 0.000003198 0.000000653 0.000000618 13 6 0.000000177 0.000000821 0.000000412 14 6 -0.000001133 0.000003160 0.000001048 15 6 -0.000004095 0.000003412 0.000000803 16 6 -0.000000917 0.000003304 0.000001138 17 6 -0.000000219 0.000004150 0.000001606 18 6 -0.000001157 0.000001727 0.000000537 19 6 -0.000003262 -0.000005908 -0.000002722 20 6 -0.000001635 -0.000000235 -0.000000310 21 6 -0.000000851 0.000000002 -0.000000110 22 6 -0.000001375 -0.000001886 -0.000000863 23 6 -0.000002699 -0.000004021 -0.000001862 24 6 -0.000003464 -0.000004262 -0.000002068 25 6 -0.000003000 -0.000002364 -0.000001264 26 6 0.000000115 0.000000811 0.000000386 27 6 -0.000001311 -0.000000877 -0.000000515 28 6 -0.000001397 -0.000000737 -0.000000578 29 6 -0.000000092 0.000000973 0.000000445 30 6 0.000001373 0.000002741 0.000001229 31 6 0.000001473 0.000002638 0.000001159 32 1 0.000006642 -0.000006818 -0.000001833 33 1 0.000006917 0.000000904 0.000001146 34 1 -0.000001383 -0.000001195 -0.000000633 35 1 -0.000000106 0.000004828 0.000001856 36 1 0.000000139 0.000004933 0.000001911 37 1 0.000000185 0.000001620 0.000000644 38 1 -0.000000764 -0.000001693 -0.000000768 39 1 -0.000004490 -0.000005923 -0.000002825 40 1 -0.000003566 -0.000002555 -0.000001426 41 1 -0.000002316 -0.000002341 -0.000001147 42 1 -0.000000214 0.000001026 0.000000389 43 1 0.000002437 0.000004191 0.000001914 44 1 0.000004202 0.000002407 0.000001443 45 1 0.000003170 0.000000056 0.000000402 46 1 -0.000005138 0.000001788 0.000000082 47 1 -0.000005085 0.000005122 0.000001390 48 1 -0.000004314 0.000003541 0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007699 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000039 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= -1.24D-10 DEPred=-1.44D-11 R= 8.64D+00 Trust test= 8.64D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.27778069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -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 0.000165 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.597467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103304 6.707143 2 9 0 -1.697556 11.031062 3.033305 3 9 0 2.321382 9.169071 -0.073989 4 8 0 1.177220 8.315222 4.492736 5 7 0 1.079577 11.286799 4.980644 6 7 0 2.365578 11.070347 5.324603 7 7 0 2.158129 13.025401 4.211688 8 7 0 -0.480595 7.326327 6.511786 9 7 0 3.577259 4.015121 12.028394 10 6 0 2.968204 12.140253 4.843211 11 6 0 0.976823 12.448666 4.315865 12 6 0 0.046914 10.313865 5.240959 13 6 0 0.063459 9.133617 4.239666 14 6 0 -1.258227 8.319405 4.395992 15 6 0 -1.262749 7.089751 3.487173 16 6 0 -1.428023 7.895501 5.824431 17 6 0 -2.170545 7.374882 8.072383 18 6 0 -0.877246 7.027820 7.795493 19 6 0 2.820837 4.525202 11.312920 20 6 0 0.069068 6.385242 8.712451 21 6 0 -0.209540 6.270305 10.078508 22 6 0 0.686236 5.659427 10.933960 23 6 0 1.889849 5.153182 10.432454 24 6 0 2.181543 5.265133 9.070323 25 6 0 1.275833 5.875756 8.223197 26 6 0 0.192921 9.629568 2.812041 27 6 0 1.221438 9.171286 1.995204 28 6 0 1.317943 9.627569 0.693817 29 6 0 0.424516 10.533170 0.153484 30 6 0 -0.603802 11.000348 0.960228 31 6 0 -0.697590 10.542466 2.259106 32 1 0 4.028968 12.289561 4.958855 33 1 0 0.036859 12.824711 3.947751 34 1 0 0.991239 7.853629 5.328412 35 1 0 -2.085159 8.975307 4.125427 36 1 0 -2.727357 7.232295 8.982130 37 1 0 -1.127890 6.671752 10.482419 38 1 0 0.464226 5.577263 11.987849 39 1 0 3.110960 4.872870 8.683914 40 1 0 1.495133 5.957190 7.169197 41 1 0 1.937586 8.464207 2.381897 42 1 0 0.535072 10.864555 -0.868061 43 1 0 -1.328209 11.713663 0.596303 44 1 0 -0.907552 10.831576 5.209646 45 1 0 0.199241 9.921166 6.243409 46 1 0 -0.412446 6.452174 3.721744 47 1 0 -2.178374 6.518445 3.627683 48 1 0 -1.197889 7.387580 2.442203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382691 3.401470 5.619267 3.012948 0.000000 6 N 6.202316 4.664831 5.723774 3.113665 1.348688 7 N 7.487694 4.498030 5.767577 4.819435 2.185705 8 N 2.551095 5.225504 7.390481 2.793354 4.523701 9 N 9.328336 12.568163 13.213936 9.002066 10.430076 10 C 7.364634 5.125952 5.781449 4.238080 2.077062 11 C 6.296863 3.287379 5.642198 4.142077 1.342544 12 C 3.966869 2.903667 5.893422 2.414954 1.442483 13 C 3.993450 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752957 3.991114 5.463648 2.909706 5.033106 16 C 1.731130 4.206516 7.104321 2.955820 4.301272 17 C 1.711847 6.243691 9.474170 4.990555 5.951910 18 C 2.538372 6.275133 8.760418 4.097125 5.467305 19 C 8.171536 11.458364 12.307586 7.973746 9.425969 20 C 3.975418 7.547006 9.488106 4.770620 6.242817 21 C 4.688143 8.632142 10.857329 6.107834 7.267409 22 C 6.059574 9.846689 11.669030 6.984532 8.201464 23 C 6.748997 10.107737 11.256062 6.766578 8.246213 24 C 6.283995 9.205375 9.943778 5.591601 7.362082 25 C 4.971910 7.896404 8.987902 4.458369 6.311264 26 C 5.204200 2.363694 3.615463 2.349699 2.869741 27 C 6.352232 3.613441 2.343382 2.640544 3.661745 28 C 7.503110 4.066477 1.344111 4.021672 4.602907 29 C 7.741096 3.611711 2.347469 4.931021 4.929355 30 C 6.834068 2.344118 3.602760 4.781272 4.368016 31 C 5.531431 1.355745 4.055088 3.669419 3.334535 32 H 8.284216 6.171275 6.163020 4.913766 3.115271 33 H 6.208582 2.657364 5.895519 4.683260 2.125866 34 H 4.138286 4.753232 5.717132 0.972631 3.451869 35 H 2.844977 2.359893 6.090176 3.348693 4.011227 36 H 2.442323 7.132997 10.547709 6.047571 6.851543 37 H 4.410412 8.649705 11.382962 6.625015 7.512728 38 H 6.752957 10.705190 12.721558 8.011335 9.059712 39 H 7.106795 9.642331 9.786810 5.758048 7.679792 40 H 4.915238 7.283065 7.966342 3.581176 5.776433 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765043 4.498112 2.587686 5.970728 5.889153 43 H 7.270202 2.557605 4.499306 5.745326 5.020169 44 H 3.696793 2.323868 6.411454 3.345486 2.051427 45 H 3.625085 3.890305 6.706612 2.569115 2.057795 46 H 4.223721 4.805380 5.409523 2.567570 5.213882 47 H 3.538275 4.576919 6.401250 3.903426 5.931437 48 H 4.648451 3.724787 4.678696 3.272056 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850545 6.688255 0.000000 9 N 9.807405 12.012492 7.606788 0.000000 10 C 1.318938 1.355924 6.152418 10.863497 0.000000 11 C 2.201353 1.318697 5.760598 11.720497 2.082982 12 C 2.440382 3.587347 3.289172 9.909934 3.468117 13 C 3.198088 4.419774 2.953781 9.960426 4.223941 14 C 4.643486 5.818235 2.463229 10.008114 5.715034 15 C 5.690874 6.889068 3.133052 10.287443 6.726617 16 C 4.972010 6.463536 1.301552 8.865628 6.189308 17 C 6.463990 8.097577 2.300816 7.744370 7.716415 18 C 5.741361 7.617620 1.376351 6.843714 7.045596 19 C 8.882911 11.095948 6.465032 1.159422 9.993390 20 C 6.221067 8.289315 2.455748 5.377766 7.516393 21 C 7.229885 9.255093 3.729633 4.819519 8.483082 22 C 7.972650 10.080327 4.867821 3.501363 9.181815 23 C 7.831303 10.037018 5.070819 2.586418 9.012306 24 C 6.911208 9.155798 4.228665 3.501534 8.108920 25 C 6.047575 8.245488 2.849232 4.820586 7.316581 26 C 3.620670 4.165661 4.409836 11.310036 4.258097 27 C 4.000048 4.543610 5.167234 11.523924 4.469576 28 C 4.962190 4.962518 6.509932 12.848218 5.123906 29 C 5.549482 5.068100 7.178515 13.908208 5.571948 30 C 5.279194 4.722403 6.658334 13.739686 5.397793 31 C 4.365653 4.258247 5.336284 12.502782 4.761152 32 H 2.094545 2.144705 6.883418 10.892602 1.077444 33 H 3.224353 2.147027 6.088864 12.467562 3.140560 34 H 3.498013 5.418111 1.960795 8.143181 4.745414 35 H 5.063228 5.866531 3.314886 10.914363 6.005712 36 H 7.351608 8.954617 3.340567 7.705720 8.582431 37 H 7.625944 9.512562 4.075952 5.620156 8.859072 38 H 8.842396 10.900126 5.825734 3.483232 10.019411 39 H 7.088673 9.347324 4.861775 3.484065 8.221085 40 H 5.504959 7.690645 2.492032 5.631934 6.768339 41 H 3.954068 4.919477 4.919182 10.748851 4.542417 42 H 6.460819 5.753904 8.246986 14.916038 6.337678 43 H 6.034463 5.190975 7.413509 14.629555 6.056185 44 H 3.283841 3.899639 3.763593 10.633575 4.107116 45 H 2.618748 4.195403 2.695810 8.930757 3.814716 46 H 5.622642 7.074971 2.924572 9.531916 6.711239 47 H 6.651830 7.841351 3.442844 10.486462 7.718128 48 H 5.879566 6.795510 4.132768 11.228115 6.760849 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439416 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866888 3.896907 2.549992 1.529058 0.000000 16 C 5.365665 2.892121 2.503783 1.499654 2.477765 17 C 7.054121 4.644535 4.772174 3.903883 4.682899 18 C 6.703055 4.263544 4.238303 3.656494 4.325976 19 C 10.730351 8.835835 8.880966 8.881364 9.192111 20 C 7.544474 5.242692 5.249705 4.912689 5.438161 21 C 8.531567 6.310152 6.508853 6.131031 6.725060 22 C 9.485641 7.381246 7.567789 7.321301 7.829368 23 C 9.564014 7.548555 7.584866 7.508277 7.869314 24 C 8.698239 6.686580 6.541154 6.558198 6.809107 25 C 7.652437 5.486419 5.286968 5.200036 5.508911 26 C 3.289879 2.527691 1.516852 2.516199 3.004238 27 C 4.023248 3.635921 2.525855 3.555028 3.567905 28 C 4.603714 4.771060 3.793516 4.696173 4.572016 29 C 4.615147 5.106181 4.334281 5.072599 5.081091 30 C 3.981997 4.383988 3.832053 4.406836 4.702386 31 C 3.266115 3.081881 2.546893 3.134103 3.707937 32 H 3.123194 4.454179 5.118836 6.635766 7.563474 33 H 1.077242 2.824330 3.702715 4.709135 5.898380 34 H 4.705297 2.636694 1.919509 2.479204 3.009008 35 H 4.634244 2.753522 2.157468 1.089601 2.153845 36 H 7.918680 5.584713 5.821911 4.936883 5.688580 37 H 8.707981 6.489842 6.815575 6.306849 7.009021 38 H 10.312045 8.254094 8.534789 8.253634 8.805200 39 H 9.001504 7.130691 6.869686 7.025288 7.144929 40 H 7.109810 4.979563 4.552091 4.566367 4.737711 41 H 4.532020 3.894882 2.722456 3.780313 3.654163 42 H 5.438533 6.153184 5.413634 6.115878 6.037331 43 H 4.437178 5.042145 4.676266 5.095441 5.453621 44 H 2.639070 1.086283 2.183298 2.663834 4.134529 45 H 3.272356 1.087347 2.157234 2.846542 4.213212 46 H 6.183928 4.175126 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818468 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257945 6.734673 27 C 4.828070 7.187818 6.530106 10.533945 7.362840 28 C 6.071539 8.466841 7.874729 11.876792 8.739042 29 C 6.522947 8.911683 8.507783 12.898490 9.517750 30 C 5.829227 8.135198 7.910537 12.682031 9.047039 31 C 4.500167 6.782137 6.560228 11.426213 7.714657 32 H 7.059443 8.501887 7.733263 10.105394 8.039358 33 H 5.474023 7.182330 7.017453 11.440197 8.010628 34 H 2.469943 4.213722 3.203074 7.088032 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718417 2.721980 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847864 7.102464 6.268453 9.800972 6.920214 42 H 7.580136 9.971445 9.579788 13.920790 10.586199 43 H 6.474693 8.684833 8.601676 13.554868 9.808991 44 H 3.044567 4.662526 4.599574 9.535260 5.743980 45 H 2.631891 3.929961 3.455320 7.854243 4.314611 46 H 2.745156 4.782297 4.140391 8.473093 5.014329 47 H 2.699076 4.526467 4.395798 9.382324 5.560899 48 H 3.427887 5.713594 5.374938 10.150517 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999349 7.884732 6.674160 27 C 8.706503 9.618782 9.369052 8.138621 7.046373 28 C 10.083494 11.000261 10.732580 9.483802 8.412457 29 C 10.820358 11.833873 11.693960 10.504731 9.356095 30 C 10.279678 11.387053 11.407485 10.316224 9.085439 31 C 8.923710 10.050480 10.126344 9.084730 7.825788 32 H 8.967008 9.530710 9.244675 8.346241 7.705360 33 H 8.978147 10.028465 10.214564 9.380172 8.252422 34 H 5.148999 6.027414 5.843899 4.703088 3.517493 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086829 8.704977 7.418129 6.423300 42 H 11.894912 12.899764 12.734081 11.525444 10.396529 43 H 10.990622 12.148207 12.253395 11.212088 9.951468 44 H 6.708072 7.877757 8.206542 7.445308 6.197484 45 H 5.310731 6.356167 6.568099 5.796516 4.630761 46 H 6.362601 7.338366 7.212598 6.061777 4.842068 47 H 6.749150 7.894656 8.044830 7.085336 5.784751 48 H 7.780636 8.868280 8.852727 7.736751 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138057 5.137031 5.711953 6.258480 6.254090 33 H 3.394575 4.308502 4.738247 4.449484 3.558657 34 H 3.181728 3.591586 4.973235 5.854998 5.614893 35 H 2.709740 3.938254 4.876730 4.949923 4.039022 36 H 7.234980 8.256501 9.528795 9.938565 9.113651 37 H 8.326338 9.154225 10.513595 11.135862 10.472991 38 H 10.034452 10.646283 12.028673 12.830230 12.335273 39 H 8.100618 8.172241 9.469093 10.584150 10.535691 40 H 5.845247 6.097173 7.445375 8.444290 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197834 5.176406 5.237197 4.263602 45 H 3.443742 4.433335 5.668833 6.124744 5.451744 46 H 3.360039 3.611660 4.716537 5.485209 5.324329 47 H 3.995922 4.610995 5.522540 5.912962 5.448124 48 H 2.664140 3.038842 3.795236 4.214875 3.949846 31 32 33 34 35 31 C 0.000000 32 H 5.716759 0.000000 33 H 2.932504 4.152789 0.000000 34 H 4.416178 5.389050 5.246782 0.000000 35 H 2.804370 7.004386 4.399141 3.488490 0.000000 36 H 7.763778 9.349364 8.016295 5.250112 5.199815 37 H 9.098926 9.416088 9.050825 5.696607 6.828915 38 H 10.984148 10.352250 10.832882 7.057456 8.936652 39 H 9.376969 8.350216 9.752596 4.963622 8.038001 40 H 7.066950 7.169717 7.724450 2.690516 5.584985 41 H 3.358331 5.064378 5.007860 3.154414 4.414022 42 H 3.376739 6.941966 5.223263 6.904349 5.947250 43 H 2.129389 6.932739 3.785505 6.532424 4.530594 44 H 2.972096 5.153431 2.541039 3.533791 2.451127 45 H 4.130979 4.682540 3.704995 2.395660 3.255608 46 H 4.353287 7.438527 6.392354 2.552605 3.054035 47 H 4.500941 8.579562 6.691689 3.836879 2.508508 48 H 3.199552 7.594932 5.775265 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175719 8.844687 10.138025 7.347784 5.422097 42 H 10.993772 12.213862 13.900895 11.566145 9.465804 43 H 9.610535 11.099382 13.062755 11.485301 9.182112 44 H 5.522513 6.719733 8.685253 7.982804 5.776882 45 H 4.826551 5.503560 7.206823 6.318185 4.271946 46 H 5.799920 6.801971 8.358380 6.287426 3.970995 47 H 5.429647 6.936456 8.818250 7.500030 5.133418 48 H 6.718187 8.072322 9.856938 7.990551 5.625198 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371367 6.436863 6.187913 4.651682 4.332074 47 H 4.720074 6.816390 6.074729 4.766623 4.906484 48 H 3.315715 5.103955 4.705244 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628089795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229565039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000025 0.000011 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3504. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3504. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2978 2430. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000106 0.000005791 0.000002227 2 9 0.000002933 0.000004363 0.000002019 3 9 -0.000002790 -0.000002491 -0.000001331 4 8 -0.000001133 -0.000001315 -0.000000592 5 7 0.000005019 -0.000001069 0.000000038 6 7 0.000004793 -0.000003896 -0.000000971 7 7 0.000007273 -0.000003124 -0.000000248 8 7 -0.000001554 0.000001292 0.000000345 9 7 -0.000003702 -0.000007479 -0.000003384 10 6 0.000006317 -0.000004953 -0.000001040 11 6 0.000006442 -0.000000859 0.000000338 12 6 0.000003158 0.000000491 0.000000597 13 6 0.000000345 0.000000715 0.000000260 14 6 -0.000001177 0.000003273 0.000001171 15 6 -0.000004136 0.000003441 0.000000883 16 6 -0.000000907 0.000003125 0.000001145 17 6 -0.000000279 0.000004056 0.000001514 18 6 -0.000001041 0.000001774 0.000000545 19 6 -0.000003163 -0.000006024 -0.000002631 20 6 -0.000001647 -0.000000217 -0.000000248 21 6 -0.000000875 -0.000000016 -0.000000123 22 6 -0.000001417 -0.000001852 -0.000000917 23 6 -0.000002702 -0.000004000 -0.000001918 24 6 -0.000003483 -0.000004252 -0.000002086 25 6 -0.000002903 -0.000002385 -0.000001273 26 6 0.000000190 0.000000895 0.000000314 27 6 -0.000001272 -0.000000910 -0.000000508 28 6 -0.000001393 -0.000000826 -0.000000350 29 6 -0.000000095 0.000001051 0.000000323 30 6 0.000001369 0.000002772 0.000001216 31 6 0.000001406 0.000002673 0.000001226 32 1 0.000006722 -0.000006784 -0.000001856 33 1 0.000006982 0.000000872 0.000001205 34 1 -0.000001316 -0.000001206 -0.000000613 35 1 -0.000000148 0.000004826 0.000001858 36 1 0.000000145 0.000004959 0.000001961 37 1 0.000000184 0.000001617 0.000000659 38 1 -0.000000778 -0.000001698 -0.000000722 39 1 -0.000004485 -0.000005901 -0.000002827 40 1 -0.000003552 -0.000002549 -0.000001398 41 1 -0.000002384 -0.000002283 -0.000001207 42 1 -0.000000218 0.000001040 0.000000361 43 1 0.000002436 0.000004192 0.000001924 44 1 0.000004061 0.000002354 0.000001382 45 1 0.000003202 0.000000101 0.000000428 46 1 -0.000005136 0.000001780 0.000000083 47 1 -0.000005079 0.000005096 0.000001368 48 1 -0.000004319 0.000003537 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007479 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000044 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= 1.21D-10 DEPred=-1.60D-11 R=-7.54D+00 Trust test=-7.54D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.86010358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 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D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.851624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103275 6.707127 2 9 0 -1.697537 11.031075 3.033332 3 9 0 2.321369 9.169082 -0.074004 4 8 0 1.177219 8.315191 4.492718 5 7 0 1.079592 11.286779 4.980640 6 7 0 2.365608 11.070311 5.324536 7 7 0 2.158116 13.025404 4.211697 8 7 0 -0.480597 7.326321 6.511783 9 7 0 3.577261 4.015171 12.028425 10 6 0 2.968216 12.140232 4.843156 11 6 0 0.976813 12.448668 4.315904 12 6 0 0.046937 10.313839 5.240965 13 6 0 0.063465 9.133600 4.239661 14 6 0 -1.258228 8.319399 4.395987 15 6 0 -1.262764 7.089750 3.487162 16 6 0 -1.428026 7.895488 5.824424 17 6 0 -2.170556 7.374856 8.072370 18 6 0 -0.877252 7.027808 7.795487 19 6 0 2.820838 4.525241 11.312944 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209557 6.270296 10.078505 22 6 0 0.686220 5.659430 10.933965 23 6 0 1.889847 5.153206 10.432470 24 6 0 2.181553 5.265167 9.070342 25 6 0 1.275841 5.875776 8.223209 26 6 0 0.192925 9.629564 2.812041 27 6 0 1.221434 9.171282 1.995194 28 6 0 1.317938 9.627580 0.693812 29 6 0 0.424517 10.533198 0.153494 30 6 0 -0.603793 11.000376 0.960249 31 6 0 -0.697579 10.542479 2.259122 32 1 0 4.028985 12.289533 4.958759 33 1 0 0.036835 12.824729 3.947842 34 1 0 0.991242 7.853601 5.328397 35 1 0 -2.085155 8.975310 4.125428 36 1 0 -2.727372 7.232264 8.982114 37 1 0 -1.127918 6.671726 10.482409 38 1 0 0.464201 5.577259 11.987852 39 1 0 3.110981 4.872920 8.683942 40 1 0 1.495151 5.957217 7.169211 41 1 0 1.937576 8.464192 2.381875 42 1 0 0.535072 10.864593 -0.868047 43 1 0 -1.328195 11.713702 0.596336 44 1 0 -0.907531 10.831549 5.209674 45 1 0 0.199282 9.921131 6.243410 46 1 0 -0.412468 6.452162 3.721728 47 1 0 -2.178395 6.518453 3.627668 48 1 0 -1.197900 7.387584 2.442192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646904 4.215455 4.784680 0.000000 5 N 5.382712 3.401447 5.619258 3.012961 0.000000 6 N 6.202357 4.664794 5.723710 3.113659 1.348688 7 N 7.487704 4.497995 5.767590 4.819465 2.185704 8 N 2.551095 5.225493 7.390491 2.793356 4.523695 9 N 9.328336 12.568138 13.213964 9.002068 10.430048 10 C 7.364666 5.125909 5.781401 4.238092 2.077062 11 C 6.296864 3.287356 5.642234 4.142108 1.342544 12 C 3.966887 2.903664 5.893420 2.414955 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822638 15 C 3.752944 3.991119 5.463655 2.909702 5.033106 16 C 1.731130 4.206511 7.104326 2.955823 4.301275 17 C 1.711847 6.243684 9.474178 4.990565 5.951924 18 C 2.538372 6.275121 8.760429 4.097132 5.467306 19 C 8.171536 11.458341 12.307612 7.973749 9.425943 20 C 3.975418 7.546989 9.488122 4.770625 6.242809 21 C 4.688142 8.632125 10.857347 6.107844 7.267410 22 C 6.059573 9.846669 11.669051 6.984541 8.201456 23 C 6.748997 10.107716 11.256085 6.766582 8.246191 24 C 6.283996 9.205354 9.943801 5.591598 7.362051 25 C 4.971912 7.896386 8.987921 4.458366 6.311237 26 C 5.204205 2.363694 3.615463 2.349700 2.869731 27 C 6.352236 3.613441 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602894 29 C 7.741096 3.611712 2.347469 4.931023 4.929335 30 C 6.834068 2.344119 3.602760 4.781272 4.367992 31 C 5.531432 1.355745 4.055088 3.669419 3.334513 32 H 8.284256 6.171228 6.162944 4.913773 3.115271 33 H 6.208564 2.657362 5.895599 4.683301 2.125866 34 H 4.138297 4.753230 5.717137 0.972631 3.451876 35 H 2.844976 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132989 10.547716 6.047581 6.851559 37 H 4.410409 8.649690 11.382979 6.625030 7.512741 38 H 6.752954 10.705169 12.721581 8.011347 9.059710 39 H 7.106797 9.642309 9.786833 5.758039 7.679751 40 H 4.915242 7.283048 7.966359 3.581163 5.776397 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765042 4.498112 2.587686 5.970730 5.889132 43 H 7.270201 2.557605 4.499306 5.745327 5.020142 44 H 3.696794 2.323873 6.411461 3.345484 2.051426 45 H 3.625124 3.890308 6.706604 2.569110 2.057796 46 H 4.223708 4.805386 5.409538 2.567568 5.213887 47 H 3.538256 4.576922 6.401256 3.903424 5.931436 48 H 4.648441 3.724796 4.678700 3.272049 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850556 6.688254 0.000000 9 N 9.807406 12.012472 7.606790 0.000000 10 C 1.318938 1.355924 6.152428 10.863500 0.000000 11 C 2.201354 1.318696 5.760587 11.720459 2.082982 12 C 2.440383 3.587346 3.289154 9.909894 3.468117 13 C 3.198072 4.419783 2.953777 9.960417 4.223934 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690860 6.889075 3.133063 10.287471 6.726610 16 C 4.972026 6.463539 1.301551 8.865629 6.189320 17 C 6.464036 8.097585 2.300816 7.744369 7.716451 18 C 5.741390 7.617622 1.376351 6.843714 7.045620 19 C 8.882916 11.095930 6.465034 1.159422 9.993396 20 C 6.221090 8.289312 2.455748 5.377766 7.516413 21 C 7.229927 9.255096 3.729633 4.819519 8.483118 22 C 7.972683 10.080325 4.867822 3.501363 9.181845 23 C 7.831312 10.037005 5.070820 2.586418 9.012316 24 C 6.911196 9.155777 4.228667 3.501534 8.108913 25 C 6.047568 8.245472 2.849233 4.820586 7.316577 26 C 3.620626 4.165661 4.409836 11.310034 4.258065 27 C 3.999996 4.543623 5.167240 11.523937 4.469541 28 C 4.962125 4.962521 6.509939 12.848234 5.123855 29 C 5.549414 5.068083 7.178518 13.908215 5.571884 30 C 5.279132 4.722371 6.658332 13.739680 5.397730 31 C 4.365603 4.258223 5.336280 12.502771 4.761103 32 H 2.094546 2.144705 6.883436 10.892625 1.077444 33 H 3.224353 2.147026 6.088844 12.467508 3.140560 34 H 3.498016 5.418132 1.960799 8.143182 4.745429 35 H 5.063218 5.866519 3.314885 10.914362 6.005699 36 H 7.351661 8.954627 3.340567 7.705718 8.582474 37 H 7.626003 9.512574 4.075953 5.620156 8.859122 38 H 8.842439 10.900128 5.825735 3.483232 10.019450 39 H 7.088641 9.347294 4.861777 3.484066 8.221061 40 H 5.504929 7.690622 2.492034 5.631934 6.768318 41 H 3.954026 4.919506 4.919192 10.748873 4.542399 42 H 6.460748 5.753883 8.246990 14.916047 6.337608 43 H 6.034402 5.190931 7.413505 14.629543 6.056117 44 H 3.283845 3.899634 3.763560 10.633519 4.107116 45 H 2.618761 4.195401 2.695794 8.930706 3.814724 46 H 5.622632 7.074989 2.924585 9.531950 6.711242 47 H 6.651821 7.841353 3.442860 10.486501 7.718122 48 H 5.879538 6.795513 4.132777 11.228142 6.760829 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439432 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866900 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503785 1.499654 2.477765 17 C 7.054115 4.644540 4.772179 3.903882 4.682896 18 C 6.703042 4.263532 4.238302 3.656495 4.325983 19 C 10.730316 8.835797 8.880958 8.881368 9.192137 20 C 7.544454 5.242670 5.249701 4.912691 5.438175 21 C 8.531549 6.310137 6.508852 6.131032 6.725070 22 C 9.485617 7.381223 7.567787 7.321303 7.829383 23 C 9.563983 7.548521 7.584859 7.508281 7.869337 24 C 8.698205 6.686539 6.541143 6.558203 6.809136 25 C 7.652408 5.486381 5.286958 5.200041 5.508937 26 C 3.289898 2.527690 1.516852 2.516200 3.004242 27 C 4.023281 3.635920 2.525856 3.555030 3.567910 28 C 4.603743 4.771058 3.793516 4.696175 4.572024 29 C 4.615161 5.106177 4.334281 5.072601 5.081101 30 C 3.981995 4.383984 3.832053 4.406838 4.702396 31 C 3.266114 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118825 6.635759 7.563461 33 H 1.077242 2.824330 3.702742 4.709143 5.898404 34 H 4.705315 2.636688 1.919508 2.479207 3.009012 35 H 4.634236 2.753525 2.157469 1.089601 2.153844 36 H 7.918672 5.584719 5.821916 4.936883 5.688576 37 H 8.707969 6.489838 6.815579 6.306849 7.009024 38 H 10.312023 8.254076 8.534788 8.253636 8.805213 39 H 9.001466 7.130642 6.869671 7.025294 7.144964 40 H 7.109780 4.979519 4.552076 4.566374 4.737744 41 H 4.532061 3.894882 2.722456 3.780314 3.654165 42 H 5.438545 6.153181 5.413634 6.115880 6.037342 43 H 4.437164 5.042141 4.676266 5.095443 5.453631 44 H 2.639062 1.086283 2.183297 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183949 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818483 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257943 6.734673 27 C 4.828073 7.187824 6.530113 10.533958 7.362849 28 C 6.071543 8.466845 7.874736 11.876806 8.739052 29 C 6.522949 8.911685 8.507786 12.898497 9.517754 30 C 5.829227 8.135196 7.910535 12.682025 9.047036 31 C 4.500166 6.782135 6.560224 11.426203 7.714651 32 H 7.059460 8.501937 7.733301 10.105420 8.039394 33 H 5.474011 7.182300 7.017423 11.440145 8.010590 34 H 2.469950 4.213734 3.203083 7.088033 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032717 2.677066 4.580232 2.144418 41 H 4.847870 7.102474 6.268465 9.800994 6.920230 42 H 7.580139 9.971447 9.579791 13.920799 10.586204 43 H 6.474691 8.684829 8.601671 13.554857 9.808984 44 H 3.044550 4.662509 4.599543 9.535206 5.743939 45 H 2.631902 3.929981 3.455313 7.854194 4.314585 46 H 2.745155 4.782293 4.140399 8.473125 5.014347 47 H 2.699077 4.526463 4.395809 9.382361 5.560921 48 H 3.427887 5.713591 5.374944 10.150541 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999347 7.884728 6.674156 27 C 8.706514 9.618794 9.369063 8.138630 7.046381 28 C 10.083505 11.000274 10.732593 9.483815 8.412468 29 C 10.820362 11.833878 11.693966 10.504737 9.356101 30 C 10.279674 11.387048 11.407480 10.316220 9.085435 31 C 8.923703 10.050472 10.126335 9.084721 7.825780 32 H 8.967065 9.530763 9.244705 8.346247 7.705369 33 H 8.978104 10.028417 10.214515 9.380129 8.252384 34 H 5.149010 6.027423 5.843902 4.703083 3.517488 35 H 6.802507 8.064228 8.377822 7.511467 6.139643 36 H 2.909786 4.235109 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286222 9.086849 8.704997 7.418145 6.423314 42 H 11.894917 12.899770 12.734089 11.525453 10.396536 43 H 10.990613 12.148196 12.253385 11.212079 9.951461 44 H 6.708034 7.877714 8.206491 7.445254 6.197434 45 H 5.310717 6.356141 6.568055 5.796461 4.630711 46 H 6.362615 7.338386 7.212628 6.061813 4.842100 47 H 6.749164 7.894677 8.044863 7.085378 5.784788 48 H 7.780645 8.868294 8.852749 7.736778 6.467233 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138014 5.136979 5.711878 6.258393 6.254010 33 H 3.394626 4.308571 4.738322 4.449549 3.558705 34 H 3.181729 3.591589 4.973239 5.855000 5.614895 35 H 2.709738 3.938253 4.876728 4.949922 4.039020 36 H 7.234983 8.256508 9.528799 9.938566 9.113648 37 H 8.326342 9.154237 10.513606 11.135865 10.472987 38 H 10.034454 10.646296 12.028686 12.830235 12.335268 39 H 8.100613 8.172249 9.469106 10.584156 10.535687 40 H 5.845242 6.097179 7.445385 8.444296 8.269838 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197840 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668826 6.124739 5.451742 46 H 3.360047 3.611671 4.716551 5.485224 5.324342 47 H 3.995925 4.610999 5.522546 5.912969 5.448131 48 H 2.664143 3.038843 3.795241 4.214886 3.949859 31 32 33 34 35 31 C 0.000000 32 H 5.716699 0.000000 33 H 2.932542 4.152789 0.000000 34 H 4.416178 5.389064 5.246802 0.000000 35 H 2.804369 7.004372 4.399137 3.488492 0.000000 36 H 7.763776 9.349423 8.016259 5.250124 5.199813 37 H 9.098922 9.416162 9.050783 5.696622 6.828910 38 H 10.984140 10.352316 10.832831 7.057467 8.936648 39 H 9.376958 8.350201 9.752553 4.963611 8.038002 40 H 7.066942 7.169702 7.724417 2.690501 5.584988 41 H 3.358331 5.064342 5.007929 3.154419 4.414021 42 H 3.376739 6.941870 5.223328 6.904352 5.947249 43 H 2.129389 6.932655 3.785536 6.532424 4.530593 44 H 2.972103 5.153433 2.541026 3.533780 2.451124 45 H 4.130978 4.682551 3.704983 2.395648 3.255622 46 H 4.353297 7.438525 6.392387 2.552610 3.054035 47 H 4.500946 8.579553 6.691702 3.836886 2.508506 48 H 3.199562 7.594903 5.775301 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175729 8.844706 10.138047 7.347799 5.422107 42 H 10.993772 12.213866 13.900901 11.566155 9.465812 43 H 9.610529 11.099373 13.062743 11.485293 9.182107 44 H 5.522498 6.719705 8.685212 7.982746 5.776831 45 H 4.826574 5.503563 7.206804 6.318119 4.271885 46 H 5.799914 6.801976 8.358397 6.287469 3.971035 47 H 5.429641 6.936460 8.818267 7.500079 5.133464 48 H 6.718183 8.072325 9.856950 7.990584 5.625227 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246670 4.715723 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371376 6.436879 6.187926 4.651677 4.332074 47 H 4.720076 6.816398 6.074737 4.766616 4.906493 48 H 3.315710 5.103966 4.705259 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633470641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234945768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000028 -0.000011 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3189 386. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000133 0.000005765 0.000002291 2 9 0.000002928 0.000004315 0.000002048 3 9 -0.000002831 -0.000002482 -0.000001266 4 8 -0.000001049 -0.000001409 -0.000000735 5 7 0.000004574 -0.000001541 0.000000128 6 7 0.000004518 -0.000003625 -0.000000851 7 7 0.000007797 -0.000003144 -0.000000401 8 7 -0.000001398 0.000001296 0.000000304 9 7 -0.000003630 -0.000007576 -0.000003332 10 6 0.000006319 -0.000004593 -0.000001186 11 6 0.000006614 -0.000001055 0.000000482 12 6 0.000003232 0.000000695 0.000000618 13 6 0.000000149 0.000000849 0.000000408 14 6 -0.000001126 0.000003160 0.000001043 15 6 -0.000004094 0.000003411 0.000000795 16 6 -0.000000909 0.000003313 0.000001132 17 6 -0.000000224 0.000004157 0.000001619 18 6 -0.000001168 0.000001719 0.000000546 19 6 -0.000003284 -0.000005890 -0.000002742 20 6 -0.000001630 -0.000000238 -0.000000319 21 6 -0.000000847 -0.000000002 -0.000000094 22 6 -0.000001364 -0.000001895 -0.000000858 23 6 -0.000002698 -0.000004025 -0.000001843 24 6 -0.000003460 -0.000004264 -0.000002060 25 6 -0.000003004 -0.000002360 -0.000001271 26 6 0.000000090 0.000000814 0.000000389 27 6 -0.000001345 -0.000000863 -0.000000484 28 6 -0.000001399 -0.000000724 -0.000000605 29 6 -0.000000093 0.000000969 0.000000447 30 6 0.000001364 0.000002736 0.000001255 31 6 0.000001511 0.000002603 0.000001168 32 1 0.000006635 -0.000006818 -0.000001832 33 1 0.000006907 0.000000917 0.000001138 34 1 -0.000001384 -0.000001195 -0.000000637 35 1 -0.000000096 0.000004819 0.000001858 36 1 0.000000137 0.000004931 0.000001909 37 1 0.000000181 0.000001620 0.000000642 38 1 -0.000000764 -0.000001692 -0.000000779 39 1 -0.000004491 -0.000005924 -0.000002826 40 1 -0.000003568 -0.000002554 -0.000001429 41 1 -0.000002304 -0.000002351 -0.000001143 42 1 -0.000000212 0.000001024 0.000000390 43 1 0.000002437 0.000004193 0.000001909 44 1 0.000004219 0.000002409 0.000001451 45 1 0.000003162 0.000000057 0.000000385 46 1 -0.000005139 0.000001788 0.000000080 47 1 -0.000005084 0.000005122 0.000001390 48 1 -0.000004314 0.000003539 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007797 RMS 0.000002834 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 0.000000050 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 DE= -9.87D-11 DEPred=-1.85D-11 R= 5.33D+00 Trust test= 5.33D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.74928204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 -0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 -0.00000 0.00000 0.00001 0.00001 -0.85037 D7 -2.93370 0.00000 0.00000 0.00002 0.00002 -2.93369 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 D12 -3.07198 0.00000 0.00000 0.00000 0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 0.00000 0.00000 0.08215 D14 -1.34686 -0.00000 0.00000 -0.00004 -0.00004 -1.34690 D15 2.79772 -0.00000 0.00000 -0.00004 -0.00004 2.79768 D16 0.75078 -0.00000 0.00000 -0.00004 -0.00004 0.75074 D17 1.70849 -0.00000 0.00000 -0.00004 -0.00004 1.70845 D18 -0.43011 -0.00000 0.00000 -0.00004 -0.00004 -0.43015 D19 -2.47705 -0.00000 0.00000 -0.00004 -0.00004 -2.47709 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D26 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13866 0.00000 0.00000 0.00000 0.00000 -3.13866 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 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3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000035 0.000004 NO Predicted change in Energy=-2.254124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103306 6.707144 2 9 0 -1.697558 11.031062 3.033303 3 9 0 2.321383 9.169070 -0.073987 4 8 0 1.177220 8.315225 4.492738 5 7 0 1.079576 11.286801 4.980645 6 7 0 2.365576 11.070350 5.324610 7 7 0 2.158132 13.025399 4.211687 8 7 0 -0.480595 7.326327 6.511786 9 7 0 3.577260 4.015117 12.028391 10 6 0 2.968204 12.140254 4.843218 11 6 0 0.976825 12.448665 4.315861 12 6 0 0.046912 10.313867 5.240958 13 6 0 0.063458 9.133619 4.239666 14 6 0 -1.258227 8.319405 4.395992 15 6 0 -1.262748 7.089752 3.487175 16 6 0 -1.428023 7.895502 5.824431 17 6 0 -2.170544 7.374884 8.072384 18 6 0 -0.877245 7.027821 7.795494 19 6 0 2.820838 4.525200 11.312918 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209539 6.270305 10.078508 22 6 0 0.686237 5.659425 10.933960 23 6 0 1.889850 5.153180 10.432452 24 6 0 2.181543 5.265132 9.070322 25 6 0 1.275833 5.875755 8.223196 26 6 0 0.192921 9.629568 2.812041 27 6 0 1.221438 9.171286 1.995204 28 6 0 1.317943 9.627567 0.693817 29 6 0 0.424516 10.533168 0.153483 30 6 0 -0.603803 11.000346 0.960226 31 6 0 -0.697591 10.542465 2.259104 32 1 0 4.028967 12.289562 4.958866 33 1 0 0.036863 12.824709 3.947741 34 1 0 0.991239 7.853632 5.328413 35 1 0 -2.085160 8.975307 4.125427 36 1 0 -2.727356 7.232297 8.982131 37 1 0 -1.127888 6.671753 10.482420 38 1 0 0.464228 5.577261 11.987848 39 1 0 3.110960 4.872868 8.683912 40 1 0 1.495132 5.957190 7.169196 41 1 0 1.937586 8.464209 2.381899 42 1 0 0.535072 10.864551 -0.868062 43 1 0 -1.328211 11.713659 0.596299 44 1 0 -0.907554 10.831579 5.209643 45 1 0 0.199237 9.921169 6.243409 46 1 0 -0.412445 6.452175 3.721745 47 1 0 -2.178372 6.518445 3.627685 48 1 0 -1.197888 7.387580 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646895 4.215456 4.784678 0.000000 5 N 5.382690 3.401473 5.619269 3.012947 0.000000 6 N 6.202312 4.664835 5.723782 3.113665 1.348688 7 N 7.487694 4.498034 5.767576 4.819431 2.185705 8 N 2.551095 5.225505 7.390480 2.793354 4.523701 9 N 9.328336 12.568166 13.213933 9.002066 10.430078 10 C 7.364632 5.125957 5.781455 4.238078 2.077062 11 C 6.296865 3.287382 5.642194 4.142073 1.342544 12 C 3.966868 2.903667 5.893422 2.414954 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752957 3.991113 5.463647 2.909706 5.033106 16 C 1.731130 4.206517 7.104320 2.955819 4.301271 17 C 1.711847 6.243692 9.474169 4.990555 5.951909 18 C 2.538372 6.275134 8.760417 4.097125 5.467305 19 C 8.171537 11.458366 12.307583 7.973746 9.425970 20 C 3.975418 7.547008 9.488104 4.770620 6.242818 21 C 4.688144 8.632144 10.857328 6.107833 7.267410 22 C 6.059574 9.846691 11.669028 6.984531 8.201465 23 C 6.748997 10.107739 11.256059 6.766578 8.246214 24 C 6.283994 9.205377 9.943776 5.591601 7.362084 25 C 4.971910 7.896406 8.987900 4.458369 6.311265 26 C 5.204200 2.363694 3.615463 2.349699 2.869742 27 C 6.352232 3.613440 2.343382 2.640543 3.661746 28 C 7.503110 4.066477 1.344111 4.021672 4.602909 29 C 7.741096 3.611711 2.347469 4.931021 4.929357 30 C 6.834068 2.344118 3.602760 4.781272 4.368019 31 C 5.531431 1.355745 4.055088 3.669419 3.334537 32 H 8.284213 6.171281 6.163029 4.913765 3.115271 33 H 6.208586 2.657364 5.895510 4.683256 2.125865 34 H 4.138285 4.753232 5.717132 0.972631 3.451868 35 H 2.844978 2.359893 6.090176 3.348693 4.011228 36 H 2.442323 7.132998 10.547708 6.047570 6.851542 37 H 4.410412 8.649707 11.382961 6.625014 7.512728 38 H 6.752957 10.705192 12.721556 8.011335 9.059712 39 H 7.106795 9.642332 9.786807 5.758048 7.679794 40 H 4.915238 7.283066 7.966339 3.581176 5.776434 41 H 6.501202 4.497481 2.583701 2.248553 3.931499 42 H 8.765043 4.498112 2.587686 5.970728 5.889156 43 H 7.270203 2.557605 4.499306 5.745326 5.020173 44 H 3.696795 2.323867 6.411453 3.345486 2.051427 45 H 3.625082 3.890305 6.706613 2.569116 2.057795 46 H 4.223722 4.805379 5.409521 2.567571 5.213881 47 H 3.538276 4.576919 6.401249 3.903427 5.931437 48 H 4.648452 3.724786 4.678696 3.272057 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850544 6.688255 0.000000 9 N 9.807403 12.012493 7.606788 0.000000 10 C 1.318938 1.355924 6.152416 10.863495 0.000000 11 C 2.201353 1.318697 5.760599 11.720499 2.082982 12 C 2.440382 3.587347 3.289173 9.909937 3.468117 13 C 3.198089 4.419773 2.953782 9.960427 4.223941 14 C 4.643487 5.818235 2.463229 10.008114 5.715034 15 C 5.690876 6.889067 3.133051 10.287441 6.726618 16 C 4.972009 6.463536 1.301552 8.865628 6.189307 17 C 6.463986 8.097577 2.300816 7.744370 7.716412 18 C 5.741357 7.617619 1.376351 6.843714 7.045593 19 C 8.882909 11.095948 6.465032 1.159422 9.993388 20 C 6.221064 8.289315 2.455747 5.377766 7.516390 21 C 7.229881 9.255093 3.729633 4.819519 8.483078 22 C 7.972646 10.080327 4.867821 3.501363 9.181811 23 C 7.831300 10.037018 5.070819 2.586418 9.012303 24 C 6.911206 9.155798 4.228665 3.501534 8.108918 25 C 6.047574 8.245488 2.849231 4.820586 7.316579 26 C 3.620675 4.165661 4.409836 11.310036 4.258101 27 C 4.000055 4.543608 5.167233 11.523923 4.469580 28 C 4.962197 4.962518 6.509931 12.848217 5.123912 29 C 5.549490 5.068103 7.178514 13.908207 5.571956 30 C 5.279201 4.722407 6.658334 13.739686 5.397801 31 C 4.365659 4.258250 5.336284 12.502783 4.761158 32 H 2.094545 2.144705 6.883415 10.892597 1.077444 33 H 3.224353 2.147027 6.088866 12.467567 3.140560 34 H 3.498012 5.418108 1.960794 8.143181 4.745412 35 H 5.063229 5.866533 3.314886 10.914363 6.005714 36 H 7.351603 8.954617 3.340567 7.705720 8.582427 37 H 7.625939 9.512562 4.075953 5.620156 8.859068 38 H 8.842391 10.900127 5.825734 3.483232 10.019407 39 H 7.088673 9.347323 4.861775 3.484065 8.221084 40 H 5.504958 7.690644 2.492032 5.631934 6.768338 41 H 3.954073 4.919474 4.919181 10.748849 4.542419 42 H 6.460828 5.753907 8.246985 14.916037 6.337686 43 H 6.034470 5.190980 7.413509 14.629556 6.056194 44 H 3.283840 3.899640 3.763597 10.633580 4.107116 45 H 2.618746 4.195403 2.695812 8.930762 3.814716 46 H 5.622642 7.074969 2.924571 9.531913 6.711239 47 H 6.651831 7.841351 3.442842 10.486459 7.718129 48 H 5.879570 6.795510 4.132767 11.228113 6.760851 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439415 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866887 3.896907 2.549992 1.529058 0.000000 16 C 5.365666 2.892121 2.503783 1.499654 2.477765 17 C 7.054123 4.644536 4.772174 3.903883 4.682899 18 C 6.703056 4.263545 4.238304 3.656494 4.325975 19 C 10.730353 8.835838 8.880966 8.881364 9.192109 20 C 7.544476 5.242694 5.249706 4.912689 5.438160 21 C 8.531570 6.310154 6.508853 6.131031 6.725059 22 C 9.485644 7.381249 7.567790 7.321301 7.829367 23 C 9.564016 7.548558 7.584867 7.508277 7.869312 24 C 8.698240 6.686584 6.541155 6.558198 6.809105 25 C 7.652438 5.486422 5.286969 5.200036 5.508909 26 C 3.289877 2.527691 1.516852 2.516199 3.004238 27 C 4.023244 3.635921 2.525855 3.555028 3.567905 28 C 4.603711 4.771061 3.793516 4.696173 4.572015 29 C 4.615146 5.106181 4.334281 5.072598 5.081090 30 C 3.981997 4.383988 3.832053 4.406836 4.702385 31 C 3.266116 3.081881 2.546893 3.134102 3.707936 32 H 3.123194 4.454179 5.118837 6.635766 7.563475 33 H 1.077242 2.824330 3.702712 4.709135 5.898377 34 H 4.705294 2.636695 1.919509 2.479203 3.009008 35 H 4.634245 2.753521 2.157468 1.089601 2.153845 36 H 7.918682 5.584713 5.821911 4.936883 5.688580 37 H 8.707983 6.489844 6.815575 6.306849 7.009020 38 H 10.312048 8.254097 8.534789 8.253634 8.805199 39 H 9.001505 7.130694 6.869687 7.025288 7.144927 40 H 7.109811 4.979566 4.552092 4.566367 4.737708 41 H 4.532015 3.894882 2.722456 3.780312 3.654163 42 H 5.438532 6.153185 5.413634 6.115877 6.037330 43 H 4.437180 5.042146 4.676266 5.095441 5.453619 44 H 2.639071 1.086283 2.183298 2.663835 4.134530 45 H 3.272357 1.087347 2.157234 2.846541 4.213212 46 H 6.183925 4.175126 2.772159 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818467 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257945 6.734673 27 C 4.828069 7.187818 6.530105 10.533944 7.362839 28 C 6.071539 8.466840 7.874728 11.876790 8.739041 29 C 6.522947 8.911683 8.507783 12.898489 9.517750 30 C 5.829227 8.135198 7.910538 12.682031 9.047040 31 C 4.500167 6.782137 6.560229 11.426214 7.714658 32 H 7.059441 8.501882 7.733259 10.105388 8.039353 33 H 5.474024 7.182334 7.017457 11.440201 8.010632 34 H 2.469942 4.213721 3.203073 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718418 2.721981 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756365 4.032715 2.677065 4.580232 2.144417 41 H 4.847864 7.102463 6.268452 9.800970 6.920213 42 H 7.580136 9.971445 9.579788 13.920789 10.586198 43 H 6.474693 8.684834 8.601677 13.554869 9.808992 44 H 3.044569 4.662529 4.599578 9.535266 5.743985 45 H 2.631890 3.929960 3.455321 7.854247 4.314613 46 H 2.745156 4.782297 4.140391 8.473090 5.014328 47 H 2.699075 4.526467 4.395797 9.382320 5.560897 48 H 3.427887 5.713594 5.374937 10.150515 6.475018 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999349 7.884732 6.674159 27 C 8.706502 9.618781 9.369050 8.138619 7.046372 28 C 10.083493 11.000260 10.732578 9.483800 8.412456 29 C 10.820358 11.833873 11.693959 10.504730 9.356094 30 C 10.279679 11.387054 11.407485 10.316224 9.085438 31 C 8.923711 10.050481 10.126345 9.084731 7.825789 32 H 8.967002 9.530703 9.244670 8.346236 7.705356 33 H 8.978153 10.028471 10.214568 9.380175 8.252425 34 H 5.148999 6.027414 5.843899 4.703088 3.517493 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286202 9.086827 8.704975 7.418126 6.423298 42 H 11.894912 12.899764 12.734081 11.525443 10.396527 43 H 10.990623 12.148208 12.253396 11.212088 9.951468 44 H 6.708076 7.877762 8.206547 7.445313 6.197489 45 H 5.310733 6.356170 6.568103 5.796521 4.630765 46 H 6.362600 7.338365 7.212596 6.061775 4.842066 47 H 6.749148 7.894653 8.044827 7.085333 5.784748 48 H 7.780635 8.868279 8.852725 7.736749 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138062 5.137037 5.711962 6.258490 6.254100 33 H 3.394569 4.308494 4.738239 4.449476 3.558652 34 H 3.181727 3.591585 4.973235 5.854997 5.614893 35 H 2.709740 3.938254 4.876730 4.949923 4.039022 36 H 7.234980 8.256501 9.528794 9.938565 9.113651 37 H 8.326339 9.154224 10.513595 11.135862 10.472992 38 H 10.034452 10.646282 12.028672 12.830230 12.335274 39 H 8.100618 8.172240 9.469091 10.584149 10.535691 40 H 5.845247 6.097172 7.445374 8.444289 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197833 5.176405 5.237196 4.263601 45 H 3.443742 4.433336 5.668834 6.124745 5.451745 46 H 3.360037 3.611659 4.716535 5.485207 5.324327 47 H 3.995922 4.610995 5.522540 5.912961 5.448123 48 H 2.664140 3.038842 3.795235 4.214874 3.949845 31 32 33 34 35 31 C 0.000000 32 H 5.716766 0.000000 33 H 2.932500 4.152789 0.000000 34 H 4.416178 5.389048 5.246780 0.000000 35 H 2.804370 7.004388 4.399142 3.488489 0.000000 36 H 7.763778 9.349359 8.016300 5.250110 5.199815 37 H 9.098928 9.416081 9.050831 5.696606 6.828915 38 H 10.984149 10.352243 10.832888 7.057455 8.936653 39 H 9.376969 8.350213 9.752598 4.963622 8.038000 40 H 7.066950 7.169715 7.724451 2.690517 5.584984 41 H 3.358331 5.064382 5.007852 3.154413 4.414023 42 H 3.376739 6.941978 5.223256 6.904349 5.947251 43 H 2.129389 6.932749 3.785502 6.532424 4.530594 44 H 2.972096 5.153431 2.541041 3.533793 2.451127 45 H 4.130980 4.682539 3.704997 2.395662 3.255606 46 H 4.353286 7.438528 6.392350 2.552605 3.054035 47 H 4.500941 8.579563 6.691687 3.836878 2.508508 48 H 3.199551 7.594935 5.775261 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175718 8.844686 10.138023 7.347782 5.422095 42 H 10.993772 12.213862 13.900895 11.566143 9.465803 43 H 9.610535 11.099384 13.062756 11.485301 9.182111 44 H 5.522516 6.719738 8.685258 7.982809 5.776887 45 H 4.826550 5.503561 7.206826 6.318191 4.271950 46 H 5.799920 6.801970 8.358379 6.287423 3.970992 47 H 5.429647 6.936455 8.818248 7.500026 5.133414 48 H 6.718187 8.072322 9.856937 7.990549 5.625196 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246660 4.715714 0.000000 45 H 4.478376 7.181628 6.118494 1.767061 0.000000 46 H 3.371366 6.436860 6.187911 4.651683 4.332074 47 H 4.720073 6.816389 6.074728 4.766624 4.906483 48 H 3.315715 5.103953 4.705243 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6627418706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228893968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000030 0.000012 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1364 31. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000101 0.000005795 0.000002218 2 9 0.000002931 0.000004372 0.000002015 3 9 -0.000002787 -0.000002491 -0.000001337 4 8 -0.000001143 -0.000001308 -0.000000570 5 7 0.000005100 -0.000000997 0.000000002 6 7 0.000004835 -0.000003931 -0.000000964 7 7 0.000007193 -0.000003124 -0.000000238 8 7 -0.000001568 0.000001283 0.000000354 9 7 -0.000003713 -0.000007469 -0.000003392 10 6 0.000006322 -0.000005019 -0.000001018 11 6 0.000006390 -0.000000822 0.000000327 12 6 0.000003142 0.000000466 0.000000592 13 6 0.000000378 0.000000704 0.000000249 14 6 -0.000001189 0.000003278 0.000001187 15 6 -0.000004137 0.000003445 0.000000893 16 6 -0.000000909 0.000003110 0.000001149 17 6 -0.000000281 0.000004048 0.000001503 18 6 -0.000001026 0.000001780 0.000000545 19 6 -0.000003142 -0.000006041 -0.000002614 20 6 -0.000001649 -0.000000213 -0.000000241 21 6 -0.000000879 -0.000000016 -0.000000128 22 6 -0.000001421 -0.000001846 -0.000000925 23 6 -0.000002707 -0.000003995 -0.000001930 24 6 -0.000003489 -0.000004250 -0.000002092 25 6 -0.000002892 -0.000002390 -0.000001271 26 6 0.000000208 0.000000900 0.000000302 27 6 -0.000001260 -0.000000915 -0.000000517 28 6 -0.000001392 -0.000000842 -0.000000314 29 6 -0.000000094 0.000001060 0.000000307 30 6 0.000001368 0.000002779 0.000001208 31 6 0.000001391 0.000002684 0.000001235 32 1 0.000006735 -0.000006780 -0.000001858 33 1 0.000006996 0.000000866 0.000001212 34 1 -0.000001310 -0.000001201 -0.000000615 35 1 -0.000000156 0.000004828 0.000001857 36 1 0.000000146 0.000004961 0.000001966 37 1 0.000000184 0.000001618 0.000000660 38 1 -0.000000779 -0.000001698 -0.000000714 39 1 -0.000004484 -0.000005900 -0.000002827 40 1 -0.000003551 -0.000002550 -0.000001395 41 1 -0.000002393 -0.000002273 -0.000001216 42 1 -0.000000219 0.000001041 0.000000359 43 1 0.000002436 0.000004193 0.000001925 44 1 0.000004045 0.000002345 0.000001376 45 1 0.000003207 0.000000104 0.000000435 46 1 -0.000005137 0.000001780 0.000000083 47 1 -0.000005079 0.000005094 0.000001366 48 1 -0.000004319 0.000003536 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007469 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000056 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= 1.03D-10 DEPred=-2.25D-11 R=-4.56D+00 Trust test=-4.56D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-5.86111204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 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1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -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 0.000223 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.741409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103273 6.707126 2 9 0 -1.697535 11.031076 3.033334 3 9 0 2.321368 9.169084 -0.074005 4 8 0 1.177219 8.315187 4.492717 5 7 0 1.079593 11.286777 4.980639 6 7 0 2.365611 11.070307 5.324528 7 7 0 2.158113 13.025405 4.211698 8 7 0 -0.480597 7.326319 6.511782 9 7 0 3.577261 4.015176 12.028428 10 6 0 2.968216 12.140231 4.843149 11 6 0 0.976810 12.448669 4.315909 12 6 0 0.046939 10.313836 5.240966 13 6 0 0.063466 9.133598 4.239661 14 6 0 -1.258228 8.319398 4.395986 15 6 0 -1.262765 7.089750 3.487160 16 6 0 -1.428026 7.895487 5.824423 17 6 0 -2.170557 7.374854 8.072369 18 6 0 -0.877252 7.027807 7.795487 19 6 0 2.820837 4.525244 11.312946 20 6 0 0.069062 6.385241 8.712452 21 6 0 -0.209558 6.270296 10.078506 22 6 0 0.686219 5.659431 10.933966 23 6 0 1.889847 5.153208 10.432471 24 6 0 2.181553 5.265168 9.070344 25 6 0 1.275841 5.875777 8.223210 26 6 0 0.192926 9.629564 2.812041 27 6 0 1.221434 9.171282 1.995193 28 6 0 1.317938 9.627582 0.693812 29 6 0 0.424518 10.533201 0.153495 30 6 0 -0.603791 11.000379 0.960251 31 6 0 -0.697578 10.542480 2.259123 32 1 0 4.028986 12.289531 4.958748 33 1 0 0.036831 12.824731 3.947853 34 1 0 0.991242 7.853598 5.328395 35 1 0 -2.085154 8.975310 4.125427 36 1 0 -2.727373 7.232262 8.982113 37 1 0 -1.127919 6.671727 10.482408 38 1 0 0.464200 5.577262 11.987852 39 1 0 3.110981 4.872921 8.683944 40 1 0 1.495152 5.957217 7.169212 41 1 0 1.937576 8.464191 2.381873 42 1 0 0.535072 10.864598 -0.868045 43 1 0 -1.328193 11.713706 0.596339 44 1 0 -0.907529 10.831545 5.209677 45 1 0 0.199287 9.921128 6.243410 46 1 0 -0.412470 6.452161 3.721727 47 1 0 -2.178396 6.518454 3.627666 48 1 0 -1.197900 7.387584 2.442191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646905 4.215455 4.784680 0.000000 5 N 5.382713 3.401444 5.619257 3.012963 0.000000 6 N 6.202361 4.664790 5.723702 3.113659 1.348688 7 N 7.487704 4.497990 5.767592 4.819468 2.185704 8 N 2.551095 5.225491 7.390493 2.793356 4.523695 9 N 9.328336 12.568136 13.213967 9.002069 10.430046 10 C 7.364668 5.125904 5.781395 4.238093 2.077062 11 C 6.296863 3.287353 5.642238 4.142112 1.342544 12 C 3.966888 2.903664 5.893420 2.414955 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789326 2.437371 3.822638 15 C 3.752943 3.991119 5.463656 2.909701 5.033106 16 C 1.731130 4.206510 7.104326 2.955823 4.301276 17 C 1.711847 6.243683 9.474179 4.990566 5.951925 18 C 2.538372 6.275119 8.760430 4.097132 5.467306 19 C 8.171536 11.458338 12.307615 7.973750 9.425941 20 C 3.975418 7.546988 9.488124 4.770626 6.242808 21 C 4.688141 8.632122 10.857349 6.107845 7.267409 22 C 6.059572 9.846666 11.669053 6.984541 8.201455 23 C 6.748997 10.107713 11.256088 6.766582 8.246190 24 C 6.283996 9.205352 9.943804 5.591599 7.362050 25 C 4.971912 7.896384 8.987924 4.458366 6.311236 26 C 5.204205 2.363694 3.615463 2.349700 2.869730 27 C 6.352236 3.613441 2.343382 2.640545 3.661738 28 C 7.503112 4.066477 1.344111 4.021674 4.602893 29 C 7.741096 3.611712 2.347469 4.931023 4.929332 30 C 6.834067 2.344119 3.602760 4.781273 4.367989 31 C 5.531432 1.355745 4.055088 3.669419 3.334511 32 H 8.284260 6.171222 6.162934 4.913774 3.115271 33 H 6.208560 2.657361 5.895609 4.683306 2.125866 34 H 4.138299 4.753230 5.717138 0.972631 3.451877 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132988 10.547717 6.047582 6.851560 37 H 4.410408 8.649687 11.382980 6.625031 7.512740 38 H 6.752954 10.705166 12.721583 8.011348 9.059708 39 H 7.106797 9.642307 9.786837 5.758039 7.679749 40 H 4.915243 7.283047 7.966362 3.581163 5.776396 41 H 6.501209 4.497481 2.583701 2.248556 3.931502 42 H 8.765042 4.498112 2.587686 5.970730 5.889129 43 H 7.270200 2.557605 4.499306 5.745327 5.020138 44 H 3.696792 2.323874 6.411462 3.345484 2.051426 45 H 3.625127 3.890309 6.706603 2.569109 2.057797 46 H 4.223707 4.805387 5.409540 2.567568 5.213888 47 H 3.538255 4.576922 6.401257 3.903424 5.931436 48 H 4.648440 3.724798 4.678700 3.272048 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850558 6.688255 0.000000 9 N 9.807408 12.012472 7.606790 0.000000 10 C 1.318938 1.355924 6.152430 10.863503 0.000000 11 C 2.201354 1.318696 5.760587 11.720456 2.082982 12 C 2.440383 3.587346 3.289152 9.909890 3.468117 13 C 3.198070 4.419784 2.953777 9.960417 4.223934 14 C 4.643479 5.818234 2.463231 10.008119 5.715028 15 C 5.690858 6.889075 3.133064 10.287473 6.726609 16 C 4.972027 6.463539 1.301551 8.865629 6.189321 17 C 6.464041 8.097585 2.300816 7.744369 7.716455 18 C 5.741394 7.617622 1.376351 6.843714 7.045623 19 C 8.882918 11.095930 6.465034 1.159422 9.993399 20 C 6.221094 8.289312 2.455748 5.377766 7.516416 21 C 7.229931 9.255095 3.729633 4.819519 8.483121 22 C 7.972687 10.080324 4.867822 3.501363 9.181848 23 C 7.831315 10.037005 5.070820 2.586419 9.012319 24 C 6.911198 9.155778 4.228667 3.501534 8.108915 25 C 6.047570 8.245472 2.849234 4.820586 7.316579 26 C 3.620620 4.165661 4.409836 11.310034 4.258061 27 C 3.999989 4.543625 5.167241 11.523939 4.469537 28 C 4.962117 4.962522 6.509939 12.848236 5.123848 29 C 5.549406 5.068081 7.178519 13.908216 5.571876 30 C 5.279124 4.722367 6.658332 13.739680 5.397721 31 C 4.365596 4.258219 5.336279 12.502770 4.761097 32 H 2.094546 2.144705 6.883439 10.892630 1.077444 33 H 3.224353 2.147026 6.088842 12.467502 3.140560 34 H 3.498017 5.418135 1.960800 8.143182 4.745431 35 H 5.063217 5.866518 3.314885 10.914362 6.005698 36 H 7.351666 8.954626 3.340567 7.705718 8.582477 37 H 7.626007 9.512573 4.075953 5.620156 8.859126 38 H 8.842443 10.900126 5.825735 3.483232 10.019454 39 H 7.088642 9.347295 4.861778 3.484066 8.221063 40 H 5.504930 7.690623 2.492035 5.631934 6.768320 41 H 3.954020 4.919509 4.919193 10.748875 4.542397 42 H 6.460739 5.753880 8.246990 14.916049 6.337599 43 H 6.034394 5.190925 7.413504 14.629542 6.056108 44 H 3.283845 3.899633 3.763556 10.633513 4.107116 45 H 2.618762 4.195401 2.695792 8.930701 3.814724 46 H 5.622631 7.074992 2.924586 9.531953 6.711242 47 H 6.651820 7.841353 3.442862 10.486505 7.718122 48 H 5.879535 6.795514 4.132777 11.228145 6.760827 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439434 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866901 3.896908 2.549992 1.529058 0.000000 16 C 5.365661 2.892120 2.503785 1.499654 2.477765 17 C 7.054113 4.644539 4.772179 3.903882 4.682895 18 C 6.703041 4.263530 4.238302 3.656495 4.325984 19 C 10.730314 8.835794 8.880957 8.881369 9.192139 20 C 7.544452 5.242667 5.249701 4.912691 5.438177 21 C 8.531546 6.310134 6.508852 6.131032 6.725071 22 C 9.485614 7.381220 7.567786 7.321303 7.829385 23 C 9.563980 7.548517 7.584858 7.508281 7.869339 24 C 8.698203 6.686535 6.541143 6.558203 6.809138 25 C 7.652407 5.486378 5.286957 5.200041 5.508939 26 C 3.289900 2.527690 1.516852 2.516200 3.004243 27 C 4.023286 3.635919 2.525856 3.555030 3.567911 28 C 4.603747 4.771057 3.793516 4.696176 4.572025 29 C 4.615163 5.106177 4.334281 5.072601 5.081102 30 C 3.981995 4.383984 3.832053 4.406838 4.702397 31 C 3.266113 3.081877 2.546893 3.134104 3.707945 32 H 3.123195 4.454180 5.118823 6.635759 7.563460 33 H 1.077242 2.824330 3.702746 4.709143 5.898407 34 H 4.705317 2.636687 1.919508 2.479207 3.009012 35 H 4.634235 2.753525 2.157469 1.089601 2.153844 36 H 7.918670 5.584719 5.821917 4.936883 5.688576 37 H 8.707966 6.489836 6.815578 6.306848 7.009024 38 H 10.312019 8.254073 8.534787 8.253636 8.805214 39 H 9.001465 7.130638 6.869670 7.025295 7.144966 40 H 7.109779 4.979516 4.552076 4.566374 4.737746 41 H 4.532067 3.894882 2.722456 3.780314 3.654166 42 H 5.438547 6.153180 5.413634 6.115881 6.037343 43 H 4.437162 5.042141 4.676266 5.095443 5.453632 44 H 2.639061 1.086283 2.183297 2.663826 4.134524 45 H 3.272349 1.087347 2.157234 2.846552 4.213218 46 H 6.183952 4.175126 2.772161 2.157894 1.088367 47 H 6.752515 4.686126 3.498495 2.163429 1.088348 48 H 5.818485 4.236238 2.805442 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257943 6.734673 27 C 4.828074 7.187825 6.530113 10.533959 7.362850 28 C 6.071543 8.466846 7.874736 11.876808 8.739053 29 C 6.522950 8.911685 8.507786 12.898498 9.517755 30 C 5.829227 8.135195 7.910534 12.682025 9.047035 31 C 4.500166 6.782134 6.560223 11.426202 7.714650 32 H 7.059462 8.501943 7.733305 10.105425 8.039399 33 H 5.474009 7.182295 7.017419 11.440139 8.010585 34 H 2.469950 4.213735 3.203083 7.088033 3.802411 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851463 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667718 3.397234 40 H 3.756370 4.032718 2.677066 4.580232 2.144418 41 H 4.847870 7.102475 6.268466 9.800996 6.920231 42 H 7.580139 9.971447 9.579792 13.920800 10.586204 43 H 6.474691 8.684828 8.601670 13.554856 9.808983 44 H 3.044548 4.662506 4.599538 9.535200 5.743934 45 H 2.631904 3.929982 3.455312 7.854189 4.314582 46 H 2.745155 4.782293 4.140400 8.473128 5.014348 47 H 2.699077 4.526463 4.395810 9.382364 5.560923 48 H 3.427888 5.713591 5.374944 10.150544 6.475033 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053781 8.999347 7.884728 6.674157 27 C 8.706515 9.618795 9.369064 8.138631 7.046383 28 C 10.083505 11.000275 10.732595 9.483817 8.412470 29 C 10.820362 11.833878 11.693967 10.504739 9.356102 30 C 10.279673 11.387047 11.407480 10.316220 9.085435 31 C 8.923702 10.050471 10.126334 9.084720 7.825780 32 H 8.967071 9.530769 9.244711 8.346252 7.705373 33 H 8.978097 10.028410 10.214510 9.380125 8.252381 34 H 5.149011 6.027424 5.843902 4.703083 3.517489 35 H 6.802507 8.064227 8.377822 7.511467 6.139643 36 H 2.909785 4.235108 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286224 9.086851 8.705000 7.418148 6.423316 42 H 11.894917 12.899770 12.734090 11.525454 10.396537 43 H 10.990611 12.148195 12.253384 11.212079 9.951461 44 H 6.708029 7.877708 8.206485 7.445249 6.197429 45 H 5.310714 6.356137 6.568050 5.796456 4.630706 46 H 6.362616 7.338388 7.212630 6.061816 4.842103 47 H 6.749166 7.894680 8.044867 7.085381 5.784791 48 H 7.780646 8.868295 8.852751 7.736780 6.467235 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138009 5.136972 5.711868 6.258381 6.254000 33 H 3.394632 4.308580 4.738331 4.449557 3.558711 34 H 3.181729 3.591590 4.973239 5.855001 5.614895 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234983 8.256508 9.528800 9.938566 9.113647 37 H 8.326341 9.154238 10.513606 11.135865 10.472985 38 H 10.034453 10.646297 12.028687 12.830234 12.335267 39 H 8.100613 8.172251 9.469108 10.584158 10.535687 40 H 5.845242 6.097181 7.445387 8.444298 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899037 4.197841 5.176414 5.237206 4.263611 45 H 3.443739 4.433328 5.668826 6.124738 5.451741 46 H 3.360048 3.611673 4.716554 5.485227 5.324344 47 H 3.995925 4.610999 5.522547 5.912970 5.448132 48 H 2.664144 3.038843 3.795242 4.214888 3.949861 31 32 33 34 35 31 C 0.000000 32 H 5.716692 0.000000 33 H 2.932547 4.152789 0.000000 34 H 4.416178 5.389066 5.246805 0.000000 35 H 2.804369 7.004370 4.399136 3.488493 0.000000 36 H 7.763775 9.349429 8.016253 5.250125 5.199813 37 H 9.098920 9.416168 9.050775 5.696623 6.828909 38 H 10.984138 10.352322 10.832823 7.057468 8.936647 39 H 9.376958 8.350205 9.752551 4.963611 8.038003 40 H 7.066942 7.169705 7.724417 2.690501 5.584989 41 H 3.358331 5.064337 5.007937 3.154420 4.414021 42 H 3.376739 6.941857 5.223336 6.904352 5.947249 43 H 2.129389 6.932644 3.785539 6.532424 4.530593 44 H 2.972104 5.153433 2.541025 3.533779 2.451124 45 H 4.130978 4.682552 3.704982 2.395647 3.255624 46 H 4.353299 7.438525 6.392391 2.552610 3.054035 47 H 4.500947 8.579552 6.691703 3.836887 2.508506 48 H 3.199564 7.594899 5.775305 3.652353 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175730 8.844708 10.138049 7.347802 5.422109 42 H 10.993772 12.213865 13.900901 11.566157 9.465814 43 H 9.610528 11.099371 13.062741 11.485293 9.182108 44 H 5.522494 6.719699 8.685206 7.982741 5.776827 45 H 4.826575 5.503562 7.206801 6.318114 4.271881 46 H 5.799914 6.801977 8.358399 6.287472 3.971038 47 H 5.429641 6.936461 8.818270 7.500083 5.133468 48 H 6.718183 8.072325 9.856951 7.990586 5.625229 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657839 6.246671 4.715724 0.000000 45 H 4.478368 7.181621 6.118491 1.767061 0.000000 46 H 3.371378 6.436882 6.187928 4.651676 4.332074 47 H 4.720076 6.816399 6.074738 4.766615 4.906494 48 H 3.315710 5.103968 4.705261 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6634214860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235689969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000034 -0.000013 0.000013 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3069. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2018 94. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000137 0.000005761 0.000002301 2 9 0.000002928 0.000004306 0.000002054 3 9 -0.000002836 -0.000002482 -0.000001257 4 8 -0.000001034 -0.000001421 -0.000000758 5 7 0.000004508 -0.000001615 0.000000163 6 7 0.000004467 -0.000003587 -0.000000855 7 7 0.000007886 -0.000003139 -0.000000416 8 7 -0.000001378 0.000001302 0.000000295 9 7 -0.000003619 -0.000007587 -0.000003325 10 6 0.000006315 -0.000004527 -0.000001208 11 6 0.000006651 -0.000001100 0.000000495 12 6 0.000003248 0.000000728 0.000000624 13 6 0.000000112 0.000000861 0.000000423 14 6 -0.000001115 0.000003153 0.000001025 15 6 -0.000004091 0.000003406 0.000000783 16 6 -0.000000908 0.000003331 0.000001131 17 6 -0.000000220 0.000004168 0.000001631 18 6 -0.000001185 0.000001712 0.000000548 19 6 -0.000003305 -0.000005872 -0.000002759 20 6 -0.000001627 -0.000000242 -0.000000327 21 6 -0.000000844 -0.000000001 -0.000000088 22 6 -0.000001359 -0.000001901 -0.000000850 23 6 -0.000002691 -0.000004031 -0.000001833 24 6 -0.000003454 -0.000004265 -0.000002053 25 6 -0.000003017 -0.000002355 -0.000001273 26 6 0.000000077 0.000000803 0.000000401 27 6 -0.000001356 -0.000000858 -0.000000478 28 6 -0.000001398 -0.000000710 -0.000000641 29 6 -0.000000094 0.000000959 0.000000465 30 6 0.000001363 0.000002731 0.000001261 31 6 0.000001522 0.000002597 0.000001158 32 1 0.000006621 -0.000006823 -0.000001830 33 1 0.000006895 0.000000927 0.000001128 34 1 -0.000001392 -0.000001199 -0.000000636 35 1 -0.000000088 0.000004819 0.000001857 36 1 0.000000136 0.000004928 0.000001901 37 1 0.000000181 0.000001618 0.000000639 38 1 -0.000000763 -0.000001692 -0.000000786 39 1 -0.000004492 -0.000005925 -0.000002826 40 1 -0.000003569 -0.000002553 -0.000001432 41 1 -0.000002293 -0.000002361 -0.000001134 42 1 -0.000000211 0.000001022 0.000000393 43 1 0.000002438 0.000004192 0.000001907 44 1 0.000004236 0.000002417 0.000001459 45 1 0.000003155 0.000000050 0.000000380 46 1 -0.000005137 0.000001789 0.000000080 47 1 -0.000005085 0.000005125 0.000001393 48 1 -0.000004314 0.000003540 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007886 RMS 0.000002835 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 0.000000063 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= -9.32D-11 DEPred=-2.74D-11 R= 3.40D+00 Trust test= 3.40D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-7.32907184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47239 0.52761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 -0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 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0.00000 -0.00000 -0.00141 D96 -3.14048 0.00000 0.00000 -0.00000 0.00000 -3.14047 D97 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 -0.00000 0.00537 D101 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 -0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 -0.00000 0.00000 -3.11948 D108 0.00117 0.00000 -0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 -0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 -0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12270 0.00000 -0.00000 0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000020 0.000004 NO Predicted change in Energy=-2.462214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902629 8.103290 6.707135 2 9 0 -1.697547 11.031068 3.033318 3 9 0 2.321375 9.169076 -0.073996 4 8 0 1.177220 8.315207 4.492728 5 7 0 1.079584 11.286789 4.980642 6 7 0 2.365592 11.070329 5.324572 7 7 0 2.158123 13.025402 4.211692 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577260 4.015145 12.028409 10 6 0 2.968210 12.140243 4.843185 11 6 0 0.976819 12.448666 4.315884 12 6 0 0.046925 10.313852 5.240962 13 6 0 0.063461 9.133609 4.239663 14 6 0 -1.258227 8.319402 4.395989 15 6 0 -1.262756 7.089751 3.487168 16 6 0 -1.428024 7.895495 5.824427 17 6 0 -2.170551 7.374869 8.072377 18 6 0 -0.877249 7.027815 7.795490 19 6 0 2.820838 4.525221 11.312931 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209548 6.270300 10.078507 22 6 0 0.686228 5.659428 10.933963 23 6 0 1.889848 5.153194 10.432462 24 6 0 2.181548 5.265150 9.070332 25 6 0 1.275837 5.875766 8.223203 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221436 9.171284 1.995199 28 6 0 1.317940 9.627574 0.693815 29 6 0 0.424517 10.533183 0.153489 30 6 0 -0.603798 11.000362 0.960238 31 6 0 -0.697585 10.542472 2.259113 32 1 0 4.028977 12.289547 4.958810 33 1 0 0.036848 12.824720 3.947794 34 1 0 0.991240 7.853616 5.328405 35 1 0 -2.085157 8.975309 4.125427 36 1 0 -2.727365 7.232280 8.982122 37 1 0 -1.127903 6.671739 10.482414 38 1 0 0.464214 5.577260 11.987850 39 1 0 3.110971 4.872895 8.683927 40 1 0 1.495142 5.957204 7.169204 41 1 0 1.937581 8.464200 2.381887 42 1 0 0.535072 10.864573 -0.868054 43 1 0 -1.328202 11.713681 0.596318 44 1 0 -0.907542 10.831563 5.209659 45 1 0 0.199260 9.921150 6.243409 46 1 0 -0.412457 6.452169 3.721736 47 1 0 -2.178384 6.518449 3.627676 48 1 0 -1.197895 7.387582 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646900 4.215455 4.784679 0.000000 5 N 5.382701 3.401459 5.619263 3.012954 0.000000 6 N 6.202336 4.664814 5.723744 3.113662 1.348688 7 N 7.487699 4.498014 5.767583 4.819449 2.185705 8 N 2.551095 5.225498 7.390486 2.793355 4.523698 9 N 9.328336 12.568151 13.213949 9.002067 10.430062 10 C 7.364649 5.125932 5.781427 4.238085 2.077062 11 C 6.296864 3.287368 5.642215 4.142091 1.342544 12 C 3.966878 2.903665 5.893421 2.414954 1.442483 13 C 3.993454 2.856006 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752950 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301273 17 C 1.711847 6.243688 9.474174 4.990560 5.951917 18 C 2.538372 6.275127 8.760423 4.097128 5.467306 19 C 8.171537 11.458353 12.307598 7.973748 9.425956 20 C 3.975418 7.546998 9.488113 4.770622 6.242813 21 C 4.688143 8.632134 10.857338 6.107839 7.267410 22 C 6.059573 9.846680 11.669040 6.984536 8.201460 23 C 6.748997 10.107727 11.256073 6.766580 8.246202 24 C 6.283995 9.205365 9.943789 5.591600 7.362067 25 C 4.971911 7.896395 8.987911 4.458367 6.311250 26 C 5.204203 2.363694 3.615463 2.349699 2.869736 27 C 6.352234 3.613441 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021673 4.602901 29 C 7.741096 3.611712 2.347469 4.931022 4.929346 30 C 6.834068 2.344118 3.602760 4.781272 4.368005 31 C 5.531431 1.355745 4.055088 3.669419 3.334525 32 H 8.284235 6.171253 6.162985 4.913769 3.115271 33 H 6.208575 2.657363 5.895556 4.683279 2.125866 34 H 4.138291 4.753231 5.717135 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011225 36 H 2.442323 7.132993 10.547712 6.047576 6.851551 37 H 4.410410 8.649698 11.382970 6.625022 7.512735 38 H 6.752955 10.705180 12.721569 8.011341 9.059711 39 H 7.106796 9.642320 9.786821 5.758043 7.679772 40 H 4.915240 7.283057 7.966349 3.581170 5.776415 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889143 43 H 7.270202 2.557605 4.499306 5.745326 5.020157 44 H 3.696794 2.323870 6.411457 3.345485 2.051426 45 H 3.625104 3.890307 6.706608 2.569113 2.057796 46 H 4.223715 4.805382 5.409529 2.567569 5.213884 47 H 3.538265 4.576920 6.401252 3.903425 5.931437 48 H 4.648446 3.724791 4.678698 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688255 0.000000 9 N 9.807405 12.012482 7.606789 0.000000 10 C 1.318938 1.355924 6.152422 10.863498 0.000000 11 C 2.201354 1.318697 5.760593 11.720479 2.082982 12 C 2.440382 3.587346 3.289163 9.909915 3.468117 13 C 3.198080 4.419778 2.953779 9.960422 4.223938 14 C 4.643483 5.818234 2.463230 10.008116 5.715032 15 C 5.690867 6.889071 3.133057 10.287456 6.726614 16 C 4.972018 6.463537 1.301552 8.865629 6.189314 17 C 6.464012 8.097581 2.300816 7.744370 7.716432 18 C 5.741375 7.617621 1.376351 6.843714 7.045607 19 C 8.882913 11.095939 6.465033 1.159422 9.993392 20 C 6.221078 8.289313 2.455748 5.377766 7.516402 21 C 7.229905 9.255095 3.729633 4.819519 8.483099 22 C 7.972665 10.080326 4.867821 3.501363 9.181829 23 C 7.831307 10.037011 5.070819 2.586418 9.012310 24 C 6.911201 9.155787 4.228666 3.501534 8.108916 25 C 6.047571 8.245479 2.849232 4.820586 7.316578 26 C 3.620649 4.165661 4.409836 11.310035 4.258082 27 C 4.000024 4.543616 5.167237 11.523930 4.469560 28 C 4.962160 4.962520 6.509935 12.848226 5.123883 29 C 5.549451 5.068092 7.178517 13.908211 5.571918 30 C 5.279165 4.722388 6.658333 13.739683 5.397764 31 C 4.365630 4.258236 5.336282 12.502777 4.761129 32 H 2.094545 2.144705 6.883426 10.892612 1.077444 33 H 3.224353 2.147027 6.088855 12.467536 3.140560 34 H 3.498014 5.418120 1.960797 8.143182 4.745421 35 H 5.063223 5.866526 3.314886 10.914362 6.005706 36 H 7.351633 8.954622 3.340567 7.705719 8.582452 37 H 7.625972 9.512568 4.075953 5.620156 8.859096 38 H 8.842416 10.900127 5.825735 3.483232 10.019430 39 H 7.088657 9.347308 4.861776 3.484066 8.221072 40 H 5.504943 7.690633 2.492033 5.631934 6.768328 41 H 3.954048 4.919490 4.919186 10.748861 4.542409 42 H 6.460786 5.753894 8.246988 14.916042 6.337646 43 H 6.034435 5.190954 7.413507 14.629549 6.056154 44 H 3.283842 3.899637 3.763578 10.633548 4.107116 45 H 2.618754 4.195402 2.695802 8.930733 3.814720 46 H 5.622637 7.074979 2.924578 9.531932 6.711240 47 H 6.651826 7.841352 3.442852 10.486481 7.718125 48 H 5.879553 6.795512 4.132772 11.228129 6.760840 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866894 3.896908 2.549992 1.529058 0.000000 16 C 5.365664 2.892121 2.503784 1.499654 2.477765 17 C 7.054119 4.644538 4.772176 3.903883 4.682897 18 C 6.703049 4.263538 4.238303 3.656494 4.325979 19 C 10.730334 8.835817 8.880962 8.881366 9.192123 20 C 7.544464 5.242681 5.249703 4.912690 5.438168 21 C 8.531559 6.310145 6.508853 6.131031 6.725065 22 C 9.485630 7.381235 7.567788 7.321302 7.829375 23 C 9.563999 7.548538 7.584863 7.508279 7.869325 24 C 8.698222 6.686560 6.541149 6.558200 6.809121 25 C 7.652423 5.486401 5.286963 5.200038 5.508924 26 C 3.289888 2.527690 1.516852 2.516200 3.004240 27 C 4.023264 3.635920 2.525856 3.555029 3.567907 28 C 4.603728 4.771059 3.793516 4.696174 4.572020 29 C 4.615154 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081879 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118831 6.635763 7.563468 33 H 1.077242 2.824330 3.702728 4.709139 5.898391 34 H 4.705305 2.636691 1.919509 2.479205 3.009010 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918677 5.584716 5.821914 4.936883 5.688578 37 H 8.707976 6.489841 6.815577 6.306849 7.009022 38 H 10.312034 8.254086 8.534789 8.253635 8.805206 39 H 9.001485 7.130667 6.869678 7.025291 7.144946 40 H 7.109794 4.979542 4.552084 4.566370 4.737727 41 H 4.532039 3.894882 2.722456 3.780313 3.654164 42 H 5.438539 6.153183 5.413634 6.115879 6.037336 43 H 4.437171 5.042143 4.676266 5.095442 5.453625 44 H 2.639066 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213215 46 H 6.183938 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257944 6.734673 27 C 4.828071 7.187821 6.530109 10.533951 7.362844 28 C 6.071541 8.466843 7.874732 11.876799 8.739047 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047037 31 C 4.500166 6.782136 6.560226 11.426208 7.714654 32 H 7.059451 8.501911 7.733281 10.105405 8.039374 33 H 5.474017 7.182316 7.017439 11.440172 8.010610 34 H 2.469946 4.213728 3.203078 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580232 2.144417 41 H 4.847867 7.102469 6.268459 9.800982 6.920222 42 H 7.580137 9.971446 9.579790 13.920794 10.586201 43 H 6.474692 8.684831 8.601674 13.554862 9.808988 44 H 3.044559 4.662518 4.599559 9.535235 5.743961 45 H 2.631896 3.929971 3.455317 7.854220 4.314599 46 H 2.745155 4.782295 4.140395 8.473109 5.014338 47 H 2.699076 4.526465 4.395803 9.382341 5.560910 48 H 3.427887 5.713592 5.374941 10.150529 6.475025 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053781 8.999348 7.884730 6.674158 27 C 8.706508 9.618788 9.369057 8.138625 7.046377 28 C 10.083499 11.000267 10.732586 9.483808 8.412462 29 C 10.820360 11.833875 11.693963 10.504734 9.356098 30 C 10.279676 11.387051 11.407483 10.316222 9.085437 31 C 8.923707 10.050476 10.126340 9.084726 7.825784 32 H 8.967035 9.530734 9.244688 8.346242 7.705363 33 H 8.978127 10.028443 10.214540 9.380151 8.252404 34 H 5.149005 6.027419 5.843900 4.703085 3.517491 35 H 6.802509 8.064229 8.377823 7.511467 6.139642 36 H 2.909787 4.235110 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286213 9.086839 8.704987 7.418136 6.423306 42 H 11.894915 12.899767 12.734085 11.525448 10.396532 43 H 10.990618 12.148202 12.253390 11.212084 9.951464 44 H 6.708054 7.877737 8.206518 7.445282 6.197460 45 H 5.310725 6.356155 6.568078 5.796489 4.630737 46 H 6.362608 7.338376 7.212613 6.061795 4.842084 47 H 6.749156 7.894666 8.044846 7.085356 5.784769 48 H 7.780640 8.868287 8.852737 7.736764 6.467221 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138037 5.137007 5.711918 6.258439 6.254053 33 H 3.394599 4.308534 4.738282 4.449514 3.558680 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234982 8.256504 9.528797 9.938566 9.113650 37 H 8.326340 9.154231 10.513600 11.135864 10.472989 38 H 10.034453 10.646289 12.028679 12.830232 12.335271 39 H 8.100615 8.172245 9.469099 10.584153 10.535689 40 H 5.845244 6.097176 7.445380 8.444293 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237201 4.263606 45 H 3.443740 4.433332 5.668830 6.124742 5.451743 46 H 3.360042 3.611665 4.716544 5.485216 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716731 0.000000 33 H 2.932522 4.152789 0.000000 34 H 4.416178 5.389056 5.246792 0.000000 35 H 2.804369 7.004380 4.399139 3.488491 0.000000 36 H 7.763777 9.349392 8.016279 5.250117 5.199814 37 H 9.098924 9.416123 9.050806 5.696614 6.828913 38 H 10.984144 10.352281 10.832858 7.057462 8.936650 39 H 9.376963 8.350207 9.752574 4.963617 8.038001 40 H 7.066946 7.169709 7.724433 2.690508 5.584986 41 H 3.358331 5.064361 5.007892 3.154416 4.414022 42 H 3.376739 6.941921 5.223293 6.904350 5.947250 43 H 2.129389 6.932700 3.785519 6.532424 4.530594 44 H 2.972100 5.153432 2.541033 3.533786 2.451126 45 H 4.130979 4.682545 3.704990 2.395654 3.255614 46 H 4.353292 7.438526 6.392369 2.552607 3.054035 47 H 4.500944 8.579558 6.691695 3.836882 2.508507 48 H 3.199557 7.594918 5.775282 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175724 8.844696 10.138035 7.347791 5.422101 42 H 10.993772 12.213864 13.900898 11.566150 9.465808 43 H 9.610532 11.099378 13.062749 11.485297 9.182109 44 H 5.522506 6.719720 8.685234 7.982776 5.776858 45 H 4.826562 5.503562 7.206814 6.318153 4.271916 46 H 5.799917 6.801973 8.358388 6.287447 3.971014 47 H 5.429644 6.936458 8.818258 7.500054 5.133440 48 H 6.718185 8.072324 9.856944 7.990567 5.625212 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715719 0.000000 45 H 4.478372 7.181625 6.118493 1.767061 0.000000 46 H 3.371371 6.436870 6.187919 4.651680 4.332074 47 H 4.720075 6.816394 6.074733 4.766620 4.906488 48 H 3.315713 5.103960 4.705251 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630566478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232041670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000018 0.000007 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000124 0.000005776 0.000002251 2 9 0.000002923 0.000004346 0.000002039 3 9 -0.000002826 -0.000002479 -0.000001293 4 8 -0.000001090 -0.000001354 -0.000000663 5 7 0.000004871 -0.000001196 0.000000038 6 7 0.000004749 -0.000003816 -0.000000922 7 7 0.000007375 -0.000003123 -0.000000327 8 7 -0.000001456 0.000001286 0.000000340 9 7 -0.000003657 -0.000007527 -0.000003346 10 6 0.000006311 -0.000004878 -0.000001065 11 6 0.000006522 -0.000000867 0.000000384 12 6 0.000003159 0.000000554 0.000000614 13 6 0.000000266 0.000000726 0.000000338 14 6 -0.000001158 0.000003217 0.000001121 15 6 -0.000004115 0.000003429 0.000000842 16 6 -0.000000938 0.000003227 0.000001141 17 6 -0.000000262 0.000004110 0.000001551 18 6 -0.000001091 0.000001743 0.000000548 19 6 -0.000003276 -0.000005927 -0.000002735 20 6 -0.000001644 -0.000000227 -0.000000273 21 6 -0.000000871 -0.000000008 -0.000000109 22 6 -0.000001367 -0.000001883 -0.000000903 23 6 -0.000002662 -0.000004029 -0.000001886 24 6 -0.000003478 -0.000004259 -0.000002032 25 6 -0.000002930 -0.000002385 -0.000001262 26 6 0.000000194 0.000000828 0.000000340 27 6 -0.000001289 -0.000000897 -0.000000520 28 6 -0.000001370 -0.000000813 -0.000000437 29 6 -0.000000096 0.000001019 0.000000376 30 6 0.000001362 0.000002774 0.000001209 31 6 0.000001404 0.000002680 0.000001201 32 1 0.000006699 -0.000006797 -0.000001851 33 1 0.000006973 0.000000883 0.000001196 34 1 -0.000001356 -0.000001196 -0.000000625 35 1 -0.000000127 0.000004831 0.000001853 36 1 0.000000139 0.000004943 0.000001941 37 1 0.000000183 0.000001615 0.000000649 38 1 -0.000000776 -0.000001695 -0.000000746 39 1 -0.000004498 -0.000005903 -0.000002826 40 1 -0.000003561 -0.000002548 -0.000001418 41 1 -0.000002361 -0.000002305 -0.000001181 42 1 -0.000000213 0.000001036 0.000000369 43 1 0.000002442 0.000004191 0.000001922 44 1 0.000004115 0.000002389 0.000001412 45 1 0.000003187 0.000000072 0.000000425 46 1 -0.000005133 0.000001782 0.000000083 47 1 -0.000005083 0.000005110 0.000001380 48 1 -0.000004316 0.000003541 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007527 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000020 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= -2.64D-11 DEPred=-2.46D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.46092581D-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= 2.22221172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24438 -0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 -0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 0.00000 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3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.574347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902633 8.103279 6.707129 2 9 0 -1.697539 11.031074 3.033329 3 9 0 2.321370 9.169080 -0.074002 4 8 0 1.177219 8.315194 4.492721 5 7 0 1.079591 11.286782 4.980639 6 7 0 2.365605 11.070315 5.324541 7 7 0 2.158116 13.025404 4.211694 8 7 0 -0.480596 7.326322 6.511784 9 7 0 3.577260 4.015165 12.028421 10 6 0 2.968215 12.140236 4.843158 11 6 0 0.976813 12.448669 4.315899 12 6 0 0.046935 10.313842 5.240965 13 6 0 0.063464 9.133602 4.239662 14 6 0 -1.258227 8.319400 4.395988 15 6 0 -1.262762 7.089751 3.487164 16 6 0 -1.428025 7.895490 5.824425 17 6 0 -2.170555 7.374859 8.072372 18 6 0 -0.877251 7.027810 7.795488 19 6 0 2.820837 4.525236 11.312941 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209556 6.270294 10.078506 22 6 0 0.686220 5.659427 10.933965 23 6 0 1.889847 5.153203 10.432468 24 6 0 2.181552 5.265164 9.070341 25 6 0 1.275841 5.875775 8.223208 26 6 0 0.192925 9.629564 2.812042 27 6 0 1.221435 9.171282 1.995195 28 6 0 1.317938 9.627578 0.693813 29 6 0 0.424518 10.533194 0.153493 30 6 0 -0.603793 11.000373 0.960247 31 6 0 -0.697580 10.542478 2.259120 32 1 0 4.028984 12.289537 4.958765 33 1 0 0.036836 12.824728 3.947833 34 1 0 0.991241 7.853604 5.328399 35 1 0 -2.085155 8.975310 4.125428 36 1 0 -2.727371 7.232267 8.982116 37 1 0 -1.127916 6.671725 10.482410 38 1 0 0.464202 5.577255 11.987851 39 1 0 3.110980 4.872917 8.683939 40 1 0 1.495151 5.957217 7.169210 41 1 0 1.937577 8.464193 2.381878 42 1 0 0.535072 10.864588 -0.868048 43 1 0 -1.328195 11.713698 0.596332 44 1 0 -0.907532 10.831552 5.209671 45 1 0 0.199279 9.921136 6.243410 46 1 0 -0.412466 6.452164 3.721731 47 1 0 -2.178392 6.518453 3.627670 48 1 0 -1.197899 7.387584 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646904 4.215455 4.784679 0.000000 5 N 5.382710 3.401448 5.619259 3.012960 0.000000 6 N 6.202354 4.664797 5.723715 3.113660 1.348688 7 N 7.487704 4.497997 5.767589 4.819462 2.185704 8 N 2.551095 5.225493 7.390490 2.793356 4.523696 9 N 9.328336 12.568141 13.213960 9.002068 10.430053 10 C 7.364664 5.125912 5.781405 4.238091 2.077062 11 C 6.296864 3.287358 5.642231 4.142106 1.342544 12 C 3.966886 2.903664 5.893420 2.414955 1.442483 13 C 3.993457 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822639 15 C 3.752945 3.991118 5.463654 2.909702 5.033106 16 C 1.731130 4.206511 7.104325 2.955823 4.301275 17 C 1.711847 6.243685 9.474177 4.990564 5.951924 18 C 2.538372 6.275122 8.760428 4.097131 5.467307 19 C 8.171536 11.458343 12.307609 7.973749 9.425948 20 C 3.975418 7.546991 9.488120 4.770625 6.242811 21 C 4.688142 8.632128 10.857346 6.107844 7.267413 22 C 6.059573 9.846672 11.669049 6.984541 8.201460 23 C 6.748997 10.107718 11.256083 6.766582 8.246196 24 C 6.283996 9.205356 9.943797 5.591598 7.362055 25 C 4.971912 7.896387 8.987918 4.458366 6.311240 26 C 5.204204 2.363694 3.615463 2.349699 2.869732 27 C 6.352235 3.613441 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602895 29 C 7.741096 3.611712 2.347469 4.931022 4.929336 30 C 6.834068 2.344119 3.602761 4.781272 4.367994 31 C 5.531432 1.355745 4.055088 3.669419 3.334515 32 H 8.284253 6.171231 6.162949 4.913772 3.115271 33 H 6.208566 2.657362 5.895593 4.683298 2.125866 34 H 4.138296 4.753230 5.717136 0.972631 3.451876 35 H 2.844977 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132990 10.547715 6.047580 6.851559 37 H 4.410409 8.649693 11.382978 6.625030 7.512744 38 H 6.752954 10.705173 12.721579 8.011347 9.059714 39 H 7.106797 9.642310 9.786830 5.758039 7.679755 40 H 4.915242 7.283049 7.966356 3.581163 5.776399 41 H 6.501207 4.497481 2.583701 2.248555 3.931502 42 H 8.765042 4.498112 2.587686 5.970729 5.889133 43 H 7.270201 2.557605 4.499306 5.745326 5.020144 44 H 3.696794 2.323873 6.411461 3.345485 2.051426 45 H 3.625121 3.890308 6.706605 2.569111 2.057796 46 H 4.223709 4.805385 5.409535 2.567568 5.213886 47 H 3.538257 4.576921 6.401255 3.903424 5.931436 48 H 4.648442 3.724795 4.678699 3.272049 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850556 6.688255 0.000000 9 N 9.807409 12.012477 7.606790 0.000000 10 C 1.318938 1.355924 6.152428 10.863504 0.000000 11 C 2.201354 1.318696 5.760589 11.720465 2.082982 12 C 2.440383 3.587346 3.289156 9.909899 3.468117 13 C 3.198073 4.419782 2.953777 9.960418 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690861 6.889074 3.133062 10.287467 6.726610 16 C 4.972025 6.463539 1.301552 8.865629 6.189319 17 C 6.464033 8.097586 2.300816 7.744369 7.716449 18 C 5.741390 7.617623 1.376351 6.843714 7.045620 19 C 8.882919 11.095935 6.465034 1.159422 9.993400 20 C 6.221091 8.289315 2.455748 5.377766 7.516414 21 C 7.229927 9.255100 3.729633 4.819519 8.483119 22 C 7.972684 10.080329 4.867822 3.501363 9.181847 23 C 7.831315 10.037009 5.070820 2.586418 9.012319 24 C 6.911199 9.155781 4.228666 3.501534 8.108916 25 C 6.047570 8.245474 2.849233 4.820586 7.316579 26 C 3.620629 4.165661 4.409835 11.310034 4.258067 27 C 4.000000 4.543622 5.167239 11.523936 4.469544 28 C 4.962130 4.962520 6.509938 12.848232 5.123859 29 C 5.549419 5.068083 7.178518 13.908214 5.571888 30 C 5.279136 4.722373 6.658332 13.739681 5.397734 31 C 4.365606 4.258224 5.336280 12.502772 4.761106 32 H 2.094546 2.144705 6.883435 10.892628 1.077444 33 H 3.224353 2.147026 6.088847 12.467515 3.140560 34 H 3.498017 5.418131 1.960799 8.143182 4.745428 35 H 5.063219 5.866520 3.314885 10.914362 6.005700 36 H 7.351658 8.954627 3.340567 7.705719 8.582472 37 H 7.626002 9.512578 4.075953 5.620156 8.859123 38 H 8.842440 10.900132 5.825735 3.483232 10.019452 39 H 7.088645 9.347298 4.861777 3.484066 8.221064 40 H 5.504931 7.690624 2.492034 5.631934 6.768320 41 H 3.954029 4.919503 4.919190 10.748870 4.542401 42 H 6.460753 5.753884 8.246989 14.916046 6.337613 43 H 6.034406 5.190933 7.413505 14.629544 6.056122 44 H 3.283844 3.899634 3.763564 10.633525 4.107116 45 H 2.618760 4.195402 2.695796 8.930712 3.814723 46 H 5.622633 7.074987 2.924584 9.531946 6.711241 47 H 6.651822 7.841353 3.442858 10.486496 7.718123 48 H 5.879540 6.795512 4.132776 11.228139 6.760831 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503784 1.499654 2.477765 17 C 7.054116 4.644540 4.772178 3.903882 4.682895 18 C 6.703045 4.263534 4.238303 3.656494 4.325982 19 C 10.730322 8.835802 8.880959 8.881368 9.192133 20 C 7.544457 5.242673 5.249702 4.912691 5.438173 21 C 8.531554 6.310140 6.508853 6.131032 6.725068 22 C 9.485623 7.381228 7.567788 7.321303 7.829381 23 C 9.563988 7.548525 7.584860 7.508280 7.869334 24 C 8.698209 6.686543 6.541144 6.558202 6.809132 25 C 7.652412 5.486385 5.286959 5.200040 5.508934 26 C 3.289896 2.527690 1.516852 2.516200 3.004242 27 C 4.023279 3.635920 2.525856 3.555029 3.567909 28 C 4.603741 4.771058 3.793516 4.696175 4.572022 29 C 4.615160 5.106177 4.334281 5.072601 5.081100 30 C 3.981995 4.383984 3.832053 4.406838 4.702394 31 C 3.266113 3.081878 2.546893 3.134103 3.707943 32 H 3.123195 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824330 3.702740 4.709142 5.898402 34 H 4.705314 2.636689 1.919508 2.479206 3.009011 35 H 4.634236 2.753525 2.157469 1.089601 2.153845 36 H 7.918674 5.584720 5.821916 4.936883 5.688576 37 H 8.707974 6.489841 6.815580 6.306849 7.009023 38 H 10.312029 8.254080 8.534789 8.253636 8.805211 39 H 9.001470 7.130646 6.869672 7.025293 7.144960 40 H 7.109782 4.979522 4.552076 4.566373 4.737740 41 H 4.532058 3.894882 2.722456 3.780313 3.654164 42 H 5.438544 6.153181 5.413634 6.115880 6.037340 43 H 4.437164 5.042142 4.676266 5.095443 5.453629 44 H 2.639063 1.086283 2.183297 2.663828 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183947 4.175126 2.772160 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818481 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191996 5.722687 10.257943 6.734673 27 C 4.828072 7.187824 6.530112 10.533956 7.362848 28 C 6.071542 8.466845 7.874735 11.876805 8.739051 29 C 6.522949 8.911685 8.507785 12.898496 9.517754 30 C 5.829227 8.135196 7.910535 12.682026 9.047036 31 C 4.500166 6.782135 6.560225 11.426204 7.714651 32 H 7.059459 8.501935 7.733299 10.105422 8.039394 33 H 5.474012 7.182303 7.017427 11.440151 8.010595 34 H 2.469949 4.213733 3.203082 7.088033 3.802410 35 H 2.117645 4.259942 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032717 2.677066 4.580232 2.144417 41 H 4.847869 7.102473 6.268463 9.800991 6.920228 42 H 7.580138 9.971446 9.579791 13.920798 10.586203 43 H 6.474691 8.684829 8.601671 13.554858 9.808985 44 H 3.044552 4.662511 4.599546 9.535212 5.743944 45 H 2.631902 3.929980 3.455315 7.854200 4.314589 46 H 2.745155 4.782293 4.140398 8.473121 5.014344 47 H 2.699077 4.526463 4.395807 9.382356 5.560918 48 H 3.427888 5.713591 5.374943 10.150538 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053782 8.999348 7.884728 6.674156 27 C 8.706513 9.618793 9.369062 8.138628 7.046380 28 C 10.083504 11.000273 10.732591 9.483813 8.412466 29 C 10.820362 11.833878 11.693965 10.504736 9.356099 30 C 10.279675 11.387049 11.407481 10.316220 9.085435 31 C 8.923705 10.050474 10.126336 9.084721 7.825781 32 H 8.967065 9.530763 9.244707 8.346249 7.705370 33 H 8.978110 10.028424 10.214521 9.380133 8.252388 34 H 5.149010 6.027423 5.843902 4.703083 3.517489 35 H 6.802508 8.064228 8.377822 7.511467 6.139642 36 H 2.909786 4.235109 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286221 9.086847 8.704995 7.418143 6.423312 42 H 11.894917 12.899770 12.734089 11.525451 10.396535 43 H 10.990615 12.148198 12.253386 11.212080 9.951461 44 H 6.708040 7.877720 8.206497 7.445259 6.197439 45 H 5.310721 6.356146 6.568061 5.796466 4.630716 46 H 6.362613 7.338383 7.212624 6.061809 4.842097 47 H 6.749161 7.894674 8.044859 7.085373 5.784784 48 H 7.780643 8.868292 8.852746 7.736775 6.467231 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138017 5.136983 5.711883 6.258398 6.254016 33 H 3.394622 4.308566 4.738316 4.449544 3.558701 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234983 8.256507 9.528799 9.938566 9.113648 37 H 8.326343 9.154237 10.513605 11.135866 10.472988 38 H 10.034455 10.646295 12.028685 12.830235 12.335269 39 H 8.100613 8.172247 9.469103 10.584155 10.535686 40 H 5.845241 6.097177 7.445383 8.444294 8.269837 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237205 4.263610 45 H 3.443739 4.433330 5.668827 6.124739 5.451742 46 H 3.360046 3.611670 4.716549 5.485222 5.324341 47 H 3.995924 4.610998 5.522545 5.912968 5.448130 48 H 2.664143 3.038842 3.795240 4.214885 3.949858 31 32 33 34 35 31 C 0.000000 32 H 5.716704 0.000000 33 H 2.932539 4.152789 0.000000 34 H 4.416178 5.389064 5.246801 0.000000 35 H 2.804369 7.004373 4.399137 3.488492 0.000000 36 H 7.763776 9.349420 8.016263 5.250123 5.199813 37 H 9.098923 9.416161 9.050790 5.696622 6.828911 38 H 10.984142 10.352316 10.832839 7.057467 8.936649 39 H 9.376958 8.350204 9.752557 4.963612 8.038002 40 H 7.066942 7.169704 7.724420 2.690501 5.584987 41 H 3.358331 5.064344 5.007924 3.154418 4.414021 42 H 3.376739 6.941876 5.223323 6.904351 5.947249 43 H 2.129389 6.932660 3.785533 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533781 2.451125 45 H 4.130978 4.682550 3.704984 2.395649 3.255621 46 H 4.353296 7.438525 6.392384 2.552609 3.054035 47 H 4.500946 8.579554 6.691700 3.836885 2.508506 48 H 3.199561 7.594904 5.775298 3.652353 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465972 0.000000 41 H 8.175728 8.844705 10.138045 7.347797 5.422105 42 H 10.993772 12.213866 13.900901 11.566153 9.465810 43 H 9.610530 11.099375 13.062745 11.485293 9.182106 44 H 5.522500 6.719710 8.685218 7.982751 5.776835 45 H 4.826573 5.503566 7.206809 6.318125 4.271890 46 H 5.799914 6.801975 8.358394 6.287464 3.971031 47 H 5.429641 6.936458 8.818264 7.500074 5.133460 48 H 6.718183 8.072324 9.856948 7.990580 5.625224 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246669 4.715722 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371374 6.436877 6.187925 4.651677 4.332074 47 H 4.720075 6.816397 6.074736 4.766617 4.906492 48 H 3.315710 5.103965 4.705257 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632918287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234393418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2840 867. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000153 0.000005773 0.000002268 2 9 0.000002935 0.000004326 0.000002026 3 9 -0.000002809 -0.000002486 -0.000001295 4 8 -0.000001084 -0.000001365 -0.000000652 5 7 0.000004727 -0.000001366 0.000000088 6 7 0.000004552 -0.000003688 -0.000000838 7 7 0.000007594 -0.000003122 -0.000000404 8 7 -0.000001444 0.000001296 0.000000266 9 7 -0.000003604 -0.000007583 -0.000003305 10 6 0.000006335 -0.000004737 -0.000001110 11 6 0.000006583 -0.000001055 0.000000437 12 6 0.000003275 0.000000643 0.000000625 13 6 0.000000188 0.000000815 0.000000309 14 6 -0.000001139 0.000003206 0.000001099 15 6 -0.000004117 0.000003420 0.000000820 16 6 -0.000000937 0.000003249 0.000001135 17 6 -0.000000273 0.000004144 0.000001592 18 6 -0.000001138 0.000001741 0.000000547 19 6 -0.000003471 -0.000005778 -0.000002918 20 6 -0.000001633 -0.000000227 -0.000000294 21 6 -0.000000848 -0.000000018 -0.000000030 22 6 -0.000001241 -0.000001940 -0.000000924 23 6 -0.000002619 -0.000004075 -0.000001795 24 6 -0.000003490 -0.000004287 -0.000001907 25 6 -0.000002910 -0.000002399 -0.000001282 26 6 0.000000122 0.000000852 0.000000341 27 6 -0.000001350 -0.000000864 -0.000000456 28 6 -0.000001376 -0.000000771 -0.000000525 29 6 -0.000000113 0.000001012 0.000000401 30 6 0.000001336 0.000002749 0.000001276 31 6 0.000001505 0.000002599 0.000001180 32 1 0.000006669 -0.000006799 -0.000001828 33 1 0.000006937 0.000000902 0.000001140 34 1 -0.000001350 -0.000001211 -0.000000626 35 1 -0.000000103 0.000004809 0.000001863 36 1 0.000000140 0.000004938 0.000001935 37 1 0.000000171 0.000001635 0.000000642 38 1 -0.000000780 -0.000001678 -0.000000787 39 1 -0.000004520 -0.000005908 -0.000002840 40 1 -0.000003574 -0.000002550 -0.000001435 41 1 -0.000002326 -0.000002322 -0.000001167 42 1 -0.000000212 0.000001028 0.000000370 43 1 0.000002438 0.000004187 0.000001906 44 1 0.000004161 0.000002392 0.000001433 45 1 0.000003173 0.000000075 0.000000386 46 1 -0.000005137 0.000001783 0.000000080 47 1 -0.000005081 0.000005115 0.000001384 48 1 -0.000004316 0.000003537 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007594 RMS 0.000002834 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 0.000000045 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= 3.18D-11 DEPred=-3.57D-12 R=-8.91D+00 Trust test=-8.91D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.23403745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 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0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 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=-2.399012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902622 8.103311 6.707146 2 9 0 -1.697560 11.031059 3.033299 3 9 0 2.321387 9.169071 -0.073985 4 8 0 1.177221 8.315228 4.492740 5 7 0 1.079573 11.286803 4.980646 6 7 0 2.365571 11.070354 5.324619 7 7 0 2.158130 13.025401 4.211688 8 7 0 -0.480595 7.326326 6.511785 9 7 0 3.577259 4.015110 12.028386 10 6 0 2.968200 12.140258 4.843226 11 6 0 0.976823 12.448665 4.315858 12 6 0 0.046908 10.313869 5.240957 13 6 0 0.063457 9.133620 4.239666 14 6 0 -1.258227 8.319405 4.395992 15 6 0 -1.262746 7.089750 3.487175 16 6 0 -1.428023 7.895502 5.824432 17 6 0 -2.170542 7.374889 8.072386 18 6 0 -0.877244 7.027823 7.795494 19 6 0 2.820837 4.525194 11.312914 20 6 0 0.069069 6.385243 8.712451 21 6 0 -0.209534 6.270312 10.078509 22 6 0 0.686241 5.659430 10.933960 23 6 0 1.889850 5.153177 10.432450 24 6 0 2.181539 5.265122 9.070318 25 6 0 1.275829 5.875748 8.223193 26 6 0 0.192921 9.629568 2.812041 27 6 0 1.221440 9.171287 1.995206 28 6 0 1.317946 9.627567 0.693818 29 6 0 0.424517 10.533166 0.153482 30 6 0 -0.603804 11.000343 0.960223 31 6 0 -0.697592 10.542463 2.259102 32 1 0 4.028963 12.289568 4.958879 33 1 0 0.036863 12.824707 3.947733 34 1 0 0.991238 7.853634 5.328415 35 1 0 -2.085160 8.975306 4.125426 36 1 0 -2.727353 7.232305 8.982135 37 1 0 -1.127880 6.671766 10.482422 38 1 0 0.464236 5.577271 11.987849 39 1 0 3.110952 4.872852 8.683906 40 1 0 1.495125 5.957177 7.169192 41 1 0 1.937588 8.464211 2.381902 42 1 0 0.535073 10.864548 -0.868063 43 1 0 -1.328212 11.713654 0.596296 44 1 0 -0.907558 10.831580 5.209640 45 1 0 0.199232 9.921172 6.243409 46 1 0 -0.412442 6.452175 3.721747 47 1 0 -2.178369 6.518442 3.627685 48 1 0 -1.197886 7.387578 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646893 4.215456 4.784678 0.000000 5 N 5.382685 3.401475 5.619269 3.012946 0.000000 6 N 6.202305 4.664839 5.723789 3.113666 1.348688 7 N 7.487689 4.498038 5.767575 4.819429 2.185705 8 N 2.551095 5.225506 7.390479 2.793353 4.523702 9 N 9.328335 12.568168 13.213929 9.002064 10.430081 10 C 7.364625 5.125961 5.781461 4.238078 2.077062 11 C 6.296860 3.287384 5.642190 4.142070 1.342544 12 C 3.966863 2.903668 5.893422 2.414953 1.442483 13 C 3.993447 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752960 3.991113 5.463647 2.909707 5.033106 16 C 1.731130 4.206517 7.104320 2.955819 4.301270 17 C 1.711847 6.243692 9.474169 4.990553 5.951905 18 C 2.538372 6.275135 8.760416 4.097123 5.467303 19 C 8.171536 11.458369 12.307579 7.973745 9.425973 20 C 3.975418 7.547009 9.488102 4.770618 6.242817 21 C 4.688144 8.632144 10.857325 6.107830 7.267405 22 C 6.059575 9.846692 11.669024 6.984528 8.201462 23 C 6.748997 10.107742 11.256056 6.766577 8.246216 24 C 6.283994 9.205380 9.943774 5.591602 7.362091 25 C 4.971910 7.896409 8.987899 4.458371 6.311271 26 C 5.204199 2.363694 3.615463 2.349699 2.869743 27 C 6.352231 3.613441 2.343382 2.640544 3.661747 28 C 7.503110 4.066477 1.344111 4.021672 4.602910 29 C 7.741096 3.611711 2.347469 4.931021 4.929359 30 C 6.834067 2.344118 3.602760 4.781272 4.368022 31 C 5.531430 1.355745 4.055088 3.669419 3.334540 32 H 8.284205 6.171286 6.163038 4.913766 3.115271 33 H 6.208583 2.657364 5.895501 4.683251 2.125865 34 H 4.138283 4.753233 5.717132 0.972631 3.451868 35 H 2.844978 2.359893 6.090177 3.348694 4.011228 36 H 2.442323 7.132997 10.547708 6.047568 6.851536 37 H 4.410413 8.649706 11.382957 6.625009 7.512719 38 H 6.752957 10.705192 12.721552 8.011331 9.059707 39 H 7.106794 9.642337 9.786806 5.758051 7.679805 40 H 4.915237 7.283071 7.966340 3.581181 5.776445 41 H 6.501202 4.497481 2.583701 2.248554 3.931499 42 H 8.765043 4.498112 2.587686 5.970728 5.889158 43 H 7.270202 2.557605 4.499306 5.745326 5.020175 44 H 3.696790 2.323867 6.411452 3.345486 2.051427 45 H 3.625074 3.890305 6.706614 2.569116 2.057794 46 H 4.223725 4.805379 5.409521 2.567572 5.213881 47 H 3.538281 4.576918 6.401250 3.903427 5.931437 48 H 4.648454 3.724785 4.678697 3.272058 5.180199 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850543 6.688255 0.000000 9 N 9.807403 12.012495 7.606788 0.000000 10 C 1.318938 1.355924 6.152416 10.863495 0.000000 11 C 2.201354 1.318696 5.760600 11.720503 2.082982 12 C 2.440382 3.587346 3.289175 9.909941 3.468117 13 C 3.198092 4.419773 2.953782 9.960427 4.223943 14 C 4.643488 5.818235 2.463229 10.008113 5.715035 15 C 5.690878 6.889067 3.133049 10.287436 6.726619 16 C 4.972007 6.463535 1.301552 8.865627 6.189305 17 C 6.463978 8.097572 2.300816 7.744370 7.716404 18 C 5.741353 7.617617 1.376351 6.843713 7.045589 19 C 8.882909 11.095950 6.465031 1.159422 9.993387 20 C 6.221061 8.289314 2.455747 5.377765 7.516387 21 C 7.229872 9.255087 3.729632 4.819518 8.483069 22 C 7.972638 10.080323 4.867820 3.501363 9.181803 23 C 7.831299 10.037020 5.070818 2.586418 9.012302 24 C 6.911212 9.155804 4.228665 3.501533 8.108924 25 C 6.047579 8.245494 2.849232 4.820586 7.316584 26 C 3.620680 4.165662 4.409836 11.310036 4.258105 27 C 4.000061 4.543608 5.167233 11.523921 4.469584 28 C 4.962204 4.962518 6.509931 12.848214 5.123918 29 C 5.549497 5.068105 7.178515 13.908206 5.571963 30 C 5.279208 4.722410 6.658334 13.739687 5.397808 31 C 4.365664 4.258252 5.336285 12.502784 4.761163 32 H 2.094545 2.144705 6.883415 10.892595 1.077444 33 H 3.224353 2.147027 6.088868 12.467572 3.140560 34 H 3.498013 5.418107 1.960794 8.143180 4.745412 35 H 5.063230 5.866534 3.314887 10.914363 6.005715 36 H 7.351593 8.954611 3.340567 7.705720 8.582418 37 H 7.625924 9.512552 4.075952 5.620156 8.859053 38 H 8.842380 10.900119 5.825734 3.483232 10.019396 39 H 7.088684 9.347334 4.861775 3.484065 8.221095 40 H 5.504971 7.690655 2.492032 5.631934 6.768350 41 H 3.954078 4.919472 4.919180 10.748846 4.542422 42 H 6.460835 5.753909 8.246985 14.916035 6.337694 43 H 6.034477 5.190985 7.413509 14.629557 6.056201 44 H 3.283840 3.899640 3.763600 10.633586 4.107115 45 H 2.618744 4.195403 2.695814 8.930767 3.814714 46 H 5.622644 7.074968 2.924568 9.531908 6.711240 47 H 6.651833 7.841351 3.442840 10.486453 7.718130 48 H 5.879573 6.795510 4.132765 11.228109 6.760854 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439413 1.547852 0.000000 14 C 4.696026 2.528879 1.560203 0.000000 15 C 5.866886 3.896907 2.549992 1.529058 0.000000 16 C 5.365666 2.892121 2.503783 1.499654 2.477765 17 C 7.054120 4.644532 4.772173 3.903883 4.682901 18 C 6.703056 4.263545 4.238303 3.656493 4.325975 19 C 10.730357 8.835841 8.880967 8.881363 9.192104 20 C 7.544477 5.242696 5.249706 4.912689 5.438158 21 C 8.531567 6.310152 6.508851 6.131030 6.725059 22 C 9.485642 7.381248 7.567788 7.321300 7.829365 23 C 9.564019 7.548561 7.584867 7.508276 7.869308 24 C 8.698247 6.686590 6.541157 6.558197 6.809100 25 C 7.652445 5.486429 5.286972 5.200035 5.508905 26 C 3.289875 2.527691 1.516852 2.516199 3.004238 27 C 4.023241 3.635921 2.525855 3.555029 3.567905 28 C 4.603708 4.771061 3.793516 4.696174 4.572016 29 C 4.615144 5.106181 4.334281 5.072599 5.081090 30 C 3.981997 4.383988 3.832053 4.406836 4.702385 31 C 3.266116 3.081882 2.546894 3.134103 3.707936 32 H 3.123194 4.454179 5.118839 6.635768 7.563478 33 H 1.077242 2.824329 3.702709 4.709133 5.898374 34 H 4.705293 2.636695 1.919509 2.479203 3.009008 35 H 4.634245 2.753521 2.157468 1.089601 2.153845 36 H 7.918678 5.584709 5.821909 4.936884 5.688583 37 H 8.707976 6.489838 6.815572 6.306848 7.009021 38 H 10.312044 8.254094 8.534787 8.253634 8.805198 39 H 9.001516 7.130703 6.869690 7.025287 7.144920 40 H 7.109821 4.979577 4.552097 4.566366 4.737702 41 H 4.532011 3.894882 2.722456 3.780313 3.654164 42 H 5.438530 6.153185 5.413634 6.115878 6.037330 43 H 4.437181 5.042146 4.676267 5.095441 5.453619 44 H 2.639072 1.086283 2.183298 2.663835 4.134530 45 H 3.272357 1.087347 2.157234 2.846540 4.213211 46 H 6.183923 4.175126 2.772159 2.157894 1.088367 47 H 6.752508 4.686125 3.498494 2.163429 1.088348 48 H 5.818465 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218343 0.000000 21 C 4.714142 3.014991 2.496361 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446752 2.417190 23 C 6.305748 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709099 1.398295 26 C 3.835224 6.191992 5.722686 10.257944 6.734673 27 C 4.828069 7.187817 6.530104 10.533942 7.362838 28 C 6.071539 8.466840 7.874727 11.876788 8.739040 29 C 6.522947 8.911683 8.507782 12.898488 9.517749 30 C 5.829227 8.135198 7.910538 12.682031 9.047040 31 C 4.500167 6.782137 6.560229 11.426214 7.714658 32 H 7.059440 8.501874 7.733254 10.105386 8.039348 33 H 5.474024 7.182333 7.017458 11.440206 8.010635 34 H 2.469941 4.213719 3.203072 7.088030 3.802403 35 H 2.117646 4.259944 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718419 2.721981 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667578 3.396647 39 H 6.157541 5.876081 4.619403 2.667717 3.397234 40 H 3.756365 4.032714 2.677064 4.580232 2.144417 41 H 4.847864 7.102462 6.268451 9.800967 6.920211 42 H 7.580136 9.971445 9.579787 13.920788 10.586198 43 H 6.474693 8.684834 8.601677 13.554869 9.808993 44 H 3.044570 4.662527 4.599579 9.535270 5.743988 45 H 2.631888 3.929954 3.455320 7.854252 4.314615 46 H 2.745156 4.782299 4.140390 8.473085 5.014325 47 H 2.699075 4.526470 4.395796 9.382315 5.560895 48 H 3.427887 5.713595 5.374937 10.150511 6.475016 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015493 9.053780 8.999349 7.884733 6.674161 27 C 8.706500 9.618778 9.369049 8.138619 7.046373 28 C 10.083490 11.000257 10.732576 9.483800 8.412456 29 C 10.820356 11.833871 11.693959 10.504731 9.356095 30 C 10.279677 11.387053 11.407486 10.316226 9.085440 31 C 8.923710 10.050480 10.126346 9.084733 7.825791 32 H 8.966990 9.530693 9.244667 8.346241 7.705361 33 H 8.978152 10.028472 10.214573 9.380183 8.252432 34 H 5.148996 6.027411 5.843898 4.703089 3.517495 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909790 4.235113 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286199 9.086823 8.704973 7.418126 6.423298 42 H 11.894910 12.899762 12.734079 11.525443 10.396528 43 H 10.990623 12.148208 12.253396 11.212090 9.951470 44 H 6.708076 7.877764 8.206552 7.445321 6.197496 45 H 5.310731 6.356169 6.568107 5.796529 4.630774 46 H 6.362599 7.338362 7.212592 6.061769 4.842060 47 H 6.749148 7.894653 8.044823 7.085327 5.784742 48 H 7.780634 8.868277 8.852722 7.736744 6.467204 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138067 5.137044 5.711971 6.258500 6.254109 33 H 3.394563 4.308487 4.738231 4.449469 3.558647 34 H 3.181728 3.591586 4.973235 5.854998 5.614894 35 H 2.709740 3.938255 4.876731 4.949924 4.039022 36 H 7.234979 8.256500 9.528794 9.938565 9.113651 37 H 8.326335 9.154221 10.513591 11.135859 10.472989 38 H 10.034450 10.646278 12.028668 12.830227 12.335272 39 H 8.100621 8.172241 9.469092 10.584150 10.535693 40 H 5.845250 6.097174 7.445375 8.444291 8.269843 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197832 5.176405 5.237195 4.263601 45 H 3.443742 4.433336 5.668834 6.124745 5.451745 46 H 3.360038 3.611659 4.716535 5.485207 5.324327 47 H 3.995922 4.610995 5.522540 5.912961 5.448123 48 H 2.664140 3.038843 3.795236 4.214874 3.949844 31 32 33 34 35 31 C 0.000000 32 H 5.716773 0.000000 33 H 2.932495 4.152789 0.000000 34 H 4.416178 5.389048 5.246778 0.000000 35 H 2.804370 7.004390 4.399141 3.488489 0.000000 36 H 7.763777 9.349348 8.016299 5.250108 5.199815 37 H 9.098925 9.416064 9.050827 5.696601 6.828915 38 H 10.984147 10.352229 10.832887 7.057452 8.936652 39 H 9.376972 8.350225 9.752608 4.963625 8.038001 40 H 7.066954 7.169727 7.724460 2.690522 5.584984 41 H 3.358331 5.064387 5.007844 3.154413 4.414023 42 H 3.376739 6.941989 5.223249 6.904349 5.947251 43 H 2.129389 6.932758 3.785498 6.532424 4.530594 44 H 2.972095 5.153430 2.541042 3.533794 2.451127 45 H 4.130980 4.682538 3.704998 2.395663 3.255604 46 H 4.353285 7.438530 6.392347 2.552604 3.054035 47 H 4.500941 8.579565 6.691685 3.836878 2.508508 48 H 3.199550 7.594940 5.775257 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263489 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304107 4.943526 4.291544 0.000000 40 H 4.768861 4.285824 4.942320 2.465972 0.000000 41 H 8.175717 8.844681 10.138019 7.347783 5.422097 42 H 10.993772 12.213859 13.900892 11.566145 9.465804 43 H 9.610535 11.099382 13.062755 11.485304 9.182114 44 H 5.522513 6.719734 8.685258 7.982819 5.776896 45 H 4.826543 5.503553 7.206823 6.318202 4.271963 46 H 5.799922 6.801971 8.358377 6.287416 3.970984 47 H 5.429651 6.936459 8.818248 7.500017 5.133405 48 H 6.718189 8.072323 9.856936 7.990543 5.625190 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246660 4.715714 0.000000 45 H 4.478377 7.181628 6.118494 1.767061 0.000000 46 H 3.371367 6.436860 6.187911 4.651683 4.332074 47 H 4.720074 6.816389 6.074728 4.766624 4.906482 48 H 3.315716 5.103953 4.705242 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6627282721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228757991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000026 0.000013 -0.000014 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2590 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2726 373. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000077 0.000005793 0.000002237 2 9 0.000002913 0.000004369 0.000002038 3 9 -0.000002798 -0.000002489 -0.000001316 4 8 -0.000001118 -0.000001340 -0.000000645 5 7 0.000004933 -0.000001229 0.000000092 6 7 0.000004848 -0.000003852 -0.000001017 7 7 0.000007435 -0.000003150 -0.000000181 8 7 -0.000001560 0.000001285 0.000000392 9 7 -0.000003703 -0.000007480 -0.000003385 10 6 0.000006292 -0.000004872 -0.000001093 11 6 0.000006441 -0.000000806 0.000000324 12 6 0.000003074 0.000000471 0.000000582 13 6 0.000000379 0.000000732 0.000000349 14 6 -0.000001174 0.000003262 0.000001149 15 6 -0.000004129 0.000003442 0.000000890 16 6 -0.000000863 0.000003124 0.000001154 17 6 -0.000000243 0.000004034 0.000001503 18 6 -0.000001059 0.000001780 0.000000557 19 6 -0.000003111 -0.000006058 -0.000002581 20 6 -0.000001647 -0.000000214 -0.000000285 21 6 -0.000000879 -0.000000017 -0.000000136 22 6 -0.000001449 -0.000001835 -0.000000906 23 6 -0.000002719 -0.000003993 -0.000001892 24 6 -0.000003491 -0.000004233 -0.000002148 25 6 -0.000002930 -0.000002367 -0.000001286 26 6 0.000000149 0.000000896 0.000000384 27 6 -0.000001212 -0.000000930 -0.000000575 28 6 -0.000001467 -0.000000755 -0.000000382 29 6 -0.000000051 0.000001006 0.000000343 30 6 0.000001439 0.000002746 0.000001164 31 6 0.000001390 0.000002705 0.000001222 32 1 0.000006680 -0.000006790 -0.000001870 33 1 0.000006939 0.000000883 0.000001197 34 1 -0.000001332 -0.000001187 -0.000000623 35 1 -0.000000166 0.000004843 0.000001852 36 1 0.000000154 0.000004964 0.000001945 37 1 0.000000181 0.000001612 0.000000660 38 1 -0.000000782 -0.000001700 -0.000000721 39 1 -0.000004466 -0.000005904 -0.000002835 40 1 -0.000003548 -0.000002551 -0.000001383 41 1 -0.000002372 -0.000002301 -0.000001192 42 1 -0.000000227 0.000001032 0.000000397 43 1 0.000002424 0.000004199 0.000001932 44 1 0.000004070 0.000002354 0.000001374 45 1 0.000003205 0.000000106 0.000000427 46 1 -0.000005137 0.000001785 0.000000084 47 1 -0.000005076 0.000005093 0.000001364 48 1 -0.000004318 0.000003536 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007480 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000049 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= 8.32D-11 DEPred=-2.40D-11 R=-3.47D+00 Trust test=-3.47D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.53554634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221169D-03 Quartic linear search produced a step of -0.91078. Iteration 1 RMS(Cart)= 0.00003211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 -0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 0.00000 -0.00000 2.19099 R16 2.03607 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2.64239 R35 2.60987 -0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 -0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 -0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 0.00000 2.62293 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85417 0.00000 -0.00000 0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 0.00000 2.12745 A5 2.23735 -0.00000 -0.00000 0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 -0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 -0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 -0.00000 0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 -0.00000 0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 -0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 -0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 -0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89841 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 -0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 -0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 -0.00000 0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 0.00000 0.00000 0.00434 D116 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 0.00000 3.12270 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.759806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902632 8.103284 6.707134 2 9 0 -1.697540 11.031069 3.033323 3 9 0 2.321380 9.169077 -0.073994 4 8 0 1.177220 8.315198 4.492727 5 7 0 1.079585 11.286790 4.980636 6 7 0 2.365600 11.070328 5.324538 7 7 0 2.158107 13.025413 4.211686 8 7 0 -0.480595 7.326325 6.511787 9 7 0 3.577257 4.015144 12.028412 10 6 0 2.968207 12.140248 4.843153 11 6 0 0.976805 12.448675 4.315893 12 6 0 0.046932 10.313848 5.240964 13 6 0 0.063465 9.133605 4.239665 14 6 0 -1.258227 8.319402 4.395991 15 6 0 -1.262761 7.089752 3.487168 16 6 0 -1.428024 7.895495 5.824429 17 6 0 -2.170553 7.374864 8.072376 18 6 0 -0.877250 7.027813 7.795492 19 6 0 2.820835 4.525220 11.312934 20 6 0 0.069064 6.385241 8.712453 21 6 0 -0.209551 6.270298 10.078508 22 6 0 0.686225 5.659425 10.933964 23 6 0 1.889846 5.153193 10.432464 24 6 0 2.181547 5.265151 9.070336 25 6 0 1.275837 5.875767 8.223206 26 6 0 0.192928 9.629564 2.812043 27 6 0 1.221440 9.171282 1.995200 28 6 0 1.317946 9.627575 0.693817 29 6 0 0.424523 10.533187 0.153493 30 6 0 -0.603790 11.000365 0.960243 31 6 0 -0.697578 10.542473 2.259118 32 1 0 4.028976 12.289553 4.958760 33 1 0 0.036827 12.824731 3.947825 34 1 0 0.991241 7.853611 5.328406 35 1 0 -2.085154 8.975312 4.125430 36 1 0 -2.727369 7.232272 8.982120 37 1 0 -1.127908 6.671735 10.482415 38 1 0 0.464209 5.577256 11.987851 39 1 0 3.110971 4.872897 8.683932 40 1 0 1.495143 5.957207 7.169207 41 1 0 1.937584 8.464196 2.381887 42 1 0 0.535079 10.864578 -0.868049 43 1 0 -1.328194 11.713687 0.596325 44 1 0 -0.907537 10.831555 5.209668 45 1 0 0.199276 9.921146 6.243410 46 1 0 -0.412465 6.452165 3.721737 47 1 0 -2.178391 6.518455 3.627674 48 1 0 -1.197896 7.387584 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626118 5.410559 0.000000 4 O 4.646902 4.215455 4.784679 0.000000 5 N 5.382709 3.401448 5.619257 3.012962 0.000000 6 N 6.202353 4.664796 5.723710 3.113663 1.348688 7 N 7.487702 4.497996 5.767585 4.819465 2.185705 8 N 2.551095 5.225494 7.390488 2.793353 4.523700 9 N 9.328335 12.568146 13.213950 9.002066 10.430069 10 C 7.364662 5.125911 5.781399 4.238094 2.077062 11 C 6.296863 3.287357 5.642230 4.142109 1.342544 12 C 3.966885 2.903665 5.893419 2.414955 1.442483 13 C 3.993456 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066430 5.789326 2.437371 3.822638 15 C 3.752946 3.991113 5.463656 2.909703 5.033106 16 C 1.731130 4.206511 7.104325 2.955821 4.301276 17 C 1.711847 6.243687 9.474176 4.990561 5.951925 18 C 2.538372 6.275124 8.760425 4.097128 5.467311 19 C 8.171536 11.458348 12.307599 7.973746 9.425963 20 C 3.975418 7.546994 9.488115 4.770622 6.242819 21 C 4.688143 8.632131 10.857340 6.107839 7.267418 22 C 6.059574 9.846676 11.669042 6.984536 8.201468 23 C 6.748997 10.107722 11.256075 6.766579 8.246209 24 C 6.283995 9.205360 9.943790 5.591597 7.362071 25 C 4.971911 7.896390 8.987913 4.458365 6.311254 26 C 5.204205 2.363694 3.615463 2.349699 2.869731 27 C 6.352236 3.613440 2.343382 2.640544 3.661737 28 C 7.503113 4.066477 1.344111 4.021673 4.602893 29 C 7.741098 3.611712 2.347469 4.931022 4.929334 30 C 6.834069 2.344119 3.602761 4.781272 4.367992 31 C 5.531433 1.355745 4.055088 3.669419 3.334514 32 H 8.284252 6.171230 6.162943 4.913776 3.115271 33 H 6.208564 2.657361 5.895593 4.683300 2.125866 34 H 4.138294 4.753230 5.717137 0.972631 3.451879 35 H 2.844977 2.359889 6.090177 3.348693 4.011219 36 H 2.442323 7.132993 10.547715 6.047578 6.851561 37 H 4.410411 8.649696 11.382973 6.625024 7.512744 38 H 6.752956 10.705177 12.721571 8.011342 9.059720 39 H 7.106795 9.642315 9.786822 5.758040 7.679775 40 H 4.915240 7.283052 7.966351 3.581165 5.776416 41 H 6.501208 4.497480 2.583701 2.248555 3.931500 42 H 8.765044 4.498112 2.587686 5.970729 5.889131 43 H 7.270203 2.557605 4.499306 5.745326 5.020142 44 H 3.696792 2.323873 6.411460 3.345485 2.051426 45 H 3.625120 3.890309 6.706604 2.569112 2.057796 46 H 4.223709 4.805381 5.409537 2.567570 5.213889 47 H 3.538259 4.576916 6.401257 3.903426 5.931436 48 H 4.648443 3.724789 4.678702 3.272050 5.180192 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850561 6.688259 0.000000 9 N 9.807428 12.012499 7.606789 0.000000 10 C 1.318938 1.355924 6.152433 10.863526 0.000000 11 C 2.201354 1.318697 5.760592 11.720483 2.082982 12 C 2.440383 3.587347 3.289159 9.909910 3.468117 13 C 3.198073 4.419783 2.953777 9.960419 4.223935 14 C 4.643481 5.818234 2.463230 10.008116 5.715029 15 C 5.690862 6.889074 3.133060 10.287460 6.726611 16 C 4.972026 6.463539 1.301552 8.865628 6.189320 17 C 6.464035 8.097588 2.300816 7.744369 7.716451 18 C 5.741394 7.617628 1.376351 6.843714 7.045625 19 C 8.882936 11.095955 6.465033 1.159422 9.993419 20 C 6.221100 8.289324 2.455748 5.377765 7.516423 21 C 7.229933 9.255106 3.729633 4.819518 8.483125 22 C 7.972693 10.080339 4.867821 3.501363 9.181857 23 C 7.831330 10.037026 5.070819 2.586418 9.012336 24 C 6.911219 9.155801 4.228666 3.501533 8.108937 25 C 6.047587 8.245491 2.849233 4.820586 7.316597 26 C 3.620627 4.165660 4.409834 11.310033 4.258066 27 C 3.999996 4.543620 5.167237 11.523930 4.469540 28 C 4.962126 4.962517 6.509936 12.848225 5.123854 29 C 5.549415 5.068080 7.178516 13.908210 5.571884 30 C 5.279133 4.722370 6.658332 13.739681 5.397731 31 C 4.365604 4.258222 5.336280 12.502774 4.761104 32 H 2.094546 2.144705 6.883440 10.892652 1.077444 33 H 3.224353 2.147026 6.088849 12.467531 3.140560 34 H 3.498020 5.418134 1.960796 8.143180 4.745432 35 H 5.063217 5.866517 3.314885 10.914361 6.005698 36 H 7.351660 8.954630 3.340567 7.705719 8.582474 37 H 7.626002 9.512579 4.075953 5.620156 8.859123 38 H 8.842447 10.900141 5.825735 3.483232 10.019460 39 H 7.088670 9.347323 4.861776 3.484065 8.221092 40 H 5.504953 7.690643 2.492033 5.631934 6.768342 41 H 3.954025 4.919502 4.919188 10.748862 4.542397 42 H 6.460749 5.753880 8.246988 14.916041 6.337608 43 H 6.034404 5.190930 7.413505 14.629546 6.056118 44 H 3.283844 3.899634 3.763566 10.633537 4.107116 45 H 2.618760 4.195402 2.695801 8.930725 3.814723 46 H 5.622637 7.074990 2.924581 9.531936 6.711245 47 H 6.651823 7.841352 3.442858 10.486488 7.718123 48 H 5.879540 6.795511 4.132774 11.228131 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866898 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892121 2.503784 1.499654 2.477765 17 C 7.054118 4.644541 4.772178 3.903883 4.682896 18 C 6.703049 4.263537 4.238303 3.656494 4.325981 19 C 10.730338 8.835812 8.880959 8.881366 9.192127 20 C 7.544465 5.242679 5.249702 4.912690 5.438170 21 C 8.531560 6.310144 6.508852 6.131032 6.725066 22 C 9.485632 7.381233 7.567787 7.321302 7.829378 23 C 9.564002 7.548534 7.584861 7.508279 7.869328 24 C 8.698226 6.686555 6.541146 6.558200 6.809125 25 C 7.652426 5.486395 5.286960 5.200039 5.508928 26 C 3.289896 2.527689 1.516851 2.516200 3.004241 27 C 4.023278 3.635919 2.525856 3.555031 3.567911 28 C 4.603740 4.771057 3.793516 4.696176 4.572023 29 C 4.615158 5.106177 4.334281 5.072601 5.081098 30 C 3.981994 4.383984 3.832053 4.406837 4.702391 31 C 3.266113 3.081878 2.546893 3.134102 3.707940 32 H 3.123195 4.454180 5.118826 6.635760 7.563464 33 H 1.077242 2.824330 3.702741 4.709141 5.898400 34 H 4.705317 2.636690 1.919508 2.479207 3.009014 35 H 4.634233 2.753523 2.157469 1.089601 2.153845 36 H 7.918676 5.584721 5.821916 4.936883 5.688575 37 H 8.707975 6.489842 6.815578 6.306849 7.009023 38 H 10.312036 8.254085 8.534788 8.253635 8.805208 39 H 9.001490 7.130659 6.869675 7.025291 7.144951 40 H 7.109798 4.979534 4.552079 4.566371 4.737732 41 H 4.532058 3.894881 2.722456 3.780315 3.654169 42 H 5.438542 6.153180 5.413634 6.115880 6.037339 43 H 4.437163 5.042142 4.676266 5.095442 5.453625 44 H 2.639063 1.086283 2.183297 2.663826 4.134523 45 H 3.272350 1.087347 2.157235 2.846552 4.213219 46 H 6.183949 4.175128 2.772161 2.157894 1.088367 47 H 6.752512 4.686126 3.498495 2.163429 1.088348 48 H 5.818479 4.236237 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191996 5.722687 10.257942 6.734672 27 C 4.828073 7.187823 6.530110 10.533951 7.362845 28 C 6.071542 8.466845 7.874733 11.876799 8.739048 29 C 6.522949 8.911685 8.507785 12.898492 9.517752 30 C 5.829226 8.135197 7.910535 12.682025 9.047036 31 C 4.500165 6.782136 6.560225 11.426205 7.714652 32 H 7.059460 8.501936 7.733304 10.105444 8.039403 33 H 5.474011 7.182304 7.017430 11.440166 8.010602 34 H 2.469947 4.213729 3.203079 7.088030 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667578 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677066 4.580231 2.144417 41 H 4.847869 7.102472 6.268461 9.800983 6.920223 42 H 7.580138 9.971447 9.579790 13.920794 10.586201 43 H 6.474691 8.684831 8.601672 13.554859 9.808986 44 H 3.044551 4.662512 4.599550 9.535223 5.743950 45 H 2.631903 3.929982 3.455320 7.854213 4.314597 46 H 2.745154 4.782291 4.140395 8.473112 5.014339 47 H 2.699077 4.526464 4.395807 9.382349 5.560915 48 H 3.427888 5.713591 5.374942 10.150531 6.475027 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999347 7.884728 6.674156 27 C 8.706510 9.618789 9.369057 8.138624 7.046377 28 C 10.083500 11.000268 10.732586 9.483808 8.412462 29 C 10.820360 11.833875 11.693962 10.504733 9.356097 30 C 10.279675 11.387050 11.407481 10.316220 9.085435 31 C 8.923706 10.050474 10.126337 9.084723 7.825781 32 H 8.967071 9.530774 9.244725 8.346273 7.705389 33 H 8.978116 10.028433 10.214534 9.380148 8.252401 34 H 5.149005 6.027418 5.843899 4.703083 3.517488 35 H 6.802509 8.064229 8.377822 7.511466 6.139642 36 H 2.909788 4.235111 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286215 9.086841 8.704988 7.418137 6.423307 42 H 11.894915 12.899767 12.734085 11.525447 10.396531 43 H 10.990616 12.148200 12.253387 11.212081 9.951462 44 H 6.708045 7.877727 8.206507 7.445271 6.197448 45 H 5.310726 6.356153 6.568072 5.796481 4.630730 46 H 6.362609 7.338377 7.212616 6.061799 4.842088 47 H 6.749161 7.894671 8.044853 7.085365 5.784777 48 H 7.780641 8.868288 8.852740 7.736767 6.467224 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138015 5.136979 5.711878 6.258394 6.254012 33 H 3.394623 4.308566 4.738316 4.449544 3.558701 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938255 4.876731 4.949923 4.039020 36 H 7.234984 8.256507 9.528799 9.938567 9.113650 37 H 8.326341 9.154233 10.513602 11.135864 10.472989 38 H 10.034453 10.646290 12.028680 12.830232 12.335270 39 H 8.100613 8.172243 9.469098 10.584151 10.535686 40 H 5.845241 6.097175 7.445379 8.444292 8.269837 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197839 5.176412 5.237204 4.263610 45 H 3.443739 4.433329 5.668826 6.124739 5.451742 46 H 3.360045 3.611672 4.716550 5.485221 5.324338 47 H 3.995924 4.611000 5.522546 5.912967 5.448126 48 H 2.664142 3.038845 3.795241 4.214883 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716701 0.000000 33 H 2.932539 4.152789 0.000000 34 H 4.416178 5.389068 5.246803 0.000000 35 H 2.804368 7.004371 4.399133 3.488492 0.000000 36 H 7.763778 9.349422 8.016265 5.250119 5.199814 37 H 9.098924 9.416161 9.050792 5.696615 6.828912 38 H 10.984143 10.352324 10.832847 7.057462 8.936650 39 H 9.376960 8.350234 9.752575 4.963613 8.038001 40 H 7.066942 7.169727 7.724434 2.690504 5.584986 41 H 3.358331 5.064341 5.007924 3.154418 4.414024 42 H 3.376739 6.941871 5.223323 6.904351 5.947250 43 H 2.129389 6.932657 3.785533 6.532424 4.530592 44 H 2.972103 5.153432 2.541027 3.533781 2.451121 45 H 4.130979 4.682550 3.704984 2.395651 3.255620 46 H 4.353293 7.438529 6.392384 2.552612 3.054035 47 H 4.500942 8.579555 6.691697 3.836887 2.508506 48 H 3.199557 7.594904 5.775294 3.652355 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291544 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175726 8.844699 10.138038 7.347791 5.422101 42 H 10.993773 12.213865 13.900898 11.566149 9.465807 43 H 9.610532 11.099377 13.062747 11.485293 9.182106 44 H 5.522502 6.719712 8.685224 7.982764 5.776845 45 H 4.826575 5.503567 7.206814 6.318143 4.271907 46 H 5.799912 6.801973 8.358389 6.287453 3.971020 47 H 5.429641 6.936460 8.818263 7.500063 5.133450 48 H 6.718183 8.072324 9.856945 7.990570 5.625215 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246669 4.715723 0.000000 45 H 4.478368 7.181621 6.118492 1.767061 0.000000 46 H 3.371379 6.436875 6.187921 4.651676 4.332077 47 H 4.720080 6.816395 6.074731 4.766614 4.906494 48 H 3.315715 5.103963 4.705252 4.427656 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632327780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233802894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000002 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000026 -0.000011 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3462 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1212 314. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 2 cycles NFock= 2 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 -0.000000026 0.000005897 0.000002258 2 9 0.000002908 0.000004360 0.000002043 3 9 -0.000002823 -0.000002486 -0.000001277 4 8 -0.000001052 -0.000001275 -0.000000648 5 7 0.000004998 -0.000001469 0.000000249 6 7 0.000004463 -0.000003617 -0.000000888 7 7 0.000007777 -0.000002985 -0.000000322 8 7 -0.000001665 0.000001260 0.000000416 9 7 -0.000003644 -0.000007550 -0.000003337 10 6 0.000006266 -0.000004880 -0.000001082 11 6 0.000006380 -0.000001154 0.000000304 12 6 0.000003251 0.000000686 0.000000577 13 6 0.000000172 0.000000824 0.000000364 14 6 -0.000001105 0.000003246 0.000001121 15 6 -0.000004082 0.000003412 0.000000850 16 6 -0.000000680 0.000003059 0.000001303 17 6 -0.000000200 0.000004028 0.000001600 18 6 -0.000000947 0.000001824 0.000000261 19 6 -0.000003301 -0.000005904 -0.000002762 20 6 -0.000001667 -0.000000210 -0.000000312 21 6 -0.000000856 0.000000009 -0.000000086 22 6 -0.000001341 -0.000001904 -0.000000887 23 6 -0.000002651 -0.000004043 -0.000001831 24 6 -0.000003505 -0.000004250 -0.000002055 25 6 -0.000002946 -0.000002402 -0.000001293 26 6 0.000000114 0.000000827 0.000000410 27 6 -0.000001246 -0.000000908 -0.000000556 28 6 -0.000001449 -0.000000710 -0.000000544 29 6 -0.000000063 0.000000973 0.000000423 30 6 0.000001400 0.000002738 0.000001191 31 6 0.000001417 0.000002680 0.000001133 32 1 0.000006680 -0.000006799 -0.000001863 33 1 0.000006872 0.000000952 0.000001133 34 1 -0.000001390 -0.000001245 -0.000000645 35 1 -0.000000151 0.000004806 0.000001837 36 1 0.000000110 0.000004954 0.000001964 37 1 0.000000165 0.000001633 0.000000658 38 1 -0.000000784 -0.000001684 -0.000000755 39 1 -0.000004496 -0.000005906 -0.000002833 40 1 -0.000003569 -0.000002550 -0.000001375 41 1 -0.000002347 -0.000002325 -0.000001170 42 1 -0.000000221 0.000001022 0.000000396 43 1 0.000002436 0.000004187 0.000001919 44 1 0.000004177 0.000002409 0.000001450 45 1 0.000003164 0.000000023 0.000000344 46 1 -0.000005136 0.000001793 0.000000083 47 1 -0.000005083 0.000005108 0.000001388 48 1 -0.000004322 0.000003545 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007777 RMS 0.000002835 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 0.000000042 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= -8.09D-11 DEPred=-2.76D-11 R= 2.93D+00 Trust test= 2.93D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.60376952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221180D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 -0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.009496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902623 8.103308 6.707145 2 9 0 -1.697560 11.031060 3.033300 3 9 0 2.321386 9.169071 -0.073986 4 8 0 1.177220 8.315227 4.492739 5 7 0 1.079574 11.286801 4.980647 6 7 0 2.365572 11.070350 5.324616 7 7 0 2.158132 13.025399 4.211690 8 7 0 -0.480595 7.326326 6.511785 9 7 0 3.577260 4.015115 12.028388 10 6 0 2.968202 12.140254 4.843224 11 6 0 0.976825 12.448664 4.315861 12 6 0 0.046909 10.313868 5.240958 13 6 0 0.063457 9.133620 4.239666 14 6 0 -1.258227 8.319405 4.395992 15 6 0 -1.262747 7.089751 3.487175 16 6 0 -1.428023 7.895502 5.824431 17 6 0 -2.170543 7.374886 8.072385 18 6 0 -0.877244 7.027822 7.795493 19 6 0 2.820838 4.525198 11.312915 20 6 0 0.069069 6.385243 8.712450 21 6 0 -0.209535 6.270311 10.078508 22 6 0 0.686240 5.659430 10.933960 23 6 0 1.889850 5.153179 10.432451 24 6 0 2.181540 5.265126 9.070319 25 6 0 1.275831 5.875750 8.223194 26 6 0 0.192920 9.629568 2.812041 27 6 0 1.221439 9.171287 1.995205 28 6 0 1.317945 9.627568 0.693818 29 6 0 0.424517 10.533167 0.153482 30 6 0 -0.603804 11.000344 0.960224 31 6 0 -0.697592 10.542464 2.259103 32 1 0 4.028965 12.289562 4.958875 33 1 0 0.036864 12.824709 3.947738 34 1 0 0.991237 7.853633 5.328414 35 1 0 -2.085161 8.975306 4.125426 36 1 0 -2.727354 7.232301 8.982133 37 1 0 -1.127882 6.671763 10.482421 38 1 0 0.464234 5.577270 11.987849 39 1 0 3.110955 4.872858 8.683909 40 1 0 1.495128 5.957181 7.169193 41 1 0 1.937588 8.464211 2.381901 42 1 0 0.535073 10.864549 -0.868063 43 1 0 -1.328212 11.713656 0.596296 44 1 0 -0.907557 10.831580 5.209641 45 1 0 0.199232 9.921171 6.243409 46 1 0 -0.412444 6.452175 3.721746 47 1 0 -2.178371 6.518443 3.627684 48 1 0 -1.197887 7.387579 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646894 4.215456 4.784678 0.000000 5 N 5.382687 3.401475 5.619269 3.012945 0.000000 6 N 6.202307 4.664839 5.723785 3.113664 1.348688 7 N 7.487691 4.498039 5.767576 4.819429 2.185705 8 N 2.551095 5.225506 7.390479 2.793353 4.523701 9 N 9.328335 12.568167 13.213930 9.002064 10.430078 10 C 7.364627 5.125961 5.781458 4.238076 2.077062 11 C 6.296863 3.287385 5.642192 4.142071 1.342544 12 C 3.966866 2.903668 5.893422 2.414953 1.442483 13 C 3.993448 2.856008 4.868993 1.405091 2.493539 14 C 2.844673 3.066434 5.789323 2.437372 3.822640 15 C 3.752959 3.991113 5.463648 2.909706 5.033106 16 C 1.731130 4.206518 7.104321 2.955819 4.301271 17 C 1.711847 6.243693 9.474169 4.990553 5.951906 18 C 2.538372 6.275135 8.760416 4.097123 5.467303 19 C 8.171536 11.458368 12.307580 7.973745 9.425970 20 C 3.975418 7.547009 9.488103 4.770618 6.242816 21 C 4.688144 8.632144 10.857325 6.107830 7.267405 22 C 6.059574 9.846692 11.669025 6.984528 8.201460 23 C 6.748997 10.107741 11.256057 6.766577 8.246213 24 C 6.283994 9.205380 9.943775 5.591602 7.362087 25 C 4.971910 7.896409 8.987900 4.458370 6.311268 26 C 5.204200 2.363694 3.615463 2.349699 2.869743 27 C 6.352232 3.613441 2.343382 2.640544 3.661746 28 C 7.503111 4.066477 1.344111 4.021672 4.602910 29 C 7.741097 3.611711 2.347469 4.931022 4.929359 30 C 6.834069 2.344118 3.602760 4.781272 4.368022 31 C 5.531431 1.355745 4.055088 3.669419 3.334540 32 H 8.284208 6.171285 6.163033 4.913764 3.115271 33 H 6.208586 2.657367 5.895505 4.683253 2.125866 34 H 4.138283 4.753233 5.717132 0.972631 3.451867 35 H 2.844978 2.359894 6.090177 3.348694 4.011228 36 H 2.442323 7.132998 10.547708 6.047568 6.851538 37 H 4.410412 8.649706 11.382958 6.625010 7.512720 38 H 6.752957 10.705192 12.721553 8.011331 9.059706 39 H 7.106794 9.642336 9.786807 5.758050 7.679800 40 H 4.915238 7.283070 7.966340 3.581180 5.776441 41 H 6.501202 4.497481 2.583700 2.248554 3.931499 42 H 8.765044 4.498112 2.587686 5.970729 5.889158 43 H 7.270204 2.557605 4.499306 5.745327 5.020176 44 H 3.696793 2.323867 6.411452 3.345486 2.051427 45 H 3.625077 3.890305 6.706614 2.569116 2.057794 46 H 4.223724 4.805379 5.409522 2.567571 5.213881 47 H 3.538279 4.576918 6.401250 3.903427 5.931437 48 H 4.648454 3.724785 4.678697 3.272057 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850542 6.688255 0.000000 9 N 9.807400 12.012490 7.606788 0.000000 10 C 1.318937 1.355924 6.152414 10.863491 0.000000 11 C 2.201353 1.318697 5.760599 11.720499 2.082982 12 C 2.440382 3.587346 3.289175 9.909939 3.468117 13 C 3.198090 4.419773 2.953782 9.960427 4.223941 14 C 4.643487 5.818235 2.463229 10.008113 5.715034 15 C 5.690876 6.889068 3.133049 10.287438 6.726618 16 C 4.972006 6.463536 1.301552 8.865627 6.189305 17 C 6.463980 8.097573 2.300816 7.744369 7.716406 18 C 5.741352 7.617617 1.376351 6.843713 7.045589 19 C 8.882906 11.095945 6.465032 1.159422 9.993383 20 C 6.221059 8.289312 2.455747 5.377765 7.516385 21 C 7.229872 9.255086 3.729632 4.819518 8.483069 22 C 7.972637 10.080321 4.867820 3.501363 9.181802 23 C 7.831296 10.037016 5.070818 2.586418 9.012298 24 C 6.911207 9.155799 4.228665 3.501533 8.108918 25 C 6.047575 8.245489 2.849232 4.820586 7.316579 26 C 3.620677 4.165662 4.409836 11.310036 4.258103 27 C 4.000057 4.543608 5.167233 11.523922 4.469581 28 C 4.962201 4.962519 6.509931 12.848215 5.123916 29 C 5.549495 5.068106 7.178515 13.908206 5.571961 30 C 5.279206 4.722411 6.658335 13.739687 5.397806 31 C 4.365663 4.258253 5.336285 12.502783 4.761162 32 H 2.094545 2.144705 6.883413 10.892591 1.077444 33 H 3.224353 2.147027 6.088868 12.467568 3.140560 34 H 3.498011 5.418106 1.960793 8.143181 4.745410 35 H 5.063229 5.866534 3.314887 10.914363 6.005715 36 H 7.351595 8.954613 3.340567 7.705719 8.582420 37 H 7.625926 9.512552 4.075952 5.620156 8.859055 38 H 8.842380 10.900118 5.825734 3.483232 10.019396 39 H 7.088678 9.347328 4.861775 3.484065 8.221088 40 H 5.504964 7.690650 2.492032 5.631934 6.768343 41 H 3.954075 4.919472 4.919180 10.748847 4.542420 42 H 6.460833 5.753910 8.246985 14.916036 6.337692 43 H 6.034476 5.190986 7.413510 14.629557 6.056200 44 H 3.283840 3.899640 3.763600 10.633584 4.107115 45 H 2.618745 4.195403 2.695813 8.930765 3.814715 46 H 5.622642 7.074968 2.924569 9.531910 6.711239 47 H 6.651831 7.841351 3.442841 10.486457 7.718129 48 H 5.879570 6.795510 4.132766 11.228111 6.760852 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439414 1.547852 0.000000 14 C 4.696026 2.528879 1.560203 0.000000 15 C 5.866886 3.896907 2.549992 1.529058 0.000000 16 C 5.365666 2.892121 2.503783 1.499654 2.477765 17 C 7.054121 4.644534 4.772173 3.903883 4.682900 18 C 6.703055 4.263544 4.238303 3.656493 4.325975 19 C 10.730353 8.835839 8.880966 8.881363 9.192106 20 C 7.544475 5.242695 5.249705 4.912689 5.438159 21 C 8.531566 6.310152 6.508851 6.131030 6.725059 22 C 9.485640 7.381247 7.567788 7.321301 7.829366 23 C 9.564016 7.548559 7.584867 7.508276 7.869310 24 C 8.698243 6.686588 6.541157 6.558198 6.809102 25 C 7.652441 5.486426 5.286971 5.200036 5.508907 26 C 3.289876 2.527691 1.516852 2.516199 3.004238 27 C 4.023243 3.635921 2.525856 3.555029 3.567905 28 C 4.603710 4.771061 3.793516 4.696174 4.572016 29 C 4.615146 5.106181 4.334281 5.072599 5.081090 30 C 3.981999 4.383989 3.832054 4.406836 4.702385 31 C 3.266118 3.081882 2.546894 3.134103 3.707936 32 H 3.123194 4.454179 5.118837 6.635766 7.563475 33 H 1.077242 2.824330 3.702711 4.709135 5.898377 34 H 4.705293 2.636695 1.919509 2.479203 3.009008 35 H 4.634246 2.753521 2.157468 1.089601 2.153845 36 H 7.918680 5.584710 5.821910 4.936883 5.688582 37 H 8.707976 6.489839 6.815572 6.306848 7.009021 38 H 10.312042 8.254094 8.534787 8.253634 8.805199 39 H 9.001511 7.130700 6.869689 7.025288 7.144924 40 H 7.109817 4.979573 4.552095 4.566367 4.737705 41 H 4.532012 3.894882 2.722456 3.780313 3.654164 42 H 5.438532 6.153185 5.413634 6.115878 6.037330 43 H 4.437183 5.042147 4.676267 5.095442 5.453619 44 H 2.639071 1.086283 2.183298 2.663835 4.134530 45 H 3.272357 1.087347 2.157234 2.846540 4.213211 46 H 6.183924 4.175126 2.772159 2.157894 1.088367 47 H 6.752508 4.686125 3.498494 2.163429 1.088348 48 H 5.818466 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586477 2.530798 1.466024 4.218343 0.000000 21 C 4.714142 3.014990 2.496361 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446752 2.417190 23 C 6.305748 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709099 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828070 7.187817 6.530104 10.533943 7.362838 28 C 6.071539 8.466840 7.874727 11.876788 8.739041 29 C 6.522948 8.911683 8.507782 12.898488 9.517749 30 C 5.829228 8.135199 7.910538 12.682031 9.047040 31 C 4.500168 6.782138 6.560229 11.426214 7.714658 32 H 7.059439 8.501876 7.733253 10.105382 8.039346 33 H 5.474026 7.182335 7.017458 11.440202 8.010633 34 H 2.469941 4.213719 3.203071 7.088030 3.802402 35 H 2.117646 4.259944 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718418 2.721981 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619403 2.667717 3.397233 40 H 3.756366 4.032714 2.677065 4.580231 2.144417 41 H 4.847864 7.102463 6.268451 9.800968 6.920211 42 H 7.580137 9.971445 9.579787 13.920788 10.586198 43 H 6.474694 8.684835 8.601677 13.554869 9.808993 44 H 3.044571 4.662529 4.599579 9.535269 5.743987 45 H 2.631888 3.929956 3.455319 7.854250 4.314614 46 H 2.745155 4.782297 4.140390 8.473087 5.014326 47 H 2.699076 4.526469 4.395797 9.382319 5.560897 48 H 3.427887 5.713595 5.374937 10.150512 6.475017 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015493 9.053780 8.999349 7.884733 6.674161 27 C 8.706500 9.618779 9.369049 8.138620 7.046373 28 C 10.083491 11.000258 10.732577 9.483800 8.412456 29 C 10.820356 11.833871 11.693959 10.504731 9.356095 30 C 10.279678 11.387053 11.407486 10.316226 9.085440 31 C 8.923710 10.050480 10.126345 9.084733 7.825791 32 H 8.966990 9.530692 9.244663 8.346235 7.705356 33 H 8.978151 10.028470 10.214569 9.380179 8.252429 34 H 5.148996 6.027411 5.843898 4.703089 3.517494 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286199 9.086824 8.704974 7.418126 6.423298 42 H 11.894911 12.899762 12.734080 11.525443 10.396528 43 H 10.990623 12.148208 12.253396 11.212090 9.951470 44 H 6.708076 7.877763 8.206551 7.445319 6.197494 45 H 5.310730 6.356168 6.568105 5.796526 4.630771 46 H 6.362600 7.338363 7.212594 6.061772 4.842063 47 H 6.749149 7.894654 8.044826 7.085331 5.784745 48 H 7.780635 8.868278 8.852723 7.736747 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138065 5.137040 5.711966 6.258497 6.254106 33 H 3.394567 4.308490 4.738235 4.449474 3.558652 34 H 3.181728 3.591586 4.973235 5.854998 5.614894 35 H 2.709740 3.938255 4.876731 4.949924 4.039023 36 H 7.234980 8.256501 9.528794 9.938566 9.113652 37 H 8.326336 9.154221 10.513592 11.135860 10.472990 38 H 10.034450 10.646279 12.028669 12.830227 12.335273 39 H 8.100621 8.172241 9.469092 10.584150 10.535693 40 H 5.845250 6.097174 7.445375 8.444291 8.269843 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197832 5.176404 5.237195 4.263601 45 H 3.443742 4.433336 5.668834 6.124745 5.451745 46 H 3.360038 3.611660 4.716536 5.485208 5.324327 47 H 3.995922 4.610996 5.522540 5.912961 5.448123 48 H 2.664140 3.038842 3.795236 4.214874 3.949844 31 32 33 34 35 31 C 0.000000 32 H 5.716771 0.000000 33 H 2.932499 4.152789 0.000000 34 H 4.416178 5.389046 5.246779 0.000000 35 H 2.804371 7.004389 4.399143 3.488489 0.000000 36 H 7.763779 9.349350 8.016300 5.250108 5.199816 37 H 9.098926 9.416066 9.050827 5.696602 6.828915 38 H 10.984148 10.352229 10.832885 7.057452 8.936652 39 H 9.376972 8.350216 9.752604 4.963624 8.038001 40 H 7.066953 7.169720 7.724457 2.690521 5.584985 41 H 3.358331 5.064383 5.007847 3.154414 4.414023 42 H 3.376739 6.941985 5.223253 6.904349 5.947252 43 H 2.129389 6.932757 3.785503 6.532424 4.530595 44 H 2.972095 5.153430 2.541041 3.533793 2.451127 45 H 4.130980 4.682538 3.704997 2.395662 3.255604 46 H 4.353286 7.438527 6.392349 2.552604 3.054035 47 H 4.500941 8.579563 6.691687 3.836878 2.508508 48 H 3.199551 7.594936 5.775260 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263488 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291544 0.000000 40 H 4.768861 4.285824 4.942320 2.465972 0.000000 41 H 8.175717 8.844682 10.138020 7.347783 5.422097 42 H 10.993772 12.213860 13.900893 11.566144 9.465804 43 H 9.610536 11.099382 13.062755 11.485304 9.182114 44 H 5.522515 6.719735 8.685257 7.982816 5.776894 45 H 4.826545 5.503554 7.206822 6.318198 4.271959 46 H 5.799920 6.801970 8.358378 6.287419 3.970987 47 H 5.429650 6.936458 8.818250 7.500022 5.133410 48 H 6.718189 8.072322 9.856937 7.990546 5.625193 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246659 4.715714 0.000000 45 H 4.478377 7.181629 6.118494 1.767061 0.000000 46 H 3.371368 6.436861 6.187911 4.651683 4.332073 47 H 4.720074 6.816389 6.074728 4.766624 4.906482 48 H 3.315716 5.103953 4.705242 4.427657 4.777048 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6627328667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228803947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000023 0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1847. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000277 0.000005712 0.000002257 2 9 0.000002964 0.000004348 0.000002016 3 9 -0.000002767 -0.000002500 -0.000001351 4 8 -0.000001102 -0.000001349 -0.000000644 5 7 0.000004774 -0.000000952 -0.000000093 6 7 0.000004973 -0.000003997 -0.000000911 7 7 0.000007121 -0.000003331 -0.000000219 8 7 -0.000001375 0.000001302 0.000000264 9 7 -0.000003705 -0.000007480 -0.000003388 10 6 0.000006403 -0.000004738 -0.000001133 11 6 0.000006569 -0.000000703 0.000000364 12 6 0.000003013 0.000000431 0.000000559 13 6 0.000000378 0.000000719 0.000000246 14 6 -0.000001199 0.000003239 0.000001164 15 6 -0.000004126 0.000003452 0.000000870 16 6 -0.000001134 0.000003305 0.000000895 17 6 -0.000000313 0.000004109 0.000001509 18 6 -0.000001227 0.000001695 0.000000896 19 6 -0.000003120 -0.000006047 -0.000002591 20 6 -0.000001635 -0.000000243 -0.000000236 21 6 -0.000000863 -0.000000024 -0.000000128 22 6 -0.000001451 -0.000001828 -0.000000939 23 6 -0.000002743 -0.000003982 -0.000001896 24 6 -0.000003461 -0.000004254 -0.000002103 25 6 -0.000002936 -0.000002364 -0.000001261 26 6 0.000000141 0.000000941 0.000000270 27 6 -0.000001345 -0.000000882 -0.000000444 28 6 -0.000001388 -0.000000851 -0.000000304 29 6 -0.000000094 0.000001058 0.000000287 30 6 0.000001362 0.000002770 0.000001268 31 6 0.000001471 0.000002591 0.000001306 32 1 0.000006693 -0.000006792 -0.000001842 33 1 0.000007081 0.000000806 0.000001264 34 1 -0.000001299 -0.000001190 -0.000000633 35 1 -0.000000149 0.000004818 0.000001882 36 1 0.000000186 0.000004953 0.000001904 37 1 0.000000202 0.000001607 0.000000650 38 1 -0.000000776 -0.000001701 -0.000000730 39 1 -0.000004465 -0.000005909 -0.000002837 40 1 -0.000003537 -0.000002547 -0.000001446 41 1 -0.000002368 -0.000002295 -0.000001203 42 1 -0.000000218 0.000001046 0.000000355 43 1 0.000002424 0.000004206 0.000001921 44 1 0.000004083 0.000002366 0.000001389 45 1 0.000003216 0.000000085 0.000000485 46 1 -0.000005140 0.000001781 0.000000074 47 1 -0.000005073 0.000005094 0.000001366 48 1 -0.000004322 0.000003527 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007480 RMS 0.000002834 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 0.000000066 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= 6.91D-11 DEPred=-2.01D-11 R=-3.44D+00 Trust test=-3.44D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.17392230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 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 0.000255 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.167673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103275 6.707127 2 9 0 -1.697535 11.031075 3.033334 3 9 0 2.321369 9.169084 -0.074005 4 8 0 1.177220 8.315187 4.492717 5 7 0 1.079593 11.286778 4.980638 6 7 0 2.365611 11.070310 5.324524 7 7 0 2.158109 13.025408 4.211696 8 7 0 -0.480596 7.326320 6.511783 9 7 0 3.577258 4.015170 12.028427 10 6 0 2.968215 12.140234 4.843144 11 6 0 0.976807 12.448671 4.315909 12 6 0 0.046940 10.313836 5.240966 13 6 0 0.063467 9.133598 4.239661 14 6 0 -1.258227 8.319398 4.395986 15 6 0 -1.262763 7.089749 3.487161 16 6 0 -1.428025 7.895488 5.824423 17 6 0 -2.170557 7.374857 8.072370 18 6 0 -0.877252 7.027808 7.795488 19 6 0 2.820835 4.525240 11.312946 20 6 0 0.069062 6.385241 8.712453 21 6 0 -0.209558 6.270296 10.078506 22 6 0 0.686219 5.659430 10.933967 23 6 0 1.889846 5.153206 10.432472 24 6 0 2.181551 5.265166 9.070344 25 6 0 1.275840 5.875775 8.223210 26 6 0 0.192927 9.629564 2.812042 27 6 0 1.221435 9.171282 1.995193 28 6 0 1.317938 9.627582 0.693812 29 6 0 0.424519 10.533200 0.153496 30 6 0 -0.603791 11.000378 0.960251 31 6 0 -0.697577 10.542480 2.259124 32 1 0 4.028985 12.289536 4.958741 33 1 0 0.036827 12.824733 3.947855 34 1 0 0.991243 7.853598 5.328395 35 1 0 -2.085153 8.975309 4.125427 36 1 0 -2.727373 7.232265 8.982114 37 1 0 -1.127918 6.671727 10.482409 38 1 0 0.464200 5.577260 11.987853 39 1 0 3.110980 4.872918 8.683944 40 1 0 1.495151 5.957216 7.169212 41 1 0 1.937577 8.464191 2.381874 42 1 0 0.535073 10.864597 -0.868045 43 1 0 -1.328192 11.713705 0.596339 44 1 0 -0.907529 10.831545 5.209678 45 1 0 0.199289 9.921128 6.243410 46 1 0 -0.412469 6.452160 3.721729 47 1 0 -2.178395 6.518453 3.627667 48 1 0 -1.197898 7.387583 2.442192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849848 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646905 4.215455 4.784680 0.000000 5 N 5.382712 3.401442 5.619256 3.012964 0.000000 6 N 6.202362 4.664787 5.723698 3.113659 1.348688 7 N 7.487703 4.497987 5.767592 4.819471 2.185704 8 N 2.551095 5.225491 7.390493 2.793357 4.523696 9 N 9.328335 12.568136 13.213967 9.002069 10.430050 10 C 7.364668 5.125901 5.781392 4.238095 2.077062 11 C 6.296861 3.287351 5.642240 4.142115 1.342544 12 C 3.966887 2.903663 5.893419 2.414955 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066432 5.789326 2.437371 3.822638 15 C 3.752944 3.991120 5.463656 2.909701 5.033106 16 C 1.731130 4.206509 7.104327 2.955824 4.301276 17 C 1.711847 6.243682 9.474179 4.990566 5.951925 18 C 2.538372 6.275119 8.760431 4.097133 5.467307 19 C 8.171536 11.458338 12.307615 7.973750 9.425946 20 C 3.975418 7.546987 9.488124 4.770626 6.242810 21 C 4.688142 8.632122 10.857350 6.107846 7.267411 22 C 6.059572 9.846666 11.669054 6.984542 8.201458 23 C 6.748997 10.107714 11.256089 6.766583 8.246194 24 C 6.283996 9.205352 9.943804 5.591600 7.362054 25 C 4.971912 7.896384 8.987924 4.458367 6.311239 26 C 5.204204 2.363694 3.615463 2.349700 2.869729 27 C 6.352236 3.613440 2.343382 2.640545 3.661737 28 C 7.503112 4.066477 1.344111 4.021673 4.602892 29 C 7.741096 3.611712 2.347469 4.931022 4.929331 30 C 6.834066 2.344119 3.602761 4.781272 4.367987 31 C 5.531431 1.355745 4.055088 3.669419 3.334509 32 H 8.284260 6.171218 6.162929 4.913775 3.115271 33 H 6.208557 2.657361 5.895613 4.683308 2.125866 34 H 4.138299 4.753229 5.717138 0.972631 3.451879 35 H 2.844976 2.359891 6.090174 3.348693 4.011220 36 H 2.442323 7.132987 10.547717 6.047582 6.851560 37 H 4.410409 8.649687 11.382981 6.625031 7.512742 38 H 6.752954 10.705166 12.721583 8.011349 9.059711 39 H 7.106797 9.642307 9.786837 5.758040 7.679753 40 H 4.915242 7.283047 7.966362 3.581164 5.776399 41 H 6.501209 4.497480 2.583701 2.248556 3.931502 42 H 8.765042 4.498112 2.587686 5.970730 5.889128 43 H 7.270199 2.557605 4.499306 5.745326 5.020136 44 H 3.696790 2.323874 6.411462 3.345484 2.051426 45 H 3.625127 3.890309 6.706602 2.569109 2.057797 46 H 4.223707 4.805387 5.409541 2.567568 5.213888 47 H 3.538256 4.576922 6.401257 3.903424 5.931436 48 H 4.648441 3.724798 4.678700 3.272047 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850561 6.688256 0.000000 9 N 9.807416 12.012479 7.606790 0.000000 10 C 1.318938 1.355924 6.152432 10.863512 0.000000 11 C 2.201354 1.318696 5.760587 11.720461 2.082982 12 C 2.440383 3.587346 3.289152 9.909892 3.468117 13 C 3.198069 4.419784 2.953777 9.960417 4.223934 14 C 4.643479 5.818234 2.463231 10.008118 5.715028 15 C 5.690858 6.889076 3.133063 10.287471 6.726609 16 C 4.972029 6.463539 1.301552 8.865629 6.189322 17 C 6.464043 8.097585 2.300816 7.744369 7.716456 18 C 5.741397 7.617623 1.376351 6.843714 7.045626 19 C 8.882926 11.095937 6.465034 1.159422 9.993407 20 C 6.221099 8.289315 2.455748 5.377766 7.516421 21 C 7.229936 9.255099 3.729633 4.819518 8.483126 22 C 7.972693 10.080328 4.867822 3.501363 9.181855 23 C 7.831322 10.037011 5.070820 2.586418 9.012326 24 C 6.911205 9.155784 4.228667 3.501534 8.108923 25 C 6.047576 8.245477 2.849234 4.820586 7.316586 26 C 3.620618 4.165661 4.409836 11.310034 4.258059 27 C 3.999986 4.543625 5.167241 11.523939 4.469535 28 C 4.962113 4.962521 6.509940 12.848236 5.123845 29 C 5.549401 5.068079 7.178519 13.908216 5.571871 30 C 5.279120 4.722365 6.658332 13.739680 5.397717 31 C 4.365593 4.258217 5.336279 12.502771 4.761093 32 H 2.094546 2.144705 6.883442 10.892642 1.077444 33 H 3.224353 2.147026 6.088842 12.467505 3.140560 34 H 3.498019 5.418137 1.960801 8.143183 4.745433 35 H 5.063216 5.866517 3.314885 10.914361 6.005697 36 H 7.351669 8.954626 3.340567 7.705718 8.582479 37 H 7.626012 9.512575 4.075953 5.620156 8.859130 38 H 8.842450 10.900131 5.825735 3.483232 10.019460 39 H 7.088649 9.347302 4.861777 3.484066 8.221071 40 H 5.504935 7.690628 2.492035 5.631934 6.768325 41 H 3.954018 4.919511 4.919193 10.748876 4.542396 42 H 6.460735 5.753878 8.246990 14.916049 6.337595 43 H 6.034390 5.190922 7.413504 14.629543 6.056104 44 H 3.283845 3.899633 3.763556 10.633514 4.107116 45 H 2.618763 4.195401 2.695793 8.930702 3.814725 46 H 5.622631 7.074993 2.924585 9.531950 6.711243 47 H 6.651820 7.841353 3.442862 10.486503 7.718122 48 H 5.879533 6.795514 4.132777 11.228142 6.760826 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439435 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866902 3.896908 2.549992 1.529058 0.000000 16 C 5.365660 2.892119 2.503785 1.499654 2.477765 17 C 7.054112 4.644539 4.772179 3.903883 4.682896 18 C 6.703041 4.263531 4.238302 3.656495 4.325983 19 C 10.730318 8.835795 8.880957 8.881368 9.192137 20 C 7.544453 5.242668 5.249701 4.912691 5.438176 21 C 8.531548 6.310135 6.508852 6.131032 6.725070 22 C 9.485617 7.381222 7.567787 7.321303 7.829384 23 C 9.563984 7.548519 7.584859 7.508281 7.869338 24 C 8.698208 6.686537 6.541143 6.558203 6.809136 25 C 7.652410 5.486379 5.286958 5.200041 5.508938 26 C 3.289901 2.527689 1.516851 2.516200 3.004243 27 C 4.023287 3.635919 2.525856 3.555030 3.567911 28 C 4.603748 4.771057 3.793516 4.696176 4.572025 29 C 4.615163 5.106177 4.334281 5.072601 5.081103 30 C 3.981994 4.383983 3.832053 4.406838 4.702397 31 C 3.266113 3.081877 2.546893 3.134104 3.707946 32 H 3.123195 4.454180 5.118823 6.635759 7.563460 33 H 1.077242 2.824330 3.702747 4.709143 5.898408 34 H 4.705319 2.636688 1.919508 2.479207 3.009012 35 H 4.634234 2.753525 2.157469 1.089601 2.153844 36 H 7.918668 5.584718 5.821916 4.936883 5.688576 37 H 8.707966 6.489837 6.815579 6.306849 7.009024 38 H 10.312021 8.254074 8.534788 8.253636 8.805213 39 H 9.001469 7.130640 6.869671 7.025294 7.144964 40 H 7.109783 4.979517 4.552076 4.566374 4.737744 41 H 4.532069 3.894881 2.722456 3.780314 3.654166 42 H 5.438547 6.153180 5.413634 6.115880 6.037343 43 H 4.437161 5.042140 4.676266 5.095443 5.453632 44 H 2.639061 1.086283 2.183297 2.663825 4.134524 45 H 3.272349 1.087347 2.157234 2.846553 4.213218 46 H 6.183953 4.175126 2.772161 2.157894 1.088367 47 H 6.752515 4.686126 3.498494 2.163429 1.088348 48 H 5.818485 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257943 6.734673 27 C 4.828074 7.187825 6.530114 10.533959 7.362850 28 C 6.071543 8.466846 7.874737 11.876809 8.739053 29 C 6.522949 8.911685 8.507786 12.898498 9.517755 30 C 5.829226 8.135195 7.910534 12.682025 9.047035 31 C 4.500165 6.782134 6.560223 11.426202 7.714650 32 H 7.059463 8.501945 7.733309 10.105436 8.039405 33 H 5.474008 7.182292 7.017418 11.440142 8.010586 34 H 2.469951 4.213736 3.203084 7.088034 3.802412 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756370 4.032718 2.677066 4.580232 2.144418 41 H 4.847870 7.102475 6.268467 9.800996 6.920232 42 H 7.580138 9.971446 9.579792 13.920801 10.586205 43 H 6.474691 8.684827 8.601670 13.554856 9.808983 44 H 3.044546 4.662504 4.599537 9.535201 5.743934 45 H 2.631904 3.929983 3.455313 7.854191 4.314583 46 H 2.745155 4.782292 4.140399 8.473125 5.014347 47 H 2.699077 4.526464 4.395810 9.382362 5.560922 48 H 3.427887 5.713591 5.374944 10.150541 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999348 7.884729 6.674157 27 C 8.706515 9.618796 9.369065 8.138632 7.046383 28 C 10.083506 11.000275 10.732595 9.483817 8.412470 29 C 10.820362 11.833878 11.693967 10.504739 9.356102 30 C 10.279673 11.387048 11.407480 10.316221 9.085436 31 C 8.923702 10.050471 10.126334 9.084721 7.825780 32 H 8.967078 9.530777 9.244720 8.346261 7.705380 33 H 8.978098 10.028411 10.214512 9.380128 8.252383 34 H 5.149012 6.027424 5.843903 4.703084 3.517489 35 H 6.802507 8.064228 8.377822 7.511467 6.139643 36 H 2.909786 4.235109 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286224 9.086852 8.705000 7.418148 6.423317 42 H 11.894918 12.899771 12.734091 11.525455 10.396538 43 H 10.990611 12.148195 12.253384 11.212080 9.951461 44 H 6.708028 7.877708 8.206486 7.445249 6.197429 45 H 5.310715 6.356139 6.568052 5.796457 4.630708 46 H 6.362615 7.338386 7.212628 6.061814 4.842101 47 H 6.749165 7.894679 8.044865 7.085380 5.784790 48 H 7.780645 8.868294 8.852749 7.736778 6.467233 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138006 5.136969 5.711864 6.258376 6.253995 33 H 3.394635 4.308583 4.738335 4.449561 3.558713 34 H 3.181729 3.591590 4.973239 5.855000 5.614895 35 H 2.709738 3.938252 4.876728 4.949921 4.039020 36 H 7.234983 8.256508 9.528800 9.938566 9.113647 37 H 8.326342 9.154238 10.513606 11.135865 10.472985 38 H 10.034454 10.646297 12.028687 12.830235 12.335267 39 H 8.100614 8.172252 9.469109 10.584159 10.535688 40 H 5.845243 6.097181 7.445387 8.444298 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899037 4.197841 5.176415 5.237207 4.263612 45 H 3.443739 4.433328 5.668825 6.124738 5.451741 46 H 3.360049 3.611674 4.716555 5.485228 5.324345 47 H 3.995925 4.610999 5.522547 5.912970 5.448131 48 H 2.664144 3.038843 3.795242 4.214888 3.949862 31 32 33 34 35 31 C 0.000000 32 H 5.716688 0.000000 33 H 2.932549 4.152789 0.000000 34 H 4.416178 5.389069 5.246807 0.000000 35 H 2.804368 7.004369 4.399136 3.488493 0.000000 36 H 7.763774 9.349432 8.016250 5.250125 5.199813 37 H 9.098920 9.416174 9.050774 5.696624 6.828910 38 H 10.984139 10.352331 10.832824 7.057469 8.936648 39 H 9.376958 8.350215 9.752554 4.963612 8.038002 40 H 7.066942 7.169712 7.724419 2.690501 5.584988 41 H 3.358331 5.064335 5.007941 3.154419 4.414021 42 H 3.376739 6.941851 5.223339 6.904352 5.947248 43 H 2.129389 6.932638 3.785541 6.532424 4.530592 44 H 2.972105 5.153433 2.541024 3.533779 2.451124 45 H 4.130978 4.682553 3.704981 2.395647 3.255625 46 H 4.353299 7.438526 6.392393 2.552609 3.054035 47 H 4.500947 8.579552 6.691703 3.836886 2.508506 48 H 3.199564 7.594897 5.775307 3.652352 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175730 8.844708 10.138049 7.347803 5.422110 42 H 10.993772 12.213866 13.900901 11.566158 9.465815 43 H 9.610527 11.099371 13.062741 11.485293 9.182108 44 H 5.522492 6.719699 8.685206 7.982742 5.776827 45 H 4.826576 5.503563 7.206802 6.318115 4.271882 46 H 5.799913 6.801976 8.358397 6.287469 3.971036 47 H 5.429642 6.936461 8.818269 7.500081 5.133466 48 H 6.718183 8.072325 9.856950 7.990584 5.625227 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657839 6.246671 4.715724 0.000000 45 H 4.478367 7.181620 6.118491 1.767061 0.000000 46 H 3.371379 6.436883 6.187929 4.651676 4.332074 47 H 4.720076 6.816399 6.074737 4.766615 4.906495 48 H 3.315709 5.103968 4.705262 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389045 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6634380463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235855556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000031 -0.000014 0.000014 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000104 0.000005773 0.000002300 2 9 0.000002907 0.000004315 0.000002055 3 9 -0.000002853 -0.000002475 -0.000001247 4 8 -0.000001052 -0.000001409 -0.000000709 5 7 0.000004593 -0.000001657 0.000000199 6 7 0.000004480 -0.000003582 -0.000000827 7 7 0.000007926 -0.000003112 -0.000000397 8 7 -0.000001378 0.000001271 0.000000262 9 7 -0.000003626 -0.000007574 -0.000003328 10 6 0.000006237 -0.000004585 -0.000001211 11 6 0.000006628 -0.000001080 0.000000461 12 6 0.000003287 0.000000716 0.000000640 13 6 0.000000111 0.000000876 0.000000431 14 6 -0.000001112 0.000003139 0.000001064 15 6 -0.000004093 0.000003404 0.000000779 16 6 -0.000000882 0.000003289 0.000001250 17 6 -0.000000232 0.000004173 0.000001587 18 6 -0.000001172 0.000001756 0.000000477 19 6 -0.000003317 -0.000005872 -0.000002776 20 6 -0.000001613 -0.000000230 -0.000000339 21 6 -0.000000864 0.000000000 -0.000000061 22 6 -0.000001330 -0.000001915 -0.000000849 23 6 -0.000002673 -0.000004034 -0.000001859 24 6 -0.000003465 -0.000004268 -0.000002024 25 6 -0.000002968 -0.000002381 -0.000001279 26 6 0.000000114 0.000000780 0.000000407 27 6 -0.000001306 -0.000000881 -0.000000531 28 6 -0.000001387 -0.000000718 -0.000000643 29 6 -0.000000106 0.000000965 0.000000480 30 6 0.000001365 0.000002741 0.000001223 31 6 0.000001482 0.000002651 0.000001119 32 1 0.000006630 -0.000006833 -0.000001831 33 1 0.000006830 0.000000950 0.000001097 34 1 -0.000001399 -0.000001197 -0.000000627 35 1 -0.000000084 0.000004822 0.000001844 36 1 0.000000123 0.000004924 0.000001927 37 1 0.000000173 0.000001624 0.000000638 38 1 -0.000000765 -0.000001689 -0.000000780 39 1 -0.000004510 -0.000005917 -0.000002821 40 1 -0.000003581 -0.000002552 -0.000001421 41 1 -0.000002305 -0.000002348 -0.000001142 42 1 -0.000000211 0.000001023 0.000000394 43 1 0.000002447 0.000004185 0.000001910 44 1 0.000004233 0.000002417 0.000001460 45 1 0.000003156 0.000000056 0.000000361 46 1 -0.000005138 0.000001790 0.000000082 47 1 -0.000005089 0.000005126 0.000001395 48 1 -0.000004316 0.000003545 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007926 RMS 0.000002835 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 0.000000063 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= -8.09D-11 DEPred=-3.17D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-7.12447833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47719 0.52281 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 -0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 0.00000 -0.00000 2.72590 R10 2.49243 0.00000 -0.00000 0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 -0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92502 0.00000 -0.00000 0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77038 0.00000 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D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00537 0.00000 0.00000 -0.00000 0.00000 0.00537 D101 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 -0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 -0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 -0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 -0.00000 0.00000 -3.11948 D108 0.00117 0.00000 -0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 -0.00000 0.00000 -0.00000 0.00093 D112 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 -0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 -0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 -0.00000 0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.740242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902629 8.103292 6.707136 2 9 0 -1.697547 11.031068 3.033317 3 9 0 2.321377 9.169076 -0.073995 4 8 0 1.177220 8.315208 4.492728 5 7 0 1.079583 11.286790 4.980642 6 7 0 2.365591 11.070331 5.324572 7 7 0 2.158122 13.025403 4.211691 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577259 4.015142 12.028407 10 6 0 2.968209 12.140245 4.843185 11 6 0 0.976817 12.448667 4.315883 12 6 0 0.046924 10.313853 5.240962 13 6 0 0.063462 9.133610 4.239664 14 6 0 -1.258227 8.319402 4.395990 15 6 0 -1.262755 7.089751 3.487168 16 6 0 -1.428024 7.895495 5.824428 17 6 0 -2.170550 7.374871 8.072378 18 6 0 -0.877248 7.027815 7.795491 19 6 0 2.820837 4.525219 11.312930 20 6 0 0.069065 6.385242 8.712452 21 6 0 -0.209547 6.270301 10.078507 22 6 0 0.686229 5.659428 10.933963 23 6 0 1.889848 5.153192 10.432461 24 6 0 2.181547 5.265147 9.070332 25 6 0 1.275836 5.875764 8.223202 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221437 9.171284 1.995199 28 6 0 1.317941 9.627574 0.693815 29 6 0 0.424517 10.533183 0.153489 30 6 0 -0.603798 11.000361 0.960237 31 6 0 -0.697585 10.542472 2.259113 32 1 0 4.028975 12.289549 4.958810 33 1 0 0.036847 12.824720 3.947793 34 1 0 0.991240 7.853617 5.328405 35 1 0 -2.085157 8.975308 4.125427 36 1 0 -2.727364 7.232282 8.982123 37 1 0 -1.127902 6.671741 10.482415 38 1 0 0.464215 5.577261 11.987850 39 1 0 3.110969 4.872891 8.683926 40 1 0 1.495141 5.957202 7.169203 41 1 0 1.937582 8.464201 2.381888 42 1 0 0.535073 10.864572 -0.868054 43 1 0 -1.328203 11.713680 0.596317 44 1 0 -0.907543 10.831564 5.209659 45 1 0 0.199260 9.921151 6.243409 46 1 0 -0.412456 6.452169 3.721737 47 1 0 -2.178383 6.518449 3.627676 48 1 0 -1.197893 7.387581 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646900 4.215455 4.784679 0.000000 5 N 5.382700 3.401459 5.619263 3.012954 0.000000 6 N 6.202334 4.664814 5.723744 3.113662 1.348688 7 N 7.487698 4.498013 5.767583 4.819449 2.185705 8 N 2.551095 5.225498 7.390486 2.793355 4.523699 9 N 9.328335 12.568152 13.213948 9.002067 10.430064 10 C 7.364648 5.125932 5.781427 4.238085 2.077062 11 C 6.296863 3.287368 5.642214 4.142091 1.342544 12 C 3.966877 2.903666 5.893421 2.414954 1.442483 13 C 3.993453 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752951 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206513 7.104323 2.955821 4.301273 17 C 1.711847 6.243688 9.474174 4.990560 5.951916 18 C 2.538372 6.275127 8.760423 4.097128 5.467306 19 C 8.171536 11.458353 12.307597 7.973747 9.425958 20 C 3.975418 7.546998 9.488113 4.770622 6.242814 21 C 4.688143 8.632134 10.857337 6.107838 7.267410 22 C 6.059574 9.846680 11.669039 6.984536 8.201461 23 C 6.748997 10.107728 11.256072 6.766580 8.246204 24 C 6.283995 9.205366 9.943788 5.591600 7.362070 25 C 4.971911 7.896396 8.987911 4.458368 6.311253 26 C 5.204202 2.363694 3.615463 2.349699 2.869736 27 C 6.352234 3.613441 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021672 4.602901 29 C 7.741096 3.611712 2.347469 4.931022 4.929345 30 C 6.834068 2.344118 3.602760 4.781272 4.368005 31 C 5.531431 1.355745 4.055088 3.669419 3.334525 32 H 8.284234 6.171253 6.162984 4.913770 3.115271 33 H 6.208573 2.657363 5.895556 4.683279 2.125866 34 H 4.138291 4.753231 5.717134 0.972631 3.451873 35 H 2.844977 2.359892 6.090175 3.348693 4.011225 36 H 2.442323 7.132993 10.547712 6.047576 6.851550 37 H 4.410411 8.649698 11.382970 6.625022 7.512734 38 H 6.752956 10.705180 12.721568 8.011341 9.059711 39 H 7.106795 9.642321 9.786820 5.758044 7.679775 40 H 4.915240 7.283058 7.966349 3.581171 5.776418 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765042 4.498112 2.587686 5.970729 5.889143 43 H 7.270201 2.557605 4.499306 5.745326 5.020156 44 H 3.696793 2.323870 6.411457 3.345485 2.051426 45 H 3.625102 3.890307 6.706608 2.569113 2.057796 46 H 4.223716 4.805382 5.409530 2.567569 5.213884 47 H 3.538267 4.576920 6.401253 3.903425 5.931437 48 H 4.648447 3.724791 4.678698 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688255 0.000000 9 N 9.807407 12.012485 7.606789 0.000000 10 C 1.318938 1.355924 6.152423 10.863501 0.000000 11 C 2.201354 1.318697 5.760593 11.720481 2.082982 12 C 2.440383 3.587346 3.289164 9.909916 3.468117 13 C 3.198080 4.419778 2.953779 9.960422 4.223938 14 C 4.643483 5.818234 2.463230 10.008116 5.715032 15 C 5.690867 6.889071 3.133057 10.287454 6.726614 16 C 4.972018 6.463537 1.301552 8.865628 6.189314 17 C 6.464011 8.097580 2.300816 7.744369 7.716432 18 C 5.741375 7.617621 1.376351 6.843714 7.045608 19 C 8.882915 11.095941 6.465033 1.159422 9.993395 20 C 6.221079 8.289315 2.455748 5.377765 7.516403 21 C 7.229905 9.255095 3.729633 4.819518 8.483099 22 C 7.972666 10.080327 4.867821 3.501363 9.181830 23 C 7.831309 10.037014 5.070819 2.586418 9.012312 24 C 6.911205 9.155791 4.228666 3.501533 8.108919 25 C 6.047574 8.245482 2.849232 4.820586 7.316581 26 C 3.620649 4.165661 4.409836 11.310035 4.258082 27 C 4.000024 4.543616 5.167237 11.523930 4.469559 28 C 4.962159 4.962519 6.509935 12.848225 5.123882 29 C 5.549450 5.068092 7.178516 13.908211 5.571918 30 C 5.279165 4.722388 6.658333 13.739683 5.397763 31 C 4.365629 4.258235 5.336282 12.502777 4.761129 32 H 2.094545 2.144705 6.883427 10.892615 1.077444 33 H 3.224353 2.147027 6.088855 12.467538 3.140560 34 H 3.498015 5.418121 1.960797 8.143182 4.745421 35 H 5.063223 5.866526 3.314886 10.914362 6.005706 36 H 7.351632 8.954621 3.340567 7.705719 8.582451 37 H 7.625971 9.512568 4.075953 5.620156 8.859095 38 H 8.842416 10.900127 5.825735 3.483232 10.019430 39 H 7.088661 9.347313 4.861776 3.484065 8.221077 40 H 5.504947 7.690636 2.492033 5.631934 6.768332 41 H 3.954048 4.919490 4.919186 10.748860 4.542409 42 H 6.460786 5.753894 8.246987 14.916042 6.337645 43 H 6.034435 5.190954 7.413507 14.629549 6.056153 44 H 3.283842 3.899637 3.763578 10.633550 4.107116 45 H 2.618754 4.195402 2.695803 8.930734 3.814720 46 H 5.622637 7.074979 2.924577 9.531930 6.711241 47 H 6.651826 7.841352 3.442851 10.486479 7.718126 48 H 5.879553 6.795511 4.132771 11.228126 6.760840 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866894 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892120 2.503784 1.499654 2.477765 17 C 7.054118 4.644537 4.772176 3.903883 4.682898 18 C 6.703049 4.263538 4.238303 3.656494 4.325979 19 C 10.730336 8.835818 8.880962 8.881366 9.192121 20 C 7.544465 5.242682 5.249704 4.912690 5.438167 21 C 8.531559 6.310145 6.508852 6.131031 6.725064 22 C 9.485631 7.381236 7.567788 7.321302 7.829375 23 C 9.564001 7.548540 7.584863 7.508279 7.869324 24 C 8.698225 6.686562 6.541150 6.558200 6.809119 25 C 7.652425 5.486403 5.286964 5.200038 5.508922 26 C 3.289888 2.527690 1.516852 2.516199 3.004240 27 C 4.023263 3.635920 2.525856 3.555029 3.567908 28 C 4.603727 4.771059 3.793516 4.696174 4.572020 29 C 4.615153 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266114 3.081879 2.546893 3.134103 3.707940 32 H 3.123194 4.454180 5.118831 6.635763 7.563468 33 H 1.077242 2.824330 3.702728 4.709139 5.898391 34 H 4.705305 2.636692 1.919509 2.479205 3.009010 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918676 5.584715 5.821913 4.936883 5.688578 37 H 8.707975 6.489840 6.815577 6.306849 7.009022 38 H 10.312035 8.254086 8.534788 8.253635 8.805205 39 H 9.001488 7.130669 6.869679 7.025291 7.144944 40 H 7.109798 4.979544 4.552084 4.566370 4.737725 41 H 4.532039 3.894882 2.722456 3.780313 3.654164 42 H 5.438538 6.153183 5.413634 6.115879 6.037336 43 H 4.437171 5.042143 4.676266 5.095442 5.453625 44 H 2.639066 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213215 46 H 6.183938 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257943 6.734673 27 C 4.828071 7.187821 6.530109 10.533951 7.362844 28 C 6.071541 8.466843 7.874732 11.876798 8.739047 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047038 31 C 4.500166 6.782136 6.560226 11.426208 7.714654 32 H 7.059451 8.501910 7.733281 10.105408 8.039375 33 H 5.474017 7.182315 7.017439 11.440174 8.010611 34 H 2.469946 4.213728 3.203078 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677066 4.580232 2.144417 41 H 4.847867 7.102469 6.268458 9.800982 6.920221 42 H 7.580137 9.971446 9.579790 13.920794 10.586201 43 H 6.474692 8.684831 8.601674 13.554862 9.808988 44 H 3.044559 4.662518 4.599559 9.535236 5.743962 45 H 2.631896 3.929970 3.455317 7.854221 4.314600 46 H 2.745155 4.782295 4.140395 8.473106 5.014336 47 H 2.699076 4.526466 4.395803 9.382339 5.560909 48 H 3.427887 5.713593 5.374940 10.150527 6.475024 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999348 7.884730 6.674158 27 C 8.706508 9.618788 9.369057 8.138625 7.046377 28 C 10.083499 11.000267 10.732586 9.483808 8.412462 29 C 10.820360 11.833875 11.693963 10.504734 9.356098 30 C 10.279676 11.387051 11.407483 10.316222 9.085437 31 C 8.923707 10.050476 10.126340 9.084726 7.825785 32 H 8.967035 9.530735 9.244691 8.346246 7.705366 33 H 8.978128 10.028444 10.214542 9.380154 8.252406 34 H 5.149004 6.027418 5.843901 4.703086 3.517491 35 H 6.802509 8.064230 8.377823 7.511467 6.139642 36 H 2.909788 4.235111 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286212 9.086838 8.704986 7.418136 6.423306 42 H 11.894914 12.899767 12.734085 11.525448 10.396532 43 H 10.990618 12.148202 12.253390 11.212084 9.951465 44 H 6.708055 7.877738 8.206519 7.445284 6.197462 45 H 5.310725 6.356155 6.568080 5.796492 4.630739 46 H 6.362607 7.338375 7.212611 6.061793 4.842082 47 H 6.749156 7.894665 8.044844 7.085354 5.784767 48 H 7.780640 8.868286 8.852736 7.736762 6.467220 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138037 5.137007 5.711918 6.258439 6.254053 33 H 3.394598 4.308534 4.738282 4.449514 3.558679 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234982 8.256504 9.528797 9.938566 9.113649 37 H 8.326340 9.154231 10.513600 11.135863 10.472989 38 H 10.034453 10.646288 12.028679 12.830232 12.335271 39 H 8.100616 8.172245 9.469099 10.584153 10.535689 40 H 5.845245 6.097176 7.445380 8.444293 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237201 4.263606 45 H 3.443740 4.433332 5.668830 6.124742 5.451743 46 H 3.360043 3.611666 4.716544 5.485216 5.324335 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038842 3.795238 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716731 0.000000 33 H 2.932522 4.152789 0.000000 34 H 4.416178 5.389057 5.246792 0.000000 35 H 2.804369 7.004380 4.399139 3.488491 0.000000 36 H 7.763777 9.349391 8.016278 5.250117 5.199814 37 H 9.098924 9.416122 9.050805 5.696614 6.828913 38 H 10.984144 10.352281 10.832859 7.057461 8.936650 39 H 9.376964 8.350213 9.752578 4.963617 8.038001 40 H 7.066946 7.169713 7.724436 2.690510 5.584986 41 H 3.358331 5.064361 5.007892 3.154416 4.414022 42 H 3.376739 6.941921 5.223293 6.904350 5.947250 43 H 2.129389 6.932700 3.785519 6.532424 4.530593 44 H 2.972100 5.153432 2.541033 3.533786 2.451126 45 H 4.130979 4.682545 3.704990 2.395655 3.255615 46 H 4.353292 7.438527 6.392369 2.552607 3.054035 47 H 4.500943 8.579558 6.691695 3.836882 2.508507 48 H 3.199557 7.594918 5.775281 3.652353 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175723 8.844696 10.138035 7.347791 5.422102 42 H 10.993772 12.213864 13.900898 11.566150 9.465808 43 H 9.610532 11.099378 13.062749 11.485297 9.182110 44 H 5.522505 6.719720 8.685234 7.982778 5.776860 45 H 4.826561 5.503561 7.206815 6.318156 4.271919 46 H 5.799917 6.801973 8.358387 6.287444 3.971012 47 H 5.429645 6.936458 8.818258 7.500051 5.133438 48 H 6.718186 8.072324 9.856943 7.990565 5.625210 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715719 0.000000 45 H 4.478372 7.181625 6.118493 1.767061 0.000000 46 H 3.371372 6.436870 6.187919 4.651680 4.332074 47 H 4.720075 6.816394 6.074732 4.766620 4.906488 48 H 3.315713 5.103960 4.705251 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630698524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232173710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000017 0.000007 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3458. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3458. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000110 0.000005784 0.000002244 2 9 0.000002926 0.000004346 0.000002034 3 9 -0.000002823 -0.000002481 -0.000001298 4 8 -0.000001098 -0.000001352 -0.000000646 5 7 0.000004884 -0.000001156 0.000000020 6 7 0.000004758 -0.000003831 -0.000000911 7 7 0.000007345 -0.000003117 -0.000000324 8 7 -0.000001452 0.000001273 0.000000356 9 7 -0.000003682 -0.000007508 -0.000003368 10 6 0.000006314 -0.000004901 -0.000001060 11 6 0.000006511 -0.000000879 0.000000386 12 6 0.000003169 0.000000547 0.000000617 13 6 0.000000277 0.000000736 0.000000320 14 6 -0.000001163 0.000003207 0.000001127 15 6 -0.000004114 0.000003435 0.000000842 16 6 -0.000000943 0.000003220 0.000001163 17 6 -0.000000239 0.000004108 0.000001530 18 6 -0.000001078 0.000001736 0.000000555 19 6 -0.000003161 -0.000006006 -0.000002631 20 6 -0.000001642 -0.000000221 -0.000000278 21 6 -0.000000876 0.000000003 -0.000000153 22 6 -0.000001439 -0.000001852 -0.000000880 23 6 -0.000002699 -0.000004006 -0.000001915 24 6 -0.000003468 -0.000004247 -0.000002115 25 6 -0.000002964 -0.000002367 -0.000001266 26 6 0.000000193 0.000000835 0.000000332 27 6 -0.000001293 -0.000000898 -0.000000515 28 6 -0.000001368 -0.000000817 -0.000000429 29 6 -0.000000099 0.000001024 0.000000371 30 6 0.000001357 0.000002777 0.000001211 31 6 0.000001409 0.000002674 0.000001209 32 1 0.000006712 -0.000006798 -0.000001850 33 1 0.000006972 0.000000884 0.000001196 34 1 -0.000001355 -0.000001192 -0.000000626 35 1 -0.000000127 0.000004831 0.000001850 36 1 0.000000136 0.000004941 0.000001948 37 1 0.000000188 0.000001610 0.000000650 38 1 -0.000000770 -0.000001702 -0.000000729 39 1 -0.000004483 -0.000005910 -0.000002821 40 1 -0.000003559 -0.000002552 -0.000001403 41 1 -0.000002362 -0.000002303 -0.000001185 42 1 -0.000000213 0.000001037 0.000000367 43 1 0.000002443 0.000004192 0.000001920 44 1 0.000004114 0.000002388 0.000001413 45 1 0.000003188 0.000000074 0.000000420 46 1 -0.000005134 0.000001783 0.000000083 47 1 -0.000005084 0.000005109 0.000001380 48 1 -0.000004317 0.000003541 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007508 RMS 0.000002833 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 0.000000024 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= -1.27D-11 DEPred=-2.74D-11 R= 4.65D-01 Trust test= 4.65D-01 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-9.39328475D-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= 2.22221173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 -0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.645007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902633 8.103278 6.707129 2 9 0 -1.697538 11.031074 3.033330 3 9 0 2.321369 9.169080 -0.074003 4 8 0 1.177220 8.315193 4.492720 5 7 0 1.079591 11.286781 4.980639 6 7 0 2.365606 11.070314 5.324537 7 7 0 2.158115 13.025405 4.211694 8 7 0 -0.480596 7.326322 6.511784 9 7 0 3.577260 4.015166 12.028422 10 6 0 2.968215 12.140235 4.843155 11 6 0 0.976812 12.448669 4.315901 12 6 0 0.046936 10.313841 5.240965 13 6 0 0.063465 9.133602 4.239662 14 6 0 -1.258227 8.319400 4.395988 15 6 0 -1.262762 7.089751 3.487163 16 6 0 -1.428025 7.895490 5.824425 17 6 0 -2.170556 7.374859 8.072372 18 6 0 -0.877251 7.027809 7.795488 19 6 0 2.820836 4.525237 11.312942 20 6 0 0.069063 6.385241 8.712452 21 6 0 -0.209557 6.270294 10.078506 22 6 0 0.686220 5.659426 10.933965 23 6 0 1.889847 5.153203 10.432469 24 6 0 2.181552 5.265165 9.070342 25 6 0 1.275841 5.875776 8.223209 26 6 0 0.192925 9.629564 2.812042 27 6 0 1.221435 9.171282 1.995195 28 6 0 1.317938 9.627579 0.693813 29 6 0 0.424518 10.533195 0.153494 30 6 0 -0.603793 11.000374 0.960247 31 6 0 -0.697579 10.542478 2.259121 32 1 0 4.028984 12.289537 4.958760 33 1 0 0.036835 12.824729 3.947837 34 1 0 0.991242 7.853603 5.328398 35 1 0 -2.085155 8.975310 4.125428 36 1 0 -2.727371 7.232267 8.982116 37 1 0 -1.127917 6.671724 10.482410 38 1 0 0.464201 5.577255 11.987851 39 1 0 3.110980 4.872918 8.683941 40 1 0 1.495151 5.957218 7.169211 41 1 0 1.937577 8.464193 2.381877 42 1 0 0.535072 10.864590 -0.868048 43 1 0 -1.328195 11.713699 0.596333 44 1 0 -0.907532 10.831551 5.209673 45 1 0 0.199281 9.921135 6.243410 46 1 0 -0.412466 6.452163 3.721730 47 1 0 -2.178393 6.518453 3.627670 48 1 0 -1.197899 7.387583 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646904 4.215455 4.784679 0.000000 5 N 5.382711 3.401447 5.619259 3.012961 0.000000 6 N 6.202356 4.664795 5.723712 3.113660 1.348688 7 N 7.487704 4.497995 5.767589 4.819464 2.185704 8 N 2.551095 5.225493 7.390490 2.793356 4.523696 9 N 9.328335 12.568140 13.213962 9.002069 10.430052 10 C 7.364664 5.125910 5.781402 4.238091 2.077062 11 C 6.296864 3.287356 5.642232 4.142108 1.342544 12 C 3.966886 2.903664 5.893420 2.414955 1.442483 13 C 3.993457 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822639 15 C 3.752945 3.991118 5.463654 2.909702 5.033106 16 C 1.731130 4.206511 7.104325 2.955823 4.301275 17 C 1.711847 6.243684 9.474177 4.990564 5.951924 18 C 2.538372 6.275121 8.760428 4.097132 5.467307 19 C 8.171536 11.458342 12.307610 7.973749 9.425948 20 C 3.975418 7.546991 9.488121 4.770625 6.242811 21 C 4.688142 8.632127 10.857347 6.107845 7.267413 22 C 6.059573 9.846671 11.669050 6.984541 8.201461 23 C 6.748997 10.107717 11.256084 6.766582 8.246196 24 C 6.283996 9.205355 9.943799 5.591599 7.362055 25 C 4.971912 7.896386 8.987919 4.458366 6.311240 26 C 5.204204 2.363694 3.615463 2.349699 2.869731 27 C 6.352235 3.613441 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602895 29 C 7.741096 3.611712 2.347469 4.931022 4.929335 30 C 6.834067 2.344119 3.602761 4.781272 4.367992 31 C 5.531432 1.355745 4.055088 3.669419 3.334514 32 H 8.284255 6.171229 6.162945 4.913773 3.115271 33 H 6.208564 2.657362 5.895597 4.683300 2.125866 34 H 4.138297 4.753230 5.717137 0.972631 3.451876 35 H 2.844977 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132990 10.547716 6.047581 6.851559 37 H 4.410409 8.649693 11.382979 6.625030 7.512744 38 H 6.752954 10.705172 12.721580 8.011348 9.059714 39 H 7.106797 9.642309 9.786831 5.758039 7.679754 40 H 4.915242 7.283048 7.966357 3.581163 5.776398 41 H 6.501207 4.497481 2.583701 2.248555 3.931502 42 H 8.765042 4.498112 2.587686 5.970729 5.889132 43 H 7.270201 2.557605 4.499306 5.745326 5.020142 44 H 3.696793 2.323873 6.411461 3.345485 2.051426 45 H 3.625122 3.890308 6.706604 2.569110 2.057797 46 H 4.223709 4.805385 5.409536 2.567568 5.213887 47 H 3.538257 4.576921 6.401255 3.903424 5.931436 48 H 4.648442 3.724796 4.678699 3.272049 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850557 6.688255 0.000000 9 N 9.807411 12.012478 7.606790 0.000000 10 C 1.318938 1.355924 6.152429 10.863506 0.000000 11 C 2.201354 1.318696 5.760589 11.720465 2.082982 12 C 2.440383 3.587346 3.289155 9.909898 3.468117 13 C 3.198072 4.419782 2.953777 9.960418 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690860 6.889074 3.133062 10.287468 6.726610 16 C 4.972025 6.463539 1.301552 8.865629 6.189320 17 C 6.464035 8.097586 2.300816 7.744369 7.716451 18 C 5.741391 7.617623 1.376351 6.843714 7.045621 19 C 8.882920 11.095936 6.465034 1.159422 9.993401 20 C 6.221092 8.289315 2.455748 5.377766 7.516415 21 C 7.229930 9.255100 3.729633 4.819518 8.483121 22 C 7.972686 10.080330 4.867822 3.501363 9.181849 23 C 7.831316 10.037010 5.070820 2.586418 9.012320 24 C 6.911200 9.155781 4.228666 3.501534 8.108917 25 C 6.047571 8.245475 2.849233 4.820586 7.316580 26 C 3.620627 4.165661 4.409835 11.310034 4.258066 27 C 3.999997 4.543622 5.167239 11.523936 4.469542 28 C 4.962127 4.962520 6.509938 12.848233 5.123856 29 C 5.549416 5.068082 7.178518 13.908214 5.571885 30 C 5.279133 4.722371 6.658332 13.739681 5.397731 31 C 4.365604 4.258223 5.336280 12.502772 4.761104 32 H 2.094546 2.144705 6.883437 10.892631 1.077444 33 H 3.224353 2.147026 6.088846 12.467513 3.140560 34 H 3.498017 5.418132 1.960799 8.143182 4.745429 35 H 5.063218 5.866519 3.314885 10.914362 6.005700 36 H 7.351660 8.954627 3.340567 7.705719 8.582473 37 H 7.626005 9.512578 4.075953 5.620156 8.859126 38 H 8.842443 10.900133 5.825735 3.483232 10.019455 39 H 7.088645 9.347298 4.861777 3.484066 8.221065 40 H 5.504931 7.690624 2.492034 5.631934 6.768320 41 H 3.954027 4.919504 4.919191 10.748871 4.542400 42 H 6.460750 5.753883 8.246989 14.916047 6.337609 43 H 6.034403 5.190931 7.413505 14.629544 6.056118 44 H 3.283844 3.899634 3.763562 10.633523 4.107116 45 H 2.618761 4.195402 2.695795 8.930710 3.814724 46 H 5.622633 7.074988 2.924584 9.531946 6.711241 47 H 6.651822 7.841353 3.442859 10.486497 7.718122 48 H 5.879539 6.795513 4.132776 11.228139 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503784 1.499654 2.477765 17 C 7.054116 4.644540 4.772179 3.903882 4.682895 18 C 6.703044 4.263533 4.238303 3.656495 4.325982 19 C 10.730321 8.835801 8.880958 8.881368 9.192134 20 C 7.544457 5.242672 5.249702 4.912691 5.438174 21 C 8.531554 6.310140 6.508853 6.131032 6.725068 22 C 9.485623 7.381227 7.567788 7.321303 7.829381 23 C 9.563988 7.548524 7.584860 7.508280 7.869335 24 C 8.698209 6.686542 6.541144 6.558202 6.809133 25 C 7.652411 5.486384 5.286958 5.200040 5.508935 26 C 3.289897 2.527690 1.516852 2.516200 3.004242 27 C 4.023280 3.635920 2.525856 3.555029 3.567909 28 C 4.603742 4.771058 3.793516 4.696175 4.572023 29 C 4.615160 5.106177 4.334281 5.072601 5.081100 30 C 3.981995 4.383984 3.832053 4.406838 4.702395 31 C 3.266113 3.081878 2.546893 3.134103 3.707944 32 H 3.123195 4.454180 5.118825 6.635759 7.563461 33 H 1.077242 2.824330 3.702742 4.709142 5.898403 34 H 4.705315 2.636689 1.919508 2.479206 3.009011 35 H 4.634236 2.753525 2.157469 1.089601 2.153845 36 H 7.918673 5.584719 5.821916 4.936883 5.688575 37 H 8.707974 6.489841 6.815580 6.306849 7.009023 38 H 10.312028 8.254080 8.534789 8.253636 8.805211 39 H 9.001469 7.130644 6.869671 7.025293 7.144961 40 H 7.109781 4.979520 4.552076 4.566373 4.737741 41 H 4.532060 3.894882 2.722456 3.780313 3.654165 42 H 5.438544 6.153181 5.413634 6.115880 6.037341 43 H 4.437164 5.042141 4.676266 5.095443 5.453630 44 H 2.639062 1.086283 2.183297 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183948 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257943 6.734673 27 C 4.828073 7.187824 6.530112 10.533957 7.362848 28 C 6.071542 8.466845 7.874735 11.876805 8.739051 29 C 6.522949 8.911685 8.507786 12.898496 9.517754 30 C 5.829227 8.135196 7.910535 12.682026 9.047036 31 C 4.500165 6.782135 6.560224 11.426204 7.714651 32 H 7.059460 8.501937 7.733301 10.105425 8.039396 33 H 5.474011 7.182301 7.017425 11.440150 8.010593 34 H 2.469949 4.213733 3.203082 7.088033 3.802410 35 H 2.117645 4.259942 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032717 2.677066 4.580232 2.144417 41 H 4.847869 7.102473 6.268464 9.800992 6.920229 42 H 7.580138 9.971446 9.579791 13.920799 10.586204 43 H 6.474691 8.684829 8.601671 13.554858 9.808985 44 H 3.044551 4.662510 4.599545 9.535210 5.743942 45 H 2.631902 3.929981 3.455315 7.854198 4.314588 46 H 2.745155 4.782293 4.140398 8.473122 5.014345 47 H 2.699077 4.526463 4.395808 9.382357 5.560918 48 H 3.427888 5.713591 5.374943 10.150539 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053782 8.999348 7.884728 6.674156 27 C 8.706514 9.618794 9.369062 8.138629 7.046380 28 C 10.083505 11.000274 10.732592 9.483813 8.412467 29 C 10.820363 11.833878 11.693966 10.504737 9.356100 30 C 10.279675 11.387049 11.407481 10.316220 9.085435 31 C 8.923705 10.050473 10.126336 9.084721 7.825780 32 H 8.967068 9.530767 9.244709 8.346251 7.705371 33 H 8.978109 10.028422 10.214520 9.380132 8.252387 34 H 5.149011 6.027423 5.843902 4.703084 3.517489 35 H 6.802508 8.064228 8.377822 7.511467 6.139642 36 H 2.909786 4.235109 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286222 9.086848 8.704996 7.418144 6.423313 42 H 11.894917 12.899770 12.734089 11.525452 10.396535 43 H 10.990614 12.148198 12.253386 11.212080 9.951461 44 H 6.708038 7.877718 8.206495 7.445257 6.197437 45 H 5.310720 6.356145 6.568059 5.796464 4.630714 46 H 6.362613 7.338383 7.212625 6.061810 4.842098 47 H 6.749162 7.894674 8.044860 7.085374 5.784785 48 H 7.780643 8.868292 8.852746 7.736775 6.467231 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138015 5.136980 5.711879 6.258394 6.254012 33 H 3.394624 4.308569 4.738319 4.449547 3.558703 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949921 4.039020 36 H 7.234983 8.256507 9.528799 9.938566 9.113648 37 H 8.326343 9.154237 10.513606 11.135866 10.472988 38 H 10.034455 10.646296 12.028686 12.830235 12.335269 39 H 8.100613 8.172248 9.469104 10.584155 10.535686 40 H 5.845241 6.097177 7.445383 8.444295 8.269838 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197840 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668827 6.124739 5.451742 46 H 3.360046 3.611671 4.716550 5.485223 5.324341 47 H 3.995925 4.610998 5.522546 5.912969 5.448130 48 H 2.664143 3.038842 3.795241 4.214885 3.949858 31 32 33 34 35 31 C 0.000000 32 H 5.716701 0.000000 33 H 2.932541 4.152789 0.000000 34 H 4.416178 5.389064 5.246802 0.000000 35 H 2.804368 7.004372 4.399137 3.488492 0.000000 36 H 7.763776 9.349423 8.016261 5.250123 5.199813 37 H 9.098923 9.416165 9.050788 5.696623 6.828911 38 H 10.984142 10.352320 10.832837 7.057468 8.936649 39 H 9.376958 8.350205 9.752556 4.963612 8.038002 40 H 7.066941 7.169704 7.724419 2.690501 5.584987 41 H 3.358331 5.064342 5.007927 3.154418 4.414021 42 H 3.376739 6.941871 5.223326 6.904351 5.947249 43 H 2.129389 6.932656 3.785534 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533781 2.451125 45 H 4.130978 4.682551 3.704984 2.395649 3.255622 46 H 4.353297 7.438525 6.392386 2.552609 3.054035 47 H 4.500946 8.579553 6.691701 3.836885 2.508506 48 H 3.199562 7.594903 5.775299 3.652353 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175728 8.844706 10.138046 7.347798 5.422105 42 H 10.993772 12.213867 13.900902 11.566154 9.465811 43 H 9.610529 11.099375 13.062745 11.485293 9.182106 44 H 5.522499 6.719709 8.685216 7.982749 5.776833 45 H 4.826574 5.503567 7.206808 6.318123 4.271888 46 H 5.799914 6.801975 8.358395 6.287465 3.971032 47 H 5.429641 6.936458 8.818264 7.500075 5.133461 48 H 6.718183 8.072324 9.856948 7.990581 5.625225 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246670 4.715723 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371375 6.436878 6.187926 4.651677 4.332074 47 H 4.720075 6.816397 6.074736 4.766617 4.906493 48 H 3.315710 5.103965 4.705258 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633225437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234700558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000011 -0.000006 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3102. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2681 2541. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000135 0.000005779 0.000002268 2 9 0.000002936 0.000004324 0.000002028 3 9 -0.000002806 -0.000002488 -0.000001296 4 8 -0.000001083 -0.000001369 -0.000000658 5 7 0.000004726 -0.000001430 0.000000114 6 7 0.000004481 -0.000003656 -0.000000855 7 7 0.000007670 -0.000003099 -0.000000419 8 7 -0.000001475 0.000001304 0.000000289 9 7 -0.000003708 -0.000007513 -0.000003405 10 6 0.000006339 -0.000004713 -0.000001117 11 6 0.000006579 -0.000001103 0.000000468 12 6 0.000003299 0.000000668 0.000000622 13 6 0.000000177 0.000000840 0.000000315 14 6 -0.000001145 0.000003205 0.000001091 15 6 -0.000004115 0.000003422 0.000000816 16 6 -0.000000892 0.000003232 0.000001150 17 6 -0.000000249 0.000004138 0.000001614 18 6 -0.000001114 0.000001736 0.000000512 19 6 -0.000003033 -0.000006071 -0.000002503 20 6 -0.000001633 -0.000000234 -0.000000284 21 6 -0.000000861 0.000000009 -0.000000125 22 6 -0.000001494 -0.000001828 -0.000000835 23 6 -0.000002774 -0.000003973 -0.000001944 24 6 -0.000003449 -0.000004254 -0.000002194 25 6 -0.000003001 -0.000002355 -0.000001284 26 6 0.000000111 0.000000846 0.000000350 27 6 -0.000001355 -0.000000863 -0.000000449 28 6 -0.000001377 -0.000000767 -0.000000535 29 6 -0.000000119 0.000001014 0.000000404 30 6 0.000001334 0.000002746 0.000001283 31 6 0.000001516 0.000002590 0.000001173 32 1 0.000006665 -0.000006797 -0.000001827 33 1 0.000006919 0.000000912 0.000001129 34 1 -0.000001351 -0.000001215 -0.000000626 35 1 -0.000000103 0.000004809 0.000001861 36 1 0.000000140 0.000004938 0.000001928 37 1 0.000000195 0.000001623 0.000000649 38 1 -0.000000752 -0.000001699 -0.000000739 39 1 -0.000004475 -0.000005938 -0.000002817 40 1 -0.000003566 -0.000002560 -0.000001410 41 1 -0.000002320 -0.000002326 -0.000001165 42 1 -0.000000211 0.000001027 0.000000370 43 1 0.000002439 0.000004186 0.000001906 44 1 0.000004165 0.000002392 0.000001437 45 1 0.000003168 0.000000076 0.000000374 46 1 -0.000005137 0.000001782 0.000000080 47 1 -0.000005082 0.000005114 0.000001384 48 1 -0.000004316 0.000003537 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007670 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000048 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= 3.68D-11 DEPred=-4.65D-12 R=-7.93D+00 Trust test=-7.93D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.07922424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.929432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902621 8.103313 6.707147 2 9 0 -1.697562 11.031058 3.033297 3 9 0 2.321388 9.169071 -0.073984 4 8 0 1.177221 8.315231 4.492742 5 7 0 1.079571 11.286804 4.980647 6 7 0 2.365568 11.070357 5.324624 7 7 0 2.158130 13.025401 4.211688 8 7 0 -0.480595 7.326326 6.511785 9 7 0 3.577259 4.015106 12.028384 10 6 0 2.968199 12.140260 4.843230 11 6 0 0.976823 12.448665 4.315856 12 6 0 0.046906 10.313871 5.240957 13 6 0 0.063457 9.133621 4.239666 14 6 0 -1.258227 8.319405 4.395992 15 6 0 -1.262744 7.089750 3.487176 16 6 0 -1.428023 7.895503 5.824432 17 6 0 -2.170541 7.374891 8.072387 18 6 0 -0.877243 7.027824 7.795494 19 6 0 2.820838 4.525191 11.312912 20 6 0 0.069069 6.385243 8.712450 21 6 0 -0.209532 6.270315 10.078509 22 6 0 0.686243 5.659432 10.933960 23 6 0 1.889850 5.153175 10.432449 24 6 0 2.181537 5.265118 9.070316 25 6 0 1.275827 5.875744 8.223192 26 6 0 0.192921 9.629568 2.812041 27 6 0 1.221441 9.171288 1.995206 28 6 0 1.317946 9.627567 0.693819 29 6 0 0.424517 10.533164 0.153481 30 6 0 -0.603804 11.000341 0.960222 31 6 0 -0.697593 10.542462 2.259101 32 1 0 4.028961 12.289571 4.958887 33 1 0 0.036864 12.824705 3.947727 34 1 0 0.991238 7.853636 5.328416 35 1 0 -2.085160 8.975305 4.125426 36 1 0 -2.727351 7.232308 8.982136 37 1 0 -1.127876 6.671772 10.482424 38 1 0 0.464239 5.577275 11.987850 39 1 0 3.110949 4.872844 8.683904 40 1 0 1.495122 5.957172 7.169190 41 1 0 1.937590 8.464213 2.381903 42 1 0 0.535074 10.864545 -0.868064 43 1 0 -1.328214 11.713651 0.596293 44 1 0 -0.907560 10.831582 5.209638 45 1 0 0.199228 9.921174 6.243409 46 1 0 -0.412440 6.452176 3.721748 47 1 0 -2.178367 6.518441 3.627686 48 1 0 -1.197884 7.387577 2.442205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849848 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646892 4.215456 4.784678 0.000000 5 N 5.382682 3.401477 5.619270 3.012945 0.000000 6 N 6.202301 4.664842 5.723793 3.113667 1.348688 7 N 7.487687 4.498040 5.767575 4.819427 2.185705 8 N 2.551095 5.225507 7.390478 2.793353 4.523703 9 N 9.328336 12.568170 13.213927 9.002065 10.430083 10 C 7.364622 5.125964 5.781464 4.238077 2.077062 11 C 6.296859 3.287385 5.642188 4.142068 1.342544 12 C 3.966861 2.903668 5.893423 2.414953 1.442483 13 C 3.993446 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752962 3.991112 5.463647 2.909707 5.033106 16 C 1.731130 4.206517 7.104320 2.955819 4.301270 17 C 1.711847 6.243692 9.474168 4.990552 5.951903 18 C 2.538372 6.275135 8.760415 4.097123 5.467303 19 C 8.171537 11.458371 12.307578 7.973745 9.425975 20 C 3.975418 7.547010 9.488101 4.770618 6.242818 21 C 4.688144 8.632144 10.857323 6.107828 7.267403 22 C 6.059575 9.846692 11.669022 6.984527 8.201461 23 C 6.748997 10.107743 11.256055 6.766577 8.246218 24 C 6.283994 9.205382 9.943773 5.591603 7.362094 25 C 4.971910 7.896411 8.987899 4.458372 6.311275 26 C 5.204199 2.363694 3.615463 2.349699 2.869744 27 C 6.352231 3.613441 2.343382 2.640544 3.661747 28 C 7.503110 4.066477 1.344111 4.021672 4.602911 29 C 7.741096 3.611711 2.347469 4.931021 4.929361 30 C 6.834067 2.344118 3.602760 4.781272 4.368024 31 C 5.531429 1.355745 4.055088 3.669419 3.334541 32 H 8.284201 6.171289 6.163044 4.913765 3.115271 33 H 6.208584 2.657364 5.895496 4.683249 2.125865 34 H 4.138282 4.753233 5.717131 0.972631 3.451867 35 H 2.844978 2.359893 6.090177 3.348694 4.011229 36 H 2.442323 7.132997 10.547707 6.047567 6.851534 37 H 4.410413 8.649705 11.382955 6.625007 7.512715 38 H 6.752958 10.705192 12.721550 8.011329 9.059705 39 H 7.106794 9.642340 9.786805 5.758052 7.679810 40 H 4.915237 7.283073 7.966340 3.581184 5.776451 41 H 6.501201 4.497481 2.583701 2.248554 3.931499 42 H 8.765043 4.498112 2.587686 5.970728 5.889160 43 H 7.270202 2.557605 4.499306 5.745326 5.020178 44 H 3.696789 2.323866 6.411452 3.345486 2.051427 45 H 3.625071 3.890305 6.706614 2.569117 2.057794 46 H 4.223727 4.805378 5.409520 2.567572 5.213881 47 H 3.538283 4.576918 6.401249 3.903427 5.931437 48 H 4.648456 3.724784 4.678697 3.272058 5.180199 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850543 6.688256 0.000000 9 N 9.807403 12.012497 7.606788 0.000000 10 C 1.318938 1.355924 6.152415 10.863495 0.000000 11 C 2.201353 1.318696 5.760601 11.720506 2.082982 12 C 2.440382 3.587346 3.289177 9.909944 3.468117 13 C 3.198093 4.419772 2.953783 9.960428 4.223943 14 C 4.643488 5.818235 2.463229 10.008113 5.715035 15 C 5.690879 6.889067 3.133048 10.287435 6.726620 16 C 4.972006 6.463535 1.301552 8.865628 6.189304 17 C 6.463974 8.097570 2.300816 7.744370 7.716401 18 C 5.741350 7.617617 1.376351 6.843714 7.045587 19 C 8.882909 11.095951 6.465032 1.159422 9.993387 20 C 6.221059 8.289314 2.455747 5.377766 7.516385 21 C 7.229867 9.255085 3.729632 4.819519 8.483064 22 C 7.972634 10.080321 4.867820 3.501363 9.181799 23 C 7.831298 10.037020 5.070818 2.586418 9.012301 24 C 6.911214 9.155807 4.228665 3.501534 8.108926 25 C 6.047581 8.245496 2.849231 4.820586 7.316586 26 C 3.620683 4.165662 4.409836 11.310036 4.258107 27 C 4.000064 4.543607 5.167233 11.523921 4.469586 28 C 4.962208 4.962518 6.509930 12.848213 5.123922 29 C 5.549502 5.068106 7.178514 13.908206 5.571968 30 C 5.279212 4.722413 6.658334 13.739687 5.397812 31 C 4.365668 4.258254 5.336285 12.502785 4.761167 32 H 2.094545 2.144705 6.883414 10.892594 1.077444 33 H 3.224353 2.147027 6.088870 12.467577 3.140560 34 H 3.498013 5.418105 1.960793 8.143181 4.745411 35 H 5.063231 5.866535 3.314887 10.914363 6.005716 36 H 7.351588 8.954609 3.340567 7.705721 8.582414 37 H 7.625917 9.512547 4.075952 5.620157 8.859046 38 H 8.842374 10.900116 5.825734 3.483232 10.019390 39 H 7.088689 9.347339 4.861775 3.484065 8.221100 40 H 5.504976 7.690660 2.492032 5.631934 6.768355 41 H 3.954081 4.919470 4.919179 10.748845 4.542423 42 H 6.460840 5.753911 8.246985 14.916035 6.337699 43 H 6.034481 5.190988 7.413510 14.629558 6.056206 44 H 3.283840 3.899641 3.763602 10.633590 4.107115 45 H 2.618743 4.195403 2.695815 8.930771 3.814714 46 H 5.622645 7.074967 2.924567 9.531905 6.711240 47 H 6.651833 7.841351 3.442839 10.486451 7.718131 48 H 5.879575 6.795510 4.132764 11.228107 6.760856 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439412 1.547852 0.000000 14 C 4.696026 2.528879 1.560203 0.000000 15 C 5.866885 3.896907 2.549992 1.529058 0.000000 16 C 5.365666 2.892121 2.503783 1.499654 2.477765 17 C 7.054120 4.644531 4.772172 3.903883 4.682901 18 C 6.703056 4.263545 4.238303 3.656493 4.325974 19 C 10.730360 8.835845 8.880968 8.881363 9.192103 20 C 7.544478 5.242697 5.249706 4.912688 5.438157 21 C 8.531566 6.310152 6.508850 6.131030 6.725058 22 C 9.485642 7.381249 7.567788 7.321300 7.829365 23 C 9.564021 7.548563 7.584868 7.508276 7.869307 24 C 8.698251 6.686594 6.541159 6.558197 6.809097 25 C 7.652448 5.486432 5.286973 5.200035 5.508902 26 C 3.289874 2.527691 1.516852 2.516199 3.004238 27 C 4.023239 3.635921 2.525855 3.555028 3.567905 28 C 4.603706 4.771061 3.793516 4.696173 4.572015 29 C 4.615144 5.106182 4.334281 5.072599 5.081090 30 C 3.981998 4.383989 3.832053 4.406836 4.702384 31 C 3.266116 3.081882 2.546894 3.134102 3.707935 32 H 3.123194 4.454179 5.118840 6.635768 7.563479 33 H 1.077242 2.824329 3.702707 4.709133 5.898373 34 H 4.705292 2.636696 1.919509 2.479203 3.009007 35 H 4.634246 2.753521 2.157468 1.089601 2.153845 36 H 7.918678 5.584707 5.821909 4.936884 5.688583 37 H 8.707974 6.489836 6.815570 6.306848 7.009022 38 H 10.312043 8.254094 8.534786 8.253633 8.805198 39 H 9.001521 7.130709 6.869692 7.025287 7.144917 40 H 7.109826 4.979582 4.552099 4.566366 4.737699 41 H 4.532008 3.894882 2.722456 3.780313 3.654164 42 H 5.438530 6.153185 5.413634 6.115878 6.037329 43 H 4.437182 5.042147 4.676267 5.095441 5.453618 44 H 2.639072 1.086283 2.183298 2.663836 4.134530 45 H 3.272357 1.087347 2.157234 2.846540 4.213211 46 H 6.183922 4.175126 2.772159 2.157894 1.088367 47 H 6.752507 4.686125 3.498494 2.163429 1.088348 48 H 5.818464 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014991 2.496361 3.708416 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305748 5.195449 4.257305 1.426996 2.791349 24 C 5.521196 4.938379 3.753457 2.446515 2.417699 25 C 4.140565 3.761334 2.479098 3.709100 1.398295 26 C 3.835223 6.191992 5.722686 10.257945 6.734673 27 C 4.828069 7.187816 6.530103 10.533942 7.362837 28 C 6.071539 8.466839 7.874727 11.876787 8.739040 29 C 6.522947 8.911683 8.507782 12.898488 9.517749 30 C 5.829227 8.135198 7.910538 12.682032 9.047040 31 C 4.500167 6.782137 6.560229 11.426215 7.714659 32 H 7.059438 8.501869 7.733250 10.105384 8.039345 33 H 5.474025 7.182335 7.017460 11.440210 8.010637 34 H 2.469941 4.213718 3.203071 7.088031 3.802402 35 H 2.117646 4.259944 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718419 2.721981 4.570542 2.155825 38 H 6.851464 5.050182 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619403 2.667717 3.397234 40 H 3.756365 4.032714 2.677064 4.580232 2.144417 41 H 4.847863 7.102462 6.268450 9.800966 6.920210 42 H 7.580136 9.971445 9.579787 13.920787 10.586197 43 H 6.474693 8.684834 8.601677 13.554870 9.808993 44 H 3.044571 4.662527 4.599581 9.535275 5.743990 45 H 2.631887 3.929952 3.455320 7.854256 4.314616 46 H 2.745156 4.782299 4.140389 8.473083 5.014324 47 H 2.699075 4.526471 4.395796 9.382313 5.560894 48 H 3.427887 5.713596 5.374936 10.150509 6.475015 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015492 9.053779 8.999349 7.884734 6.674162 27 C 8.706498 9.618777 9.369048 8.138619 7.046373 28 C 10.083489 11.000256 10.732575 9.483800 8.412456 29 C 10.820355 11.833870 11.693958 10.504731 9.356095 30 C 10.279677 11.387053 11.407486 10.316227 9.085441 31 C 8.923709 10.050480 10.126346 9.084734 7.825792 32 H 8.966984 9.530687 9.244665 8.346243 7.705362 33 H 8.978154 10.028474 10.214576 9.380187 8.252436 34 H 5.148994 6.027410 5.843898 4.703090 3.517496 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909791 4.235113 5.267328 5.289121 4.294380 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286197 9.086822 8.704972 7.418125 6.423297 42 H 11.894909 12.899761 12.734079 11.525443 10.396528 43 H 10.990623 12.148208 12.253397 11.212091 9.951471 44 H 6.708078 7.877766 8.206556 7.445325 6.197501 45 H 5.310730 6.356170 6.568110 5.796534 4.630779 46 H 6.362598 7.338361 7.212589 6.061765 4.842057 47 H 6.749148 7.894652 8.044821 7.085323 5.784738 48 H 7.780634 8.868276 8.852720 7.736742 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138070 5.137048 5.711976 6.258506 6.254114 33 H 3.394560 4.308482 4.738226 4.449465 3.558644 34 H 3.181728 3.591585 4.973235 5.854997 5.614894 35 H 2.709740 3.938255 4.876731 4.949924 4.039022 36 H 7.234979 8.256499 9.528793 9.938565 9.113650 37 H 8.326334 9.154219 10.513589 11.135858 10.472988 38 H 10.034449 10.646276 12.028667 12.830226 12.335272 39 H 8.100623 8.172241 9.469092 10.584151 10.535695 40 H 5.845252 6.097175 7.445376 8.444292 8.269844 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197832 5.176404 5.237195 4.263600 45 H 3.443742 4.433336 5.668835 6.124746 5.451745 46 H 3.360037 3.611659 4.716535 5.485206 5.324326 47 H 3.995922 4.610995 5.522540 5.912961 5.448122 48 H 2.664140 3.038842 3.795235 4.214873 3.949844 31 32 33 34 35 31 C 0.000000 32 H 5.716777 0.000000 33 H 2.932493 4.152789 0.000000 34 H 4.416178 5.389047 5.246777 0.000000 35 H 2.804370 7.004391 4.399142 3.488489 0.000000 36 H 7.763777 9.349342 8.016300 5.250107 5.199816 37 H 9.098924 9.416055 9.050827 5.696599 6.828915 38 H 10.984147 10.352221 10.832889 7.057450 8.936653 39 H 9.376974 8.350229 9.752613 4.963627 8.038001 40 H 7.066955 7.169732 7.724465 2.690525 5.584984 41 H 3.358331 5.064389 5.007840 3.154413 4.414023 42 H 3.376739 6.941995 5.223245 6.904349 5.947251 43 H 2.129389 6.932764 3.785496 6.532424 4.530594 44 H 2.972095 5.153430 2.541043 3.533794 2.451128 45 H 4.130980 4.682537 3.704999 2.395664 3.255603 46 H 4.353285 7.438530 6.392345 2.552604 3.054035 47 H 4.500940 8.579566 6.691685 3.836877 2.508508 48 H 3.199550 7.594942 5.775254 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263490 0.000000 38 H 4.686118 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768860 4.285824 4.942320 2.465972 0.000000 41 H 8.175716 8.844679 10.138016 7.347782 5.422098 42 H 10.993771 12.213858 13.900891 11.566145 9.465805 43 H 9.610535 11.099381 13.062755 11.485306 9.182116 44 H 5.522513 6.719734 8.685259 7.982824 5.776902 45 H 4.826541 5.503550 7.206822 6.318209 4.271970 46 H 5.799923 6.801971 8.358376 6.287412 3.970979 47 H 5.429652 6.936460 8.818248 7.500013 5.133400 48 H 6.718190 8.072323 9.856936 7.990540 5.625187 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246659 4.715713 0.000000 45 H 4.478377 7.181629 6.118494 1.767061 0.000000 46 H 3.371367 6.436860 6.187910 4.651684 4.332073 47 H 4.720074 6.816389 6.074727 4.766625 4.906481 48 H 3.315716 5.103953 4.705241 4.427657 4.777048 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389037 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6626819321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228294602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000028 0.000015 -0.000015 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2272 2077. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000073 0.000005796 0.000002232 2 9 0.000002911 0.000004372 0.000002038 3 9 -0.000002803 -0.000002487 -0.000001315 4 8 -0.000001114 -0.000001336 -0.000000641 5 7 0.000004975 -0.000001172 0.000000070 6 7 0.000004903 -0.000003877 -0.000001012 7 7 0.000007367 -0.000003163 -0.000000168 8 7 -0.000001563 0.000001273 0.000000403 9 7 -0.000003689 -0.000007487 -0.000003372 10 6 0.000006295 -0.000004913 -0.000001072 11 6 0.000006410 -0.000000764 0.000000291 12 6 0.000003052 0.000000452 0.000000580 13 6 0.000000397 0.000000709 0.000000349 14 6 -0.000001180 0.000003266 0.000001153 15 6 -0.000004131 0.000003441 0.000000894 16 6 -0.000000873 0.000003130 0.000001141 17 6 -0.000000248 0.000004028 0.000001493 18 6 -0.000001053 0.000001789 0.000000564 19 6 -0.000003218 -0.000005989 -0.000002679 20 6 -0.000001640 -0.000000217 -0.000000270 21 6 -0.000000855 -0.000000031 -0.000000140 22 6 -0.000001370 -0.000001872 -0.000000927 23 6 -0.000002721 -0.000003987 -0.000001911 24 6 -0.000003494 -0.000004248 -0.000002050 25 6 -0.000002919 -0.000002377 -0.000001253 26 6 0.000000168 0.000000896 0.000000377 27 6 -0.000001199 -0.000000934 -0.000000587 28 6 -0.000001460 -0.000000768 -0.000000359 29 6 -0.000000048 0.000001007 0.000000334 30 6 0.000001440 0.000002752 0.000001152 31 6 0.000001368 0.000002723 0.000001232 32 1 0.000006686 -0.000006790 -0.000001872 33 1 0.000006956 0.000000875 0.000001206 34 1 -0.000001331 -0.000001184 -0.000000621 35 1 -0.000000172 0.000004846 0.000001853 36 1 0.000000152 0.000004966 0.000001945 37 1 0.000000174 0.000001611 0.000000666 38 1 -0.000000778 -0.000001701 -0.000000732 39 1 -0.000004478 -0.000005897 -0.000002828 40 1 -0.000003543 -0.000002551 -0.000001392 41 1 -0.000002380 -0.000002294 -0.000001197 42 1 -0.000000228 0.000001033 0.000000395 43 1 0.000002424 0.000004199 0.000001933 44 1 0.000004058 0.000002354 0.000001368 45 1 0.000003209 0.000000104 0.000000438 46 1 -0.000005136 0.000001785 0.000000085 47 1 -0.000005076 0.000005093 0.000001364 48 1 -0.000004319 0.000003537 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007487 RMS 0.000002833 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 0.000000055 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= 4.87D-11 DEPred=-2.93D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.88818929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46776 0.53224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 0.00000 2.65524 R6 1.83801 -0.00000 -0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 -0.00000 -0.00000 -0.00000 0.02861 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 -0.00000 0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 0.00000 3.12270 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.733643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902628 8.103294 6.707137 2 9 0 -1.697549 11.031066 3.033315 3 9 0 2.321379 9.169077 -0.073994 4 8 0 1.177220 8.315210 4.492730 5 7 0 1.079582 11.286791 4.980643 6 7 0 2.365589 11.070333 5.324578 7 7 0 2.158122 13.025403 4.211693 8 7 0 -0.480596 7.326323 6.511784 9 7 0 3.577260 4.015139 12.028405 10 6 0 2.968207 12.140246 4.843191 11 6 0 0.976818 12.448667 4.315881 12 6 0 0.046922 10.313854 5.240961 13 6 0 0.063461 9.133610 4.239664 14 6 0 -1.258227 8.319402 4.395990 15 6 0 -1.262754 7.089750 3.487169 16 6 0 -1.428024 7.895495 5.824428 17 6 0 -2.170549 7.374874 8.072379 18 6 0 -0.877248 7.027816 7.795491 19 6 0 2.820837 4.525216 11.312929 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209545 6.270305 10.078507 22 6 0 0.686231 5.659431 10.933963 23 6 0 1.889848 5.153191 10.432460 24 6 0 2.181545 5.265142 9.070329 25 6 0 1.275834 5.875760 8.223200 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221437 9.171285 1.995200 28 6 0 1.317942 9.627574 0.693815 29 6 0 0.424517 10.533181 0.153488 30 6 0 -0.603798 11.000359 0.960236 31 6 0 -0.697586 10.542471 2.259112 32 1 0 4.028973 12.289552 4.958821 33 1 0 0.036848 12.824718 3.947786 34 1 0 0.991240 7.853618 5.328406 35 1 0 -2.085157 8.975307 4.125427 36 1 0 -2.727362 7.232286 8.982125 37 1 0 -1.127897 6.671749 10.482416 38 1 0 0.464220 5.577267 11.987851 39 1 0 3.110965 4.872882 8.683923 40 1 0 1.495137 5.957195 7.169201 41 1 0 1.937583 8.464202 2.381889 42 1 0 0.535073 10.864570 -0.868055 43 1 0 -1.328204 11.713677 0.596315 44 1 0 -0.907545 10.831565 5.209656 45 1 0 0.199256 9.921152 6.243409 46 1 0 -0.412454 6.452169 3.721738 47 1 0 -2.178381 6.518447 3.627677 48 1 0 -1.197892 7.387580 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646899 4.215456 4.784679 0.000000 5 N 5.382697 3.401461 5.619264 3.012953 0.000000 6 N 6.202330 4.664817 5.723750 3.113663 1.348688 7 N 7.487696 4.498017 5.767583 4.819446 2.185704 8 N 2.551095 5.225500 7.390485 2.793355 4.523699 9 N 9.328336 12.568154 13.213946 9.002067 10.430066 10 C 7.364644 5.125936 5.781431 4.238085 2.077062 11 C 6.296862 3.287370 5.642211 4.142089 1.342544 12 C 3.966874 2.903666 5.893421 2.414954 1.442483 13 C 3.993452 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752953 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301273 17 C 1.711847 6.243688 9.474173 4.990558 5.951914 18 C 2.538372 6.275128 8.760422 4.097127 5.467305 19 C 8.171536 11.458355 12.307595 7.973747 9.425959 20 C 3.975418 7.546999 9.488112 4.770622 6.242813 21 C 4.688143 8.632134 10.857335 6.107836 7.267407 22 C 6.059574 9.846680 11.669037 6.984534 8.201459 23 C 6.748997 10.107729 11.256070 6.766579 8.246205 24 C 6.283995 9.205368 9.943787 5.591601 7.362073 25 C 4.971911 7.896398 8.987910 4.458369 6.311256 26 C 5.204202 2.363694 3.615463 2.349699 2.869737 27 C 6.352234 3.613441 2.343382 2.640544 3.661743 28 C 7.503111 4.066477 1.344111 4.021673 4.602902 29 C 7.741096 3.611711 2.347469 4.931022 4.929347 30 C 6.834067 2.344118 3.602760 4.781272 4.368007 31 C 5.531431 1.355745 4.055088 3.669419 3.334527 32 H 8.284229 6.171258 6.162991 4.913769 3.115271 33 H 6.208573 2.657363 5.895549 4.683276 2.125866 34 H 4.138290 4.753231 5.717134 0.972631 3.451872 35 H 2.844977 2.359893 6.090176 3.348693 4.011225 36 H 2.442323 7.132993 10.547712 6.047574 6.851547 37 H 4.410411 8.649697 11.382967 6.625019 7.512728 38 H 6.752956 10.705180 12.721566 8.011338 9.059707 39 H 7.106795 9.642324 9.786820 5.758046 7.679780 40 H 4.915240 7.283061 7.966350 3.581174 5.776424 41 H 6.501205 4.497481 2.583701 2.248555 3.931500 42 H 8.765043 4.498112 2.587686 5.970729 5.889145 43 H 7.270201 2.557605 4.499306 5.745326 5.020159 44 H 3.696791 2.323870 6.411456 3.345485 2.051426 45 H 3.625098 3.890307 6.706609 2.569113 2.057795 46 H 4.223717 4.805382 5.409529 2.567570 5.213884 47 H 3.538269 4.576920 6.401253 3.903426 5.931437 48 H 4.648448 3.724791 4.678699 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688255 0.000000 9 N 9.807406 12.012485 7.606789 0.000000 10 C 1.318938 1.355924 6.152422 10.863499 0.000000 11 C 2.201354 1.318696 5.760594 11.720483 2.082982 12 C 2.440382 3.587346 3.289165 9.909919 3.468117 13 C 3.198082 4.419778 2.953780 9.960423 4.223939 14 C 4.643484 5.818235 2.463230 10.008116 5.715032 15 C 5.690869 6.889071 3.133056 10.287453 6.726615 16 C 4.972016 6.463537 1.301552 8.865628 6.189312 17 C 6.464006 8.097578 2.300816 7.744370 7.716427 18 C 5.741371 7.617619 1.376351 6.843714 7.045604 19 C 8.882913 11.095941 6.465033 1.159422 9.993393 20 C 6.221075 8.289313 2.455748 5.377766 7.516400 21 C 7.229898 9.255091 3.729633 4.819519 8.483092 22 C 7.972660 10.080323 4.867821 3.501363 9.181823 23 C 7.831306 10.037013 5.070819 2.586418 9.012309 24 C 6.911206 9.155793 4.228666 3.501534 8.108920 25 C 6.047575 8.245484 2.849232 4.820586 7.316582 26 C 3.620653 4.165662 4.409836 11.310035 4.258085 27 C 4.000028 4.543615 5.167236 11.523929 4.469563 28 C 4.962165 4.962520 6.509935 12.848224 5.123887 29 C 5.549456 5.068094 7.178516 13.908210 5.571924 30 C 5.279170 4.722391 6.658333 13.739684 5.397769 31 C 4.365634 4.258238 5.336283 12.502778 4.761134 32 H 2.094545 2.144705 6.883425 10.892611 1.077444 33 H 3.224353 2.147027 6.088857 12.467542 3.140560 34 H 3.498014 5.418119 1.960797 8.143182 4.745420 35 H 5.063224 5.866527 3.314886 10.914362 6.005707 36 H 7.351626 8.954618 3.340567 7.705719 8.582445 37 H 7.625961 9.512561 4.075952 5.620156 8.859085 38 H 8.842408 10.900122 5.825734 3.483232 10.019421 39 H 7.088666 9.347317 4.861776 3.484066 8.221081 40 H 5.504953 7.690641 2.492033 5.631934 6.768337 41 H 3.954052 4.919488 4.919186 10.748859 4.542411 42 H 6.460792 5.753896 8.246987 14.916041 6.337652 43 H 6.034440 5.190958 7.413507 14.629551 6.056160 44 H 3.283842 3.899637 3.763581 10.633554 4.107116 45 H 2.618753 4.195402 2.695804 8.930738 3.814719 46 H 5.622638 7.074978 2.924576 9.531928 6.711241 47 H 6.651827 7.841352 3.442850 10.486477 7.718126 48 H 5.879556 6.795512 4.132771 11.228125 6.760842 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439422 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503784 1.499654 2.477765 17 C 7.054117 4.644535 4.772175 3.903883 4.682898 18 C 6.703049 4.263538 4.238303 3.656494 4.325979 19 C 10.730338 8.835821 8.880963 8.881366 9.192120 20 C 7.544466 5.242683 5.249703 4.912690 5.438166 21 C 8.531558 6.310144 6.508851 6.131031 6.725064 22 C 9.485630 7.381236 7.567787 7.321302 7.829374 23 C 9.564002 7.548542 7.584863 7.508278 7.869322 24 C 8.698228 6.686566 6.541151 6.558200 6.809117 25 C 7.652428 5.486406 5.286965 5.200038 5.508920 26 C 3.289886 2.527690 1.516852 2.516200 3.004240 27 C 4.023261 3.635920 2.525856 3.555029 3.567908 28 C 4.603725 4.771059 3.793516 4.696175 4.572020 29 C 4.615152 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118832 6.635764 7.563470 33 H 1.077242 2.824330 3.702725 4.709138 5.898389 34 H 4.705304 2.636692 1.919509 2.479205 3.009010 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918675 5.584713 5.821912 4.936883 5.688579 37 H 8.707971 6.489837 6.815574 6.306848 7.009023 38 H 10.312033 8.254085 8.534787 8.253635 8.805205 39 H 9.001494 7.130675 6.869682 7.025291 7.144941 40 H 7.109803 4.979550 4.552087 4.566370 4.737721 41 H 4.532036 3.894882 2.722456 3.780313 3.654165 42 H 5.438538 6.153183 5.413634 6.115879 6.037336 43 H 4.437173 5.042144 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213214 46 H 6.183936 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818474 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734673 27 C 4.828071 7.187821 6.530108 10.533950 7.362843 28 C 6.071541 8.466842 7.874731 11.876797 8.739046 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682029 9.047038 31 C 4.500166 6.782136 6.560226 11.426209 7.714655 32 H 7.059450 8.501904 7.733276 10.105404 8.039371 33 H 5.474018 7.182316 7.017441 11.440177 8.010613 34 H 2.469945 4.213726 3.203077 7.088032 3.802406 35 H 2.117646 4.259942 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677065 4.580232 2.144417 41 H 4.847867 7.102468 6.268458 9.800980 6.920220 42 H 7.580137 9.971446 9.579789 13.920794 10.586201 43 H 6.474692 8.684831 8.601674 13.554863 9.808988 44 H 3.044560 4.662518 4.599561 9.535240 5.743964 45 H 2.631895 3.929967 3.455317 7.854225 4.314601 46 H 2.745155 4.782296 4.140394 8.473104 5.014335 47 H 2.699076 4.526467 4.395803 9.382337 5.560908 48 H 3.427887 5.713593 5.374940 10.150525 6.475024 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999348 7.884731 6.674159 27 C 8.706506 9.618786 9.369056 8.138625 7.046377 28 C 10.083497 11.000265 10.732584 9.483807 8.412462 29 C 10.820359 11.833874 11.693962 10.504734 9.356098 30 C 10.279675 11.387050 11.407483 10.316223 9.085438 31 C 8.923706 10.050476 10.126340 9.084727 7.825786 32 H 8.967026 9.530727 9.244686 8.346246 7.705366 33 H 8.978128 10.028445 10.214545 9.380158 8.252410 34 H 5.149002 6.027417 5.843900 4.703087 3.517492 35 H 6.802509 8.064229 8.377823 7.511467 6.139642 36 H 2.909788 4.235111 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286210 9.086836 8.704985 7.418136 6.423306 42 H 11.894913 12.899766 12.734084 11.525448 10.396532 43 H 10.990618 12.148202 12.253391 11.212085 9.951466 44 H 6.708055 7.877739 8.206523 7.445289 6.197467 45 H 5.310723 6.356155 6.568082 5.796497 4.630744 46 H 6.362607 7.338374 7.212609 6.061790 4.842079 47 H 6.749156 7.894665 8.044842 7.085351 5.784764 48 H 7.780639 8.868285 8.852735 7.736760 6.467218 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138041 5.137012 5.711925 6.258447 6.254060 33 H 3.394594 4.308528 4.738275 4.449508 3.558675 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234981 8.256504 9.528796 9.938566 9.113649 37 H 8.326338 9.154228 10.513598 11.135862 10.472987 38 H 10.034451 10.646286 12.028677 12.830230 12.335270 39 H 8.100618 8.172245 9.469099 10.584154 10.535691 40 H 5.845247 6.097177 7.445381 8.444294 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237200 4.263605 45 H 3.443741 4.433333 5.668830 6.124742 5.451743 46 H 3.360042 3.611665 4.716543 5.485216 5.324334 47 H 3.995924 4.610997 5.522543 5.912965 5.448127 48 H 2.664142 3.038843 3.795239 4.214880 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716737 0.000000 33 H 2.932519 4.152789 0.000000 34 H 4.416178 5.389056 5.246790 0.000000 35 H 2.804370 7.004381 4.399139 3.488491 0.000000 36 H 7.763776 9.349384 8.016279 5.250116 5.199814 37 H 9.098923 9.416110 9.050804 5.696611 6.828913 38 H 10.984143 10.352270 10.832859 7.057459 8.936650 39 H 9.376966 8.350216 9.752583 4.963619 8.038002 40 H 7.066949 7.169718 7.724441 2.690513 5.584986 41 H 3.358331 5.064364 5.007886 3.154416 4.414022 42 H 3.376739 6.941930 5.223288 6.904350 5.947250 43 H 2.129389 6.932707 3.785517 6.532424 4.530594 44 H 2.972099 5.153431 2.541034 3.533787 2.451126 45 H 4.130979 4.682544 3.704991 2.395656 3.255613 46 H 4.353291 7.438527 6.392367 2.552607 3.054035 47 H 4.500943 8.579559 6.691693 3.836882 2.508507 48 H 3.199556 7.594921 5.775278 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263485 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768862 4.285825 4.942320 2.465972 0.000000 41 H 8.175723 8.844693 10.138032 7.347791 5.422103 42 H 10.993772 12.213862 13.900896 11.566150 9.465809 43 H 9.610532 11.099377 13.062749 11.485299 9.182111 44 H 5.522505 6.719719 8.685235 7.982784 5.776866 45 H 4.826557 5.503557 7.206813 6.318163 4.271927 46 H 5.799918 6.801974 8.358387 6.287441 3.971008 47 H 5.429647 6.936460 8.818258 7.500046 5.133433 48 H 6.718187 8.072324 9.856943 7.990562 5.625207 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371372 6.436870 6.187919 4.651680 4.332074 47 H 4.720075 6.816394 6.074732 4.766620 4.906487 48 H 3.315713 5.103960 4.705250 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630235990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6231711190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000016 -0.000008 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000111 0.000005780 0.000002264 2 9 0.000002944 0.000004333 0.000002024 3 9 -0.000002784 -0.000002498 -0.000001313 4 8 -0.000001091 -0.000001379 -0.000000673 5 7 0.000004738 -0.000001403 0.000000102 6 7 0.000004577 -0.000003724 -0.000000896 7 7 0.000007697 -0.000003163 -0.000000299 8 7 -0.000001507 0.000001301 0.000000304 9 7 -0.000003656 -0.000007541 -0.000003350 10 6 0.000006329 -0.000004651 -0.000001184 11 6 0.000006496 -0.000001026 0.000000447 12 6 0.000003187 0.000000625 0.000000590 13 6 0.000000247 0.000000858 0.000000341 14 6 -0.000001154 0.000003204 0.000001097 15 6 -0.000004108 0.000003424 0.000000840 16 6 -0.000000864 0.000003210 0.000001140 17 6 -0.000000242 0.000004100 0.000001577 18 6 -0.000001123 0.000001757 0.000000546 19 6 -0.000003265 -0.000005924 -0.000002728 20 6 -0.000001631 -0.000000229 -0.000000296 21 6 -0.000000840 -0.000000020 -0.000000087 22 6 -0.000001353 -0.000001888 -0.000000888 23 6 -0.000002720 -0.000004006 -0.000001854 24 6 -0.000003474 -0.000004265 -0.000002053 25 6 -0.000002953 -0.000002376 -0.000001271 26 6 0.000000084 0.000000888 0.000000354 27 6 -0.000001323 -0.000000879 -0.000000476 28 6 -0.000001438 -0.000000737 -0.000000493 29 6 -0.000000088 0.000001003 0.000000386 30 6 0.000001379 0.000002732 0.000001262 31 6 0.000001509 0.000002596 0.000001205 32 1 0.000006659 -0.000006807 -0.000001842 33 1 0.000006923 0.000000902 0.000001154 34 1 -0.000001344 -0.000001201 -0.000000624 35 1 -0.000000122 0.000004818 0.000001863 36 1 0.000000142 0.000004947 0.000001931 37 1 0.000000174 0.000001625 0.000000653 38 1 -0.000000768 -0.000001690 -0.000000768 39 1 -0.000004489 -0.000005915 -0.000002828 40 1 -0.000003559 -0.000002554 -0.000001415 41 1 -0.000002328 -0.000002327 -0.000001172 42 1 -0.000000217 0.000001029 0.000000383 43 1 0.000002429 0.000004196 0.000001912 44 1 0.000004181 0.000002362 0.000001418 45 1 0.000003181 0.000000086 0.000000398 46 1 -0.000005146 0.000001789 0.000000079 47 1 -0.000005082 0.000005105 0.000001376 48 1 -0.000004317 0.000003534 0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007697 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000021 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= -9.41D-11 DEPred=-2.73D-11 R= 3.44D+00 Trust test= 3.44D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.85515007D-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= 2.22221173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24439 0.00000 0.00000 0.00000 0.00000 1.24439 D6 -0.85038 -0.00000 0.00000 0.00000 0.00000 -0.85038 D7 -2.93369 -0.00000 0.00000 0.00000 0.00000 -2.93369 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 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0.00537 D101 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02861 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.045099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103303 6.707142 2 9 0 -1.697555 11.031062 3.033307 3 9 0 2.321383 9.169075 -0.073989 4 8 0 1.177221 8.315220 4.492735 5 7 0 1.079576 11.286797 4.980645 6 7 0 2.365579 11.070344 5.324600 7 7 0 2.158126 13.025401 4.211691 8 7 0 -0.480595 7.326324 6.511784 9 7 0 3.577259 4.015124 12.028395 10 6 0 2.968203 12.140253 4.843211 11 6 0 0.976820 12.448665 4.315869 12 6 0 0.046914 10.313862 5.240959 13 6 0 0.063459 9.133616 4.239665 14 6 0 -1.258227 8.319403 4.395991 15 6 0 -1.262749 7.089750 3.487172 16 6 0 -1.428023 7.895499 5.824429 17 6 0 -2.170545 7.374882 8.072383 18 6 0 -0.877246 7.027820 7.795492 19 6 0 2.820837 4.525205 11.312921 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209538 6.270311 10.078508 22 6 0 0.686238 5.659433 10.933961 23 6 0 1.889849 5.153183 10.432455 24 6 0 2.181540 5.265129 9.070323 25 6 0 1.275830 5.875751 8.223196 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221439 9.171287 1.995203 28 6 0 1.317944 9.627571 0.693817 29 6 0 0.424517 10.533174 0.153485 30 6 0 -0.603801 11.000350 0.960229 31 6 0 -0.697589 10.542467 2.259107 32 1 0 4.028967 12.289560 4.958853 33 1 0 0.036856 12.824712 3.947758 34 1 0 0.991240 7.853627 5.328411 35 1 0 -2.085159 8.975306 4.125426 36 1 0 -2.727357 7.232296 8.982130 37 1 0 -1.127886 6.671763 10.482420 38 1 0 0.464230 5.577274 11.987851 39 1 0 3.110956 4.872862 8.683914 40 1 0 1.495129 5.957181 7.169195 41 1 0 1.937586 8.464208 2.381896 42 1 0 0.535073 10.864559 -0.868059 43 1 0 -1.328209 11.713665 0.596305 44 1 0 -0.907552 10.831573 5.209648 45 1 0 0.199242 9.921162 6.243409 46 1 0 -0.412447 6.452172 3.721742 47 1 0 -2.178374 6.518444 3.627680 48 1 0 -1.197888 7.387579 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849848 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382690 3.401469 5.619267 3.012949 0.000000 6 N 6.202316 4.664829 5.723771 3.113664 1.348688 7 N 7.487691 4.498028 5.767579 4.819437 2.185705 8 N 2.551095 5.225503 7.390482 2.793354 4.523701 9 N 9.328336 12.568162 13.213938 9.002066 10.430074 10 C 7.364633 5.125950 5.781447 4.238081 2.077062 11 C 6.296860 3.287378 5.642200 4.142078 1.342544 12 C 3.966868 2.903667 5.893422 2.414954 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789324 2.437372 3.822640 15 C 3.752957 3.991114 5.463649 2.909705 5.033106 16 C 1.731130 4.206515 7.104322 2.955820 4.301271 17 C 1.711847 6.243690 9.474171 4.990555 5.951908 18 C 2.538372 6.275131 8.760419 4.097125 5.467303 19 C 8.171536 11.458363 12.307587 7.973746 9.425966 20 C 3.975418 7.547004 9.488107 4.770620 6.242815 21 C 4.688143 8.632138 10.857329 6.107832 7.267404 22 C 6.059574 9.846686 11.669030 6.984530 8.201458 23 C 6.748997 10.107736 11.256063 6.766578 8.246210 24 C 6.283994 9.205375 9.943781 5.591603 7.362083 25 C 4.971910 7.896405 8.987905 4.458371 6.311265 26 C 5.204200 2.363694 3.615463 2.349699 2.869741 27 C 6.352232 3.613440 2.343382 2.640544 3.661745 28 C 7.503110 4.066477 1.344111 4.021672 4.602906 29 C 7.741096 3.611711 2.347469 4.931022 4.929354 30 C 6.834067 2.344118 3.602760 4.781272 4.368015 31 C 5.531430 1.355745 4.055088 3.669419 3.334534 32 H 8.284216 6.171273 6.163016 4.913767 3.115271 33 H 6.208578 2.657364 5.895524 4.683263 2.125866 34 H 4.138286 4.753232 5.717133 0.972631 3.451869 35 H 2.844977 2.359893 6.090176 3.348694 4.011227 36 H 2.442323 7.132995 10.547710 6.047571 6.851540 37 H 4.410412 8.649700 11.382961 6.625013 7.512720 38 H 6.752957 10.705185 12.721558 8.011333 9.059704 39 H 7.106795 9.642332 9.786814 5.758050 7.679796 40 H 4.915238 7.283068 7.966346 3.581180 5.776438 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765043 4.498112 2.587686 5.970729 5.889152 43 H 7.270201 2.557605 4.499306 5.745326 5.020168 44 H 3.696790 2.323868 6.411454 3.345485 2.051427 45 H 3.625085 3.890306 6.706612 2.569115 2.057795 46 H 4.223722 4.805381 5.409525 2.567571 5.213882 47 H 3.538276 4.576919 6.401251 3.903426 5.931437 48 H 4.648452 3.724788 4.678698 3.272055 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850546 6.688255 0.000000 9 N 9.807404 12.012490 7.606788 0.000000 10 C 1.318938 1.355924 6.152419 10.863496 0.000000 11 C 2.201353 1.318697 5.760597 11.720494 2.082982 12 C 2.440382 3.587346 3.289171 9.909931 3.468117 13 C 3.198087 4.419775 2.953781 9.960425 4.223941 14 C 4.643486 5.818235 2.463229 10.008114 5.715034 15 C 5.690873 6.889069 3.133052 10.287444 6.726617 16 C 4.972011 6.463536 1.301552 8.865628 6.189308 17 C 6.463990 8.097574 2.300816 7.744370 7.716414 18 C 5.741361 7.617618 1.376351 6.843714 7.045595 19 C 8.882911 11.095945 6.465032 1.159422 9.993389 20 C 6.221067 8.289313 2.455748 5.377766 7.516392 21 C 7.229881 9.255086 3.729632 4.819519 8.483077 22 C 7.972646 10.080321 4.867820 3.501363 9.181810 23 C 7.831302 10.037016 5.070819 2.586418 9.012305 24 C 6.911210 9.155800 4.228665 3.501534 8.108923 25 C 6.047579 8.245491 2.849232 4.820586 7.316584 26 C 3.620667 4.165662 4.409836 11.310036 4.258095 27 C 4.000045 4.543611 5.167235 11.523925 4.469574 28 C 4.962186 4.962519 6.509933 12.848219 5.123904 29 C 5.549478 5.068100 7.178516 13.908208 5.571945 30 C 5.279190 4.722402 6.658334 13.739686 5.397790 31 C 4.365650 4.258246 5.336284 12.502781 4.761149 32 H 2.094545 2.144705 6.883419 10.892602 1.077444 33 H 3.224353 2.147027 6.088863 12.467558 3.140560 34 H 3.498013 5.418112 1.960795 8.143181 4.745415 35 H 5.063227 5.866531 3.314886 10.914363 6.005712 36 H 7.351607 8.954613 3.340567 7.705720 8.582429 37 H 7.625937 9.512552 4.075952 5.620156 8.859064 38 H 8.842390 10.900117 5.825734 3.483232 10.019404 39 H 7.088679 9.347329 4.861776 3.484065 8.221092 40 H 5.504966 7.690652 2.492033 5.631934 6.768347 41 H 3.954066 4.919479 4.919183 10.748853 4.542417 42 H 6.460815 5.753904 8.246986 14.916039 6.337675 43 H 6.034460 5.190973 7.413508 14.629554 6.056182 44 H 3.283841 3.899639 3.763591 10.633571 4.107116 45 H 2.618748 4.195403 2.695809 8.930754 3.814717 46 H 5.622641 7.074973 2.924572 9.531917 6.711240 47 H 6.651830 7.841352 3.442845 10.486464 7.718128 48 H 5.879565 6.795511 4.132768 11.228116 6.760848 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439417 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866889 3.896907 2.549992 1.529058 0.000000 16 C 5.365665 2.892120 2.503783 1.499654 2.477765 17 C 7.054118 4.644533 4.772174 3.903883 4.682900 18 C 6.703052 4.263541 4.238303 3.656494 4.325977 19 C 10.730348 8.835832 8.880965 8.881364 9.192112 20 C 7.544471 5.242689 5.249705 4.912689 5.438162 21 C 8.531560 6.310147 6.508850 6.131030 6.725062 22 C 9.485634 7.381241 7.567787 7.321301 7.829370 23 C 9.564010 7.548552 7.584866 7.508277 7.869315 24 C 8.698239 6.686580 6.541155 6.558198 6.809107 25 C 7.652438 5.486419 5.286969 5.200037 5.508911 26 C 3.289880 2.527691 1.516852 2.516199 3.004239 27 C 4.023250 3.635921 2.525856 3.555029 3.567907 28 C 4.603716 4.771060 3.793516 4.696174 4.572018 29 C 4.615148 5.106180 4.334281 5.072599 5.081093 30 C 3.981997 4.383987 3.832053 4.406836 4.702387 31 C 3.266116 3.081881 2.546893 3.134103 3.707938 32 H 3.123194 4.454179 5.118835 6.635766 7.563474 33 H 1.077242 2.824330 3.702716 4.709136 5.898381 34 H 4.705298 2.636694 1.919509 2.479204 3.009009 35 H 4.634244 2.753522 2.157469 1.089601 2.153845 36 H 7.918676 5.584710 5.821910 4.936883 5.688582 37 H 8.707970 6.489835 6.815571 6.306848 7.009023 38 H 10.312035 8.254088 8.534786 8.253634 8.805202 39 H 9.001508 7.130692 6.869688 7.025289 7.144929 40 H 7.109816 4.979567 4.552094 4.566369 4.737710 41 H 4.532022 3.894882 2.722456 3.780313 3.654164 42 H 5.438534 6.153184 5.413634 6.115878 6.037333 43 H 4.437178 5.042145 4.676266 5.095442 5.453622 44 H 2.639070 1.086283 2.183297 2.663833 4.134529 45 H 3.272355 1.087347 2.157234 2.846543 4.213213 46 H 6.183929 4.175126 2.772160 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818470 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828070 7.187819 6.530106 10.533946 7.362840 28 C 6.071540 8.466841 7.874729 11.876793 8.739043 29 C 6.522948 8.911683 8.507783 12.898491 9.517750 30 C 5.829227 8.135197 7.910537 12.682030 9.047039 31 C 4.500167 6.782136 6.560228 11.426212 7.714656 32 H 7.059444 8.501887 7.733263 10.105394 8.039358 33 H 5.474021 7.182325 7.017450 11.440192 8.010624 34 H 2.469944 4.213723 3.203074 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825400 2.718418 2.721980 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847865 7.102465 6.268454 9.800974 6.920216 42 H 7.580137 9.971445 9.579788 13.920791 10.586199 43 H 6.474693 8.684832 8.601675 13.554867 9.808990 44 H 3.044565 4.662522 4.599570 9.535256 5.743976 45 H 2.631891 3.929959 3.455318 7.854239 4.314608 46 H 2.745156 4.782298 4.140392 8.473094 5.014330 47 H 2.699076 4.526469 4.395800 9.382326 5.560901 48 H 3.427887 5.713595 5.374939 10.150518 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015493 9.053779 8.999349 7.884733 6.674161 27 C 8.706502 9.618782 9.369052 8.138623 7.046376 28 C 10.083493 11.000261 10.732580 9.483804 8.412460 29 C 10.820357 11.833872 11.693961 10.504733 9.356097 30 C 10.279675 11.387051 11.407485 10.316225 9.085440 31 C 8.923707 10.050477 10.126343 9.084731 7.825789 32 H 8.967004 9.530706 9.244675 8.346245 7.705365 33 H 8.978139 10.028457 10.214559 9.380172 8.252423 34 H 5.148998 6.027413 5.843899 4.703089 3.517494 35 H 6.802510 8.064230 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086829 8.704979 7.418131 6.423303 42 H 11.894911 12.899763 12.734082 11.525446 10.396531 43 H 10.990619 12.148204 12.253394 11.212089 9.951469 44 H 6.708065 7.877751 8.206538 7.445307 6.197483 45 H 5.310725 6.356161 6.568095 5.796515 4.630761 46 H 6.362603 7.338368 7.212600 6.061778 4.842068 47 H 6.749153 7.894659 8.044832 7.085337 5.784751 48 H 7.780637 8.868281 8.852728 7.736751 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138055 5.137029 5.711949 6.258476 6.254086 33 H 3.394578 4.308506 4.738252 4.449488 3.558660 34 H 3.181728 3.591586 4.973236 5.854998 5.614894 35 H 2.709740 3.938254 4.876730 4.949924 4.039022 36 H 7.234980 8.256502 9.528795 9.938565 9.113650 37 H 8.326335 9.154223 10.513593 11.135859 10.472987 38 H 10.034450 10.646281 12.028671 12.830228 12.335270 39 H 8.100621 8.172245 9.469097 10.584153 10.535694 40 H 5.845251 6.097178 7.445380 8.444294 8.269844 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899030 4.197834 5.176406 5.237197 4.263603 45 H 3.443741 4.433334 5.668833 6.124744 5.451744 46 H 3.360040 3.611663 4.716540 5.485212 5.324331 47 H 3.995923 4.610996 5.522542 5.912963 5.448125 48 H 2.664141 3.038843 3.795237 4.214877 3.949848 31 32 33 34 35 31 C 0.000000 32 H 5.716756 0.000000 33 H 2.932506 4.152789 0.000000 34 H 4.416178 5.389051 5.246783 0.000000 35 H 2.804370 7.004386 4.399141 3.488490 0.000000 36 H 7.763776 9.349363 8.016289 5.250112 5.199815 37 H 9.098922 9.416081 9.050813 5.696605 6.828913 38 H 10.984144 10.352244 10.832871 7.057455 8.936651 39 H 9.376971 8.350224 9.752599 4.963624 8.038002 40 H 7.066953 7.169726 7.724454 2.690520 5.584986 41 H 3.358331 5.064376 5.007863 3.154415 4.414023 42 H 3.376739 6.941962 5.223267 6.904349 5.947251 43 H 2.129389 6.932735 3.785507 6.532424 4.530594 44 H 2.972097 5.153431 2.541038 3.533791 2.451127 45 H 4.130979 4.682541 3.704994 2.395660 3.255609 46 H 4.353288 7.438528 6.392356 2.552605 3.054035 47 H 4.500942 8.579562 6.691690 3.836880 2.508507 48 H 3.199553 7.594931 5.775267 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263488 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768861 4.285824 4.942320 2.465972 0.000000 41 H 8.175720 8.844686 10.138024 7.347788 5.422102 42 H 10.993771 12.213859 13.900893 11.566149 9.465808 43 H 9.610533 11.099378 13.062751 11.485303 9.182115 44 H 5.522509 6.719724 8.685245 7.982805 5.776884 45 H 4.826549 5.503552 7.206816 6.318186 4.271949 46 H 5.799921 6.801973 8.358382 6.287427 3.970994 47 H 5.429650 6.936461 8.818254 7.500030 5.133417 48 H 6.718188 8.072324 9.856940 7.990551 5.625197 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246662 4.715715 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371370 6.436865 6.187915 4.651682 4.332073 47 H 4.720075 6.816391 6.074730 4.766622 4.906484 48 H 3.315715 5.103956 4.705246 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628822407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6230297646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2544 2475. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2978 2430. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 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 0.000000107 0.000005776 0.000002248 2 9 0.000002920 0.000004354 0.000002039 3 9 -0.000002812 -0.000002488 -0.000001300 4 8 -0.000001097 -0.000001359 -0.000000657 5 7 0.000004916 -0.000001223 0.000000075 6 7 0.000004747 -0.000003842 -0.000000971 7 7 0.000007482 -0.000003148 -0.000000247 8 7 -0.000001488 0.000001299 0.000000329 9 7 -0.000003630 -0.000007538 -0.000003318 10 6 0.000006297 -0.000004819 -0.000001114 11 6 0.000006423 -0.000000877 0.000000377 12 6 0.000003136 0.000000552 0.000000592 13 6 0.000000302 0.000000755 0.000000352 14 6 -0.000001167 0.000003222 0.000001126 15 6 -0.000004114 0.000003430 0.000000856 16 6 -0.000000902 0.000003197 0.000001138 17 6 -0.000000263 0.000004084 0.000001539 18 6 -0.000001104 0.000001761 0.000000561 19 6 -0.000003402 -0.000005847 -0.000002863 20 6 -0.000001639 -0.000000224 -0.000000289 21 6 -0.000000862 -0.000000029 -0.000000066 22 6 -0.000001276 -0.000001927 -0.000000936 23 6 -0.000002636 -0.000004048 -0.000001829 24 6 -0.000003492 -0.000004263 -0.000001942 25 6 -0.000002894 -0.000002395 -0.000001265 26 6 0.000000161 0.000000858 0.000000359 27 6 -0.000001267 -0.000000909 -0.000000536 28 6 -0.000001415 -0.000000778 -0.000000435 29 6 -0.000000076 0.000001007 0.000000371 30 6 0.000001391 0.000002763 0.000001195 31 6 0.000001419 0.000002675 0.000001209 32 1 0.000006690 -0.000006805 -0.000001855 33 1 0.000006952 0.000000894 0.000001196 34 1 -0.000001345 -0.000001190 -0.000000625 35 1 -0.000000139 0.000004832 0.000001854 36 1 0.000000140 0.000004949 0.000001942 37 1 0.000000166 0.000001615 0.000000649 38 1 -0.000000790 -0.000001691 -0.000000765 39 1 -0.000004504 -0.000005886 -0.000002835 40 1 -0.000003557 -0.000002541 -0.000001419 41 1 -0.000002361 -0.000002310 -0.000001185 42 1 -0.000000218 0.000001036 0.000000381 43 1 0.000002436 0.000004198 0.000001924 44 1 0.000004117 0.000002368 0.000001403 45 1 0.000003189 0.000000082 0.000000424 46 1 -0.000005139 0.000001786 0.000000082 47 1 -0.000005082 0.000005105 0.000001375 48 1 -0.000004318 0.000003539 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007538 RMS 0.000002833 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 0.000000037 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= 1.02D-10 DEPred=-2.05D-12 R=-4.98D+01 Trust test=-4.98D+01 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.13066588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 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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 0.000033 0.000004 NO Predicted change in Energy=-1.787462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902636 8.103273 6.707127 2 9 0 -1.697537 11.031076 3.033332 3 9 0 2.321366 9.169080 -0.074004 4 8 0 1.177219 8.315191 4.492718 5 7 0 1.079594 11.286778 4.980639 6 7 0 2.365609 11.070309 5.324536 7 7 0 2.158120 13.025401 4.211696 8 7 0 -0.480596 7.326322 6.511783 9 7 0 3.577262 4.015173 12.028425 10 6 0 2.968219 12.140230 4.843155 11 6 0 0.976816 12.448667 4.315902 12 6 0 0.046938 10.313840 5.240965 13 6 0 0.063464 9.133601 4.239661 14 6 0 -1.258228 8.319400 4.395988 15 6 0 -1.262765 7.089752 3.487162 16 6 0 -1.428026 7.895489 5.824424 17 6 0 -2.170558 7.374854 8.072370 18 6 0 -0.877252 7.027808 7.795488 19 6 0 2.820838 4.525243 11.312944 20 6 0 0.069062 6.385242 8.712452 21 6 0 -0.209560 6.270290 10.078505 22 6 0 0.686217 5.659424 10.933965 23 6 0 1.889848 5.153208 10.432470 24 6 0 2.181556 5.265174 9.070344 25 6 0 1.275844 5.875783 8.223210 26 6 0 0.192925 9.629565 2.812041 27 6 0 1.221433 9.171282 1.995193 28 6 0 1.317936 9.627579 0.693812 29 6 0 0.424516 10.533197 0.153494 30 6 0 -0.603793 11.000376 0.960249 31 6 0 -0.697579 10.542479 2.259122 32 1 0 4.028989 12.289529 4.958759 33 1 0 0.036839 12.824729 3.947839 34 1 0 0.991241 7.853602 5.328397 35 1 0 -2.085155 8.975312 4.125429 36 1 0 -2.727374 7.232260 8.982113 37 1 0 -1.127923 6.671714 10.482407 38 1 0 0.464196 5.577249 11.987850 39 1 0 3.110987 4.872932 8.683944 40 1 0 1.495157 5.957228 7.169213 41 1 0 1.937575 8.464191 2.381875 42 1 0 0.535070 10.864592 -0.868047 43 1 0 -1.328195 11.713702 0.596335 44 1 0 -0.907529 10.831551 5.209673 45 1 0 0.199282 9.921133 6.243410 46 1 0 -0.412469 6.452164 3.721728 47 1 0 -2.178396 6.518455 3.627669 48 1 0 -1.197903 7.387586 2.442193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646905 4.215455 4.784679 0.000000 5 N 5.382715 3.401448 5.619259 3.012960 0.000000 6 N 6.202360 4.664795 5.723712 3.113659 1.348688 7 N 7.487709 4.497996 5.767589 4.819463 2.185704 8 N 2.551095 5.225492 7.390491 2.793356 4.523694 9 N 9.328335 12.568138 13.213963 9.002068 10.430046 10 C 7.364669 5.125911 5.781402 4.238091 2.077062 11 C 6.296869 3.287357 5.642233 4.142107 1.342544 12 C 3.966891 2.903664 5.893420 2.414955 1.442483 13 C 3.993459 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822638 15 C 3.752942 3.991118 5.463654 2.909702 5.033106 16 C 1.731130 4.206511 7.104325 2.955823 4.301276 17 C 1.711847 6.243686 9.474178 4.990566 5.951927 18 C 2.538372 6.275122 8.760429 4.097132 5.467307 19 C 8.171536 11.458340 12.307611 7.973749 9.425942 20 C 3.975418 7.546990 9.488121 4.770626 6.242809 21 C 4.688142 8.632127 10.857348 6.107846 7.267414 22 C 6.059573 9.846671 11.669052 6.984543 8.201460 23 C 6.748997 10.107716 11.256085 6.766582 8.246191 24 C 6.283996 9.205352 9.943799 5.591597 7.362046 25 C 4.971913 7.896384 8.987919 4.458364 6.311232 26 C 5.204205 2.363694 3.615463 2.349699 2.869731 27 C 6.352236 3.613440 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602895 29 C 7.741097 3.611712 2.347469 4.931022 4.929335 30 C 6.834069 2.344119 3.602760 4.781272 4.367993 31 C 5.531433 1.355745 4.055088 3.669419 3.334514 32 H 8.284259 6.171229 6.162945 4.913772 3.115271 33 H 6.208570 2.657363 5.895597 4.683300 2.125866 34 H 4.138298 4.753230 5.717137 0.972631 3.451875 35 H 2.844976 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132991 10.547716 6.047582 6.851563 37 H 4.410409 8.649695 11.382981 6.625034 7.512749 38 H 6.752954 10.705172 12.721582 8.011350 9.059715 39 H 7.106797 9.642306 9.786830 5.758036 7.679742 40 H 4.915243 7.283045 7.966355 3.581159 5.776387 41 H 6.501208 4.497481 2.583701 2.248555 3.931502 42 H 8.765043 4.498112 2.587686 5.970729 5.889133 43 H 7.270202 2.557605 4.499306 5.745326 5.020143 44 H 3.696799 2.323873 6.411461 3.345485 2.051426 45 H 3.625127 3.890308 6.706605 2.569111 2.057796 46 H 4.223707 4.805385 5.409535 2.567568 5.213886 47 H 3.538253 4.576922 6.401255 3.903424 5.931436 48 H 4.648439 3.724796 4.678699 3.272049 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850555 6.688253 0.000000 9 N 9.807403 12.012470 7.606790 0.000000 10 C 1.318938 1.355924 6.152427 10.863497 0.000000 11 C 2.201354 1.318697 5.760587 11.720458 2.082982 12 C 2.440383 3.587347 3.289154 9.909894 3.468117 13 C 3.198072 4.419782 2.953777 9.960417 4.223934 14 C 4.643479 5.818234 2.463231 10.008118 5.715029 15 C 5.690860 6.889074 3.133064 10.287471 6.726609 16 C 4.972025 6.463539 1.301551 8.865629 6.189320 17 C 6.464038 8.097589 2.300816 7.744369 7.716454 18 C 5.741391 7.617623 1.376351 6.843714 7.045621 19 C 8.882914 11.095928 6.465034 1.159422 9.993394 20 C 6.221090 8.289312 2.455748 5.377766 7.516412 21 C 7.229931 9.255101 3.729634 4.819518 8.483122 22 C 7.972686 10.080328 4.867822 3.501363 9.181848 23 C 7.831311 10.037004 5.070820 2.586418 9.012314 24 C 6.911190 9.155771 4.228667 3.501534 8.108906 25 C 6.047562 8.245466 2.849233 4.820586 7.316570 26 C 3.620626 4.165661 4.409835 11.310033 4.258066 27 C 3.999996 4.543622 5.167239 11.523937 4.469542 28 C 4.962127 4.962521 6.509938 12.848233 5.123856 29 C 5.549416 5.068083 7.178518 13.908214 5.571885 30 C 5.279133 4.722373 6.658332 13.739680 5.397731 31 C 4.365604 4.258223 5.336280 12.502771 4.761104 32 H 2.094546 2.144705 6.883434 10.892621 1.077444 33 H 3.224353 2.147027 6.088845 12.467507 3.140560 34 H 3.498015 5.418130 1.960799 8.143182 4.745427 35 H 5.063218 5.866520 3.314885 10.914361 6.005700 36 H 7.351664 8.954632 3.340567 7.705719 8.582477 37 H 7.626010 9.512584 4.075954 5.620156 8.859131 38 H 8.842445 10.900134 5.825735 3.483232 10.019456 39 H 7.088631 9.347284 4.861777 3.484066 8.221049 40 H 5.504917 7.690611 2.492034 5.631934 6.768306 41 H 3.954026 4.919504 4.919191 10.748872 4.542399 42 H 6.460750 5.753884 8.246989 14.916047 6.337610 43 H 6.034404 5.190932 7.413505 14.629543 6.056119 44 H 3.283844 3.899634 3.763561 10.633519 4.107116 45 H 2.618761 4.195402 2.695793 8.930706 3.814724 46 H 5.622631 7.074988 2.924587 9.531951 6.711240 47 H 6.651821 7.841353 3.442861 10.486502 7.718122 48 H 5.879539 6.795513 4.132777 11.228143 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866900 3.896908 2.549992 1.529058 0.000000 16 C 5.365663 2.892121 2.503785 1.499654 2.477765 17 C 7.054119 4.644543 4.772180 3.903882 4.682894 18 C 6.703044 4.263534 4.238303 3.656495 4.325983 19 C 10.730315 8.835797 8.880957 8.881368 9.192137 20 C 7.544455 5.242671 5.249702 4.912691 5.438176 21 C 8.531555 6.310141 6.508854 6.131033 6.725069 22 C 9.485622 7.381227 7.567788 7.321304 7.829383 23 C 9.563982 7.548521 7.584859 7.508281 7.869338 24 C 8.698200 6.686536 6.541142 6.558203 6.809138 25 C 7.652403 5.486378 5.286956 5.200040 5.508939 26 C 3.289897 2.527690 1.516852 2.516200 3.004242 27 C 4.023280 3.635920 2.525856 3.555029 3.567909 28 C 4.603742 4.771058 3.793516 4.696175 4.572022 29 C 4.615161 5.106177 4.334281 5.072601 5.081100 30 C 3.981995 4.383984 3.832053 4.406838 4.702395 31 C 3.266114 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118825 6.635759 7.563461 33 H 1.077242 2.824330 3.702742 4.709143 5.898404 34 H 4.705313 2.636688 1.919508 2.479207 3.009013 35 H 4.634237 2.753525 2.157469 1.089601 2.153844 36 H 7.918677 5.584723 5.821918 4.936883 5.688574 37 H 8.707979 6.489845 6.815583 6.306850 7.009022 38 H 10.312029 8.254081 8.534791 8.253636 8.805212 39 H 9.001457 7.130636 6.869668 7.025294 7.144966 40 H 7.109770 4.979512 4.552072 4.566373 4.737747 41 H 4.532060 3.894882 2.722456 3.780313 3.654164 42 H 5.438545 6.153181 5.413634 6.115880 6.037340 43 H 4.437165 5.042141 4.676266 5.095443 5.453630 44 H 2.639062 1.086283 2.183297 2.663828 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183948 4.175126 2.772160 2.157894 1.088367 47 H 6.752514 4.686127 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191997 5.722688 10.257942 6.734673 27 C 4.828073 7.187825 6.530113 10.533957 7.362849 28 C 6.071542 8.466846 7.874736 11.876806 8.739052 29 C 6.522949 8.911685 8.507786 12.898496 9.517754 30 C 5.829227 8.135197 7.910535 12.682025 9.047036 31 C 4.500166 6.782136 6.560225 11.426202 7.714651 32 H 7.059460 8.501940 7.733300 10.105416 8.039393 33 H 5.474012 7.182305 7.017425 11.440144 8.010591 34 H 2.469950 4.213735 3.203083 7.088033 3.802411 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718414 2.721980 4.570541 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876083 4.619404 2.667717 3.397234 40 H 3.756369 4.032718 2.677067 4.580231 2.144418 41 H 4.847869 7.102474 6.268465 9.800993 6.920229 42 H 7.580138 9.971447 9.579791 13.920799 10.586204 43 H 6.474692 8.684830 8.601671 13.554856 9.808984 44 H 3.044552 4.662513 4.599545 9.535207 5.743941 45 H 2.631903 3.929984 3.455315 7.854194 4.314586 46 H 2.745155 4.782292 4.140400 8.473127 5.014348 47 H 2.699076 4.526460 4.395808 9.382361 5.560920 48 H 3.427887 5.713590 5.374944 10.150543 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015498 9.053783 8.999348 7.884727 6.674155 27 C 8.706516 9.618796 9.369063 8.138628 7.046380 28 C 10.083506 11.000275 10.732593 9.483813 8.412466 29 C 10.820364 11.833879 11.693966 10.504736 9.356099 30 C 10.279676 11.387050 11.407480 10.316218 9.085433 31 C 8.923705 10.050474 10.126335 9.084719 7.825778 32 H 8.967069 9.530765 9.244702 8.346239 7.705361 33 H 8.978110 10.028422 10.214515 9.380125 8.252381 34 H 5.149012 6.027425 5.843902 4.703082 3.517487 35 H 6.802508 8.064228 8.377822 7.511467 6.139642 36 H 2.909785 4.235109 5.267327 5.289122 4.294382 37 H 1.080588 2.125969 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863086 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286223 9.086850 8.704997 7.418144 6.423312 42 H 11.894919 12.899771 12.734089 11.525451 10.396534 43 H 10.990615 12.148198 12.253385 11.212078 9.951459 44 H 6.708039 7.877718 8.206492 7.445252 6.197432 45 H 5.310721 6.356145 6.568055 5.796458 4.630708 46 H 6.362615 7.338386 7.212629 6.061816 4.842103 47 H 6.749162 7.894675 8.044864 7.085380 5.784791 48 H 7.780645 8.868294 8.852750 7.736780 6.467235 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138015 5.136980 5.711879 6.258394 6.254012 33 H 3.394625 4.308569 4.738320 4.449548 3.558704 34 H 3.181729 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234984 8.256508 9.528800 9.938567 9.113649 37 H 8.326345 9.154240 10.513608 11.135869 10.472990 38 H 10.034456 10.646298 12.028688 12.830237 12.335270 39 H 8.100610 8.172246 9.469103 10.584153 10.535684 40 H 5.845238 6.097175 7.445381 8.444293 8.269835 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668827 6.124739 5.451741 46 H 3.360046 3.611670 4.716549 5.485223 5.324341 47 H 3.995925 4.610998 5.522545 5.912969 5.448130 48 H 2.664143 3.038842 3.795240 4.214885 3.949858 31 32 33 34 35 31 C 0.000000 32 H 5.716701 0.000000 33 H 2.932542 4.152789 0.000000 34 H 4.416178 5.389062 5.246802 0.000000 35 H 2.804369 7.004372 4.399138 3.488492 0.000000 36 H 7.763777 9.349427 8.016265 5.250125 5.199813 37 H 9.098925 9.416171 9.050792 5.696625 6.828911 38 H 10.984143 10.352322 10.832838 7.057469 8.936648 39 H 9.376955 8.350188 9.752546 4.963609 8.038002 40 H 7.066938 7.169689 7.724410 2.690496 5.584987 41 H 3.358331 5.064341 5.007927 3.154419 4.414021 42 H 3.376739 6.941872 5.223326 6.904352 5.947249 43 H 2.129389 6.932657 3.785535 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533780 2.451125 45 H 4.130978 4.682551 3.704984 2.395648 3.255622 46 H 4.353296 7.438523 6.392386 2.552610 3.054035 47 H 4.500946 8.579553 6.691702 3.836886 2.508506 48 H 3.199562 7.594903 5.775300 3.652355 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263479 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768866 4.285825 4.942320 2.465971 0.000000 41 H 8.175729 8.844709 10.138049 7.347796 5.422103 42 H 10.993773 12.213869 13.900903 11.566152 9.465809 43 H 9.610530 11.099377 13.062746 11.485290 9.182104 44 H 5.522502 6.719713 8.685217 7.982742 5.776826 45 H 4.826577 5.503571 7.206809 6.318114 4.271878 46 H 5.799913 6.801975 8.358397 6.287473 3.971040 47 H 5.429638 6.936456 8.818264 7.500082 5.133469 48 H 6.718182 8.072324 9.856950 7.990586 5.625230 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657838 6.246669 4.715722 0.000000 45 H 4.478369 7.181622 6.118491 1.767061 0.000000 46 H 3.371374 6.436877 6.187925 4.651677 4.332074 47 H 4.720075 6.816397 6.074736 4.766617 4.906493 48 H 3.315710 5.103965 4.705258 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633318647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234793780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000020 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3327 2859. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000154 0.000005768 0.000002273 2 9 0.000002935 0.000004327 0.000002033 3 9 -0.000002830 -0.000002478 -0.000001279 4 8 -0.000001081 -0.000001378 -0.000000664 5 7 0.000004750 -0.000001316 0.000000031 6 7 0.000004564 -0.000003706 -0.000000796 7 7 0.000007541 -0.000003131 -0.000000446 8 7 -0.000001391 0.000001289 0.000000292 9 7 -0.000003652 -0.000007555 -0.000003349 10 6 0.000006323 -0.000004754 -0.000001118 11 6 0.000006574 -0.000000998 0.000000477 12 6 0.000003258 0.000000649 0.000000624 13 6 0.000000177 0.000000802 0.000000330 14 6 -0.000001147 0.000003168 0.000001084 15 6 -0.000004098 0.000003425 0.000000807 16 6 -0.000000965 0.000003293 0.000001129 17 6 -0.000000252 0.000004168 0.000001608 18 6 -0.000001134 0.000001706 0.000000546 19 6 -0.000003220 -0.000005939 -0.000002687 20 6 -0.000001639 -0.000000234 -0.000000278 21 6 -0.000000878 0.000000018 -0.000000110 22 6 -0.000001416 -0.000001865 -0.000000866 23 6 -0.000002668 -0.000004038 -0.000001864 24 6 -0.000003462 -0.000004263 -0.000002099 25 6 -0.000002977 -0.000002372 -0.000001280 26 6 0.000000163 0.000000805 0.000000323 27 6 -0.000001362 -0.000000861 -0.000000460 28 6 -0.000001332 -0.000000812 -0.000000523 29 6 -0.000000124 0.000001018 0.000000411 30 6 0.000001310 0.000002772 0.000001266 31 6 0.000001479 0.000002608 0.000001182 32 1 0.000006684 -0.000006806 -0.000001827 33 1 0.000006963 0.000000890 0.000001159 34 1 -0.000001369 -0.000001199 -0.000000638 35 1 -0.000000092 0.000004813 0.000001858 36 1 0.000000136 0.000004927 0.000001929 37 1 0.000000195 0.000001624 0.000000637 38 1 -0.000000768 -0.000001691 -0.000000751 39 1 -0.000004495 -0.000005923 -0.000002826 40 1 -0.000003574 -0.000002553 -0.000001428 41 1 -0.000002332 -0.000002319 -0.000001165 42 1 -0.000000206 0.000001034 0.000000357 43 1 0.000002445 0.000004187 0.000001908 44 1 0.000004179 0.000002404 0.000001447 45 1 0.000003170 0.000000055 0.000000403 46 1 -0.000005137 0.000001782 0.000000080 47 1 -0.000005087 0.000005121 0.000001390 48 1 -0.000004313 0.000003540 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007555 RMS 0.000002834 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 0.000000036 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= -8.28D-11 DEPred=-1.79D-11 R= 4.63D+00 Trust test= 4.63D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.29901805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 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3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.826765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103304 6.707142 2 9 0 -1.697555 11.031062 3.033306 3 9 0 2.321383 9.169072 -0.073989 4 8 0 1.177221 8.315221 4.492736 5 7 0 1.079576 11.286799 4.980645 6 7 0 2.365579 11.070347 5.324601 7 7 0 2.158126 13.025402 4.211688 8 7 0 -0.480595 7.326326 6.511785 9 7 0 3.577259 4.015121 12.028394 10 6 0 2.968203 12.140254 4.843209 11 6 0 0.976821 12.448666 4.315867 12 6 0 0.046914 10.313864 5.240959 13 6 0 0.063459 9.133617 4.239665 14 6 0 -1.258227 8.319404 4.395991 15 6 0 -1.262749 7.089751 3.487173 16 6 0 -1.428023 7.895500 5.824430 17 6 0 -2.170545 7.374882 8.072383 18 6 0 -0.877246 7.027820 7.795493 19 6 0 2.820837 4.525203 11.312920 20 6 0 0.069068 6.385242 8.712451 21 6 0 -0.209539 6.270308 10.078508 22 6 0 0.686236 5.659429 10.933961 23 6 0 1.889849 5.153182 10.432454 24 6 0 2.181541 5.265131 9.070323 25 6 0 1.275831 5.875753 8.223197 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221439 9.171286 1.995203 28 6 0 1.317944 9.627569 0.693817 29 6 0 0.424517 10.533172 0.153484 30 6 0 -0.603801 11.000349 0.960229 31 6 0 -0.697589 10.542467 2.259107 32 1 0 4.028967 12.289562 4.958852 33 1 0 0.036856 12.824712 3.947755 34 1 0 0.991239 7.853628 5.328412 35 1 0 -2.085159 8.975307 4.125426 36 1 0 -2.727357 7.232296 8.982130 37 1 0 -1.127888 6.671757 10.482420 38 1 0 0.464228 5.577267 11.987850 39 1 0 3.110958 4.872866 8.683914 40 1 0 1.495131 5.957186 7.169196 41 1 0 1.937586 8.464207 2.381897 42 1 0 0.535073 10.864556 -0.868060 43 1 0 -1.328209 11.713664 0.596304 44 1 0 -0.907552 10.831574 5.209648 45 1 0 0.199243 9.921164 6.243409 46 1 0 -0.412446 6.452173 3.721744 47 1 0 -2.178373 6.518444 3.627682 48 1 0 -1.197888 7.387579 2.442202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382690 3.401469 5.619267 3.012949 0.000000 6 N 6.202316 4.664829 5.723772 3.113665 1.348688 7 N 7.487692 4.498028 5.767578 4.819436 2.185705 8 N 2.551095 5.225503 7.390481 2.793354 4.523701 9 N 9.328335 12.568162 13.213936 9.002066 10.430076 10 C 7.364634 5.125950 5.781448 4.238081 2.077062 11 C 6.296861 3.287377 5.642200 4.142078 1.342544 12 C 3.966868 2.903667 5.893422 2.414954 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752957 3.991114 5.463648 2.909705 5.033106 16 C 1.731130 4.206515 7.104321 2.955820 4.301271 17 C 1.711847 6.243690 9.474171 4.990555 5.951909 18 C 2.538372 6.275132 8.760418 4.097125 5.467305 19 C 8.171536 11.458363 12.307586 7.973746 9.425969 20 C 3.975418 7.547005 9.488106 4.770620 6.242817 21 C 4.688143 8.632140 10.857329 6.107833 7.267408 22 C 6.059574 9.846687 11.669030 6.984531 8.201462 23 C 6.748997 10.107737 11.256063 6.766578 8.246213 24 C 6.283995 9.205375 9.943780 5.591602 7.362084 25 C 4.971910 7.896404 8.987904 4.458370 6.311265 26 C 5.204200 2.363694 3.615463 2.349699 2.869741 27 C 6.352232 3.613440 2.343382 2.640544 3.661745 28 C 7.503110 4.066477 1.344111 4.021672 4.602907 29 C 7.741096 3.611711 2.347469 4.931021 4.929354 30 C 6.834067 2.344118 3.602760 4.781272 4.368015 31 C 5.531430 1.355745 4.055088 3.669419 3.334534 32 H 8.284216 6.171273 6.163017 4.913767 3.115271 33 H 6.208579 2.657363 5.895523 4.683262 2.125865 34 H 4.138286 4.753232 5.717133 0.972631 3.451870 35 H 2.844977 2.359893 6.090176 3.348693 4.011227 36 H 2.442323 7.132995 10.547709 6.047571 6.851541 37 H 4.410412 8.649703 11.382962 6.625014 7.512725 38 H 6.752957 10.705187 12.721558 8.011335 9.059709 39 H 7.106795 9.642331 9.786812 5.758049 7.679795 40 H 4.915238 7.283066 7.966344 3.581178 5.776436 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765042 4.498112 2.587686 5.970728 5.889153 43 H 7.270202 2.557605 4.499306 5.745326 5.020168 44 H 3.696791 2.323868 6.411454 3.345486 2.051427 45 H 3.625085 3.890306 6.706612 2.569115 2.057795 46 H 4.223722 4.805380 5.409524 2.567571 5.213882 47 H 3.538276 4.576919 6.401250 3.903426 5.931437 48 H 4.648452 3.724788 4.678696 3.272056 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850547 6.688256 0.000000 9 N 9.807407 12.012493 7.606788 0.000000 10 C 1.318938 1.355924 6.152419 10.863499 0.000000 11 C 2.201353 1.318697 5.760598 11.720496 2.082982 12 C 2.440382 3.587346 3.289171 9.909933 3.468117 13 C 3.198087 4.419774 2.953781 9.960426 4.223941 14 C 4.643486 5.818234 2.463229 10.008114 5.715034 15 C 5.690874 6.889068 3.133051 10.287443 6.726617 16 C 4.972011 6.463536 1.301552 8.865628 6.189308 17 C 6.463991 8.097575 2.300816 7.744370 7.716415 18 C 5.741362 7.617619 1.376351 6.843714 7.045597 19 C 8.882913 11.095948 6.465032 1.159422 9.993392 20 C 6.221069 8.289315 2.455748 5.377765 7.516394 21 C 7.229885 9.255091 3.729632 4.819519 8.483081 22 C 7.972649 10.080326 4.867821 3.501363 9.181815 23 C 7.831304 10.037019 5.070819 2.586418 9.012307 24 C 6.911211 9.155801 4.228665 3.501534 8.108924 25 C 6.047578 8.245491 2.849232 4.820586 7.316584 26 C 3.620668 4.165661 4.409836 11.310036 4.258096 27 C 4.000047 4.543611 5.167234 11.523925 4.469574 28 C 4.962187 4.962518 6.509932 12.848219 5.123904 29 C 5.549480 5.068099 7.178515 13.908208 5.571945 30 C 5.279191 4.722401 6.658334 13.739686 5.397790 31 C 4.365651 4.258245 5.336284 12.502781 4.761150 32 H 2.094545 2.144705 6.883420 10.892605 1.077444 33 H 3.224353 2.147027 6.088864 12.467561 3.140560 34 H 3.498014 5.418112 1.960795 8.143181 4.745416 35 H 5.063228 5.866530 3.314886 10.914363 6.005712 36 H 7.351608 8.954615 3.340567 7.705720 8.582431 37 H 7.625942 9.512558 4.075952 5.620156 8.859070 38 H 8.842395 10.900123 5.825734 3.483232 10.019410 39 H 7.088677 9.347328 4.861776 3.484065 8.221090 40 H 5.504963 7.690650 2.492032 5.631934 6.768345 41 H 3.954067 4.919479 4.919182 10.748852 4.542417 42 H 6.460816 5.753903 8.246986 14.916038 6.337675 43 H 6.034461 5.190972 7.413508 14.629554 6.056182 44 H 3.283841 3.899639 3.763592 10.633573 4.107116 45 H 2.618748 4.195403 2.695810 8.930755 3.814717 46 H 5.622642 7.074972 2.924572 9.531915 6.711240 47 H 6.651830 7.841351 3.442844 10.486462 7.718128 48 H 5.879565 6.795510 4.132767 11.228115 6.760848 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439417 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866888 3.896907 2.549992 1.529058 0.000000 16 C 5.365665 2.892121 2.503783 1.499654 2.477765 17 C 7.054119 4.644534 4.772174 3.903883 4.682899 18 C 6.703054 4.263543 4.238303 3.656494 4.325976 19 C 10.730350 8.835833 8.880965 8.881364 9.192111 20 C 7.544473 5.242691 5.249705 4.912689 5.438161 21 C 8.531565 6.310150 6.508852 6.131031 6.725060 22 C 9.485639 7.381244 7.567789 7.321301 7.829369 23 C 9.564013 7.548554 7.584866 7.508277 7.869314 24 C 8.698240 6.686581 6.541155 6.558198 6.809107 25 C 7.652438 5.486420 5.286969 5.200036 5.508911 26 C 3.289879 2.527691 1.516852 2.516199 3.004239 27 C 4.023250 3.635921 2.525855 3.555028 3.567906 28 C 4.603716 4.771060 3.793516 4.696174 4.572017 29 C 4.615148 5.106181 4.334281 5.072599 5.081092 30 C 3.981997 4.383988 3.832053 4.406836 4.702387 31 C 3.266115 3.081881 2.546893 3.134103 3.707937 32 H 3.123194 4.454179 5.118835 6.635766 7.563474 33 H 1.077242 2.824330 3.702716 4.709135 5.898380 34 H 4.705298 2.636694 1.919509 2.479204 3.009008 35 H 4.634243 2.753522 2.157468 1.089601 2.153845 36 H 7.918678 5.584711 5.821911 4.936883 5.688581 37 H 8.707976 6.489839 6.815573 6.306848 7.009021 38 H 10.312041 8.254092 8.534787 8.253634 8.805201 39 H 9.001507 7.130691 6.869687 7.025289 7.144929 40 H 7.109813 4.979565 4.552092 4.566368 4.737710 41 H 4.532022 3.894882 2.722456 3.780313 3.654163 42 H 5.438533 6.153184 5.413634 6.115878 6.037332 43 H 4.437177 5.042145 4.676266 5.095441 5.453621 44 H 2.639070 1.086283 2.183298 2.663834 4.134529 45 H 3.272356 1.087347 2.157234 2.846543 4.213213 46 H 6.183929 4.175126 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818469 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828070 7.187818 6.530106 10.533946 7.362840 28 C 6.071539 8.466841 7.874729 11.876792 8.739043 29 C 6.522947 8.911683 8.507783 12.898490 9.517750 30 C 5.829227 8.135197 7.910537 12.682030 9.047039 31 C 4.500167 6.782136 6.560228 11.426212 7.714657 32 H 7.059444 8.501888 7.733265 10.105396 8.039360 33 H 5.474022 7.182327 7.017451 11.440195 8.010626 34 H 2.469943 4.213722 3.203074 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718418 2.721980 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847865 7.102465 6.268454 9.800973 6.920215 42 H 7.580136 9.971445 9.579788 13.920790 10.586199 43 H 6.474693 8.684833 8.601676 13.554867 9.808991 44 H 3.044566 4.662523 4.599572 9.535258 5.743978 45 H 2.631892 3.929960 3.455319 7.854241 4.314610 46 H 2.745156 4.782297 4.140391 8.473092 5.014329 47 H 2.699076 4.526468 4.395799 9.382324 5.560900 48 H 3.427887 5.713594 5.374938 10.150516 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999349 7.884732 6.674160 27 C 8.706503 9.618782 9.369052 8.138622 7.046375 28 C 10.083493 11.000261 10.732580 9.483803 8.412458 29 C 10.820357 11.833873 11.693960 10.504732 9.356096 30 C 10.279677 11.387052 11.407485 10.316225 9.085439 31 C 8.923709 10.050479 10.126344 9.084731 7.825789 32 H 8.967008 9.530710 9.244678 8.346245 7.705365 33 H 8.978143 10.028462 10.214562 9.380173 8.252423 34 H 5.148999 6.027414 5.843899 4.703088 3.517494 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086829 8.704978 7.418130 6.423301 42 H 11.894912 12.899764 12.734082 11.525445 10.396530 43 H 10.990621 12.148206 12.253394 11.212088 9.951468 44 H 6.708068 7.877754 8.206540 7.445308 6.197484 45 H 5.310729 6.356164 6.568097 5.796516 4.630761 46 H 6.362602 7.338367 7.212598 6.061777 4.842068 47 H 6.749151 7.894657 8.044831 7.085336 5.784750 48 H 7.780636 8.868280 8.852727 7.736751 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138055 5.137029 5.711950 6.258476 6.254087 33 H 3.394577 4.308505 4.738251 4.449486 3.558659 34 H 3.181728 3.591586 4.973235 5.854998 5.614894 35 H 2.709740 3.938254 4.876730 4.949923 4.039021 36 H 7.234980 8.256502 9.528795 9.938565 9.113650 37 H 8.326337 9.154224 10.513594 11.135861 10.472989 38 H 10.034451 10.646282 12.028672 12.830229 12.335272 39 H 8.100620 8.172243 9.469095 10.584151 10.535692 40 H 5.845249 6.097175 7.445377 8.444292 8.269842 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899031 4.197834 5.176407 5.237198 4.263603 45 H 3.443741 4.433335 5.668833 6.124744 5.451744 46 H 3.360039 3.611661 4.716538 5.485210 5.324330 47 H 3.995923 4.610995 5.522541 5.912962 5.448124 48 H 2.664140 3.038842 3.795236 4.214876 3.949847 31 32 33 34 35 31 C 0.000000 32 H 5.716756 0.000000 33 H 2.932505 4.152789 0.000000 34 H 4.416178 5.389051 5.246783 0.000000 35 H 2.804370 7.004386 4.399140 3.488490 0.000000 36 H 7.763777 9.349365 8.016291 5.250112 5.199815 37 H 9.098925 9.416087 9.050819 5.696606 6.828914 38 H 10.984146 10.352250 10.832877 7.057455 8.936652 39 H 9.376969 8.350222 9.752598 4.963623 8.038001 40 H 7.066951 7.169723 7.724452 2.690518 5.584985 41 H 3.358331 5.064377 5.007863 3.154414 4.414022 42 H 3.376739 6.941962 5.223266 6.904349 5.947250 43 H 2.129389 6.932735 3.785506 6.532424 4.530594 44 H 2.972097 5.153431 2.541039 3.533791 2.451127 45 H 4.130979 4.682541 3.704995 2.395660 3.255609 46 H 4.353288 7.438528 6.392355 2.552605 3.054035 47 H 4.500942 8.579562 6.691689 3.836879 2.508507 48 H 3.199553 7.594931 5.775266 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175719 8.844687 10.138025 7.347786 5.422099 42 H 10.993771 12.213861 13.900894 11.566147 9.465806 43 H 9.610534 11.099380 13.062753 11.485302 9.182113 44 H 5.522510 6.719729 8.685249 7.982804 5.776883 45 H 4.826550 5.503556 7.206820 6.318186 4.271947 46 H 5.799920 6.801971 8.358381 6.287426 3.970994 47 H 5.429649 6.936458 8.818252 7.500029 5.133417 48 H 6.718188 8.072323 9.856939 7.990551 5.625197 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246662 4.715716 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371368 6.436864 6.187914 4.651682 4.332074 47 H 4.720074 6.816390 6.074729 4.766623 4.906484 48 H 3.315714 5.103955 4.705245 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628581411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6230056645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000023 0.000013 -0.000013 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3459 3289. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3023 764. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000106 0.000005791 0.000002230 2 9 0.000002921 0.000004359 0.000002030 3 9 -0.000002803 -0.000002486 -0.000001319 4 8 -0.000001116 -0.000001323 -0.000000617 5 7 0.000004984 -0.000001156 0.000000094 6 7 0.000004762 -0.000003858 -0.000001017 7 7 0.000007349 -0.000003090 -0.000000245 8 7 -0.000001543 0.000001291 0.000000349 9 7 -0.000003687 -0.000007489 -0.000003373 10 6 0.000006326 -0.000004937 -0.000001031 11 6 0.000006459 -0.000000900 0.000000327 12 6 0.000003161 0.000000511 0.000000604 13 6 0.000000334 0.000000708 0.000000289 14 6 -0.000001170 0.000003280 0.000001163 15 6 -0.000004141 0.000003439 0.000000878 16 6 -0.000000905 0.000003135 0.000001151 17 6 -0.000000279 0.000004057 0.000001512 18 6 -0.000001052 0.000001779 0.000000549 19 6 -0.000003228 -0.000005981 -0.000002686 20 6 -0.000001643 -0.000000217 -0.000000267 21 6 -0.000000868 -0.000000026 -0.000000100 22 6 -0.000001363 -0.000001878 -0.000000932 23 6 -0.000002691 -0.000004009 -0.000001902 24 6 -0.000003494 -0.000004252 -0.000002027 25 6 -0.000002895 -0.000002385 -0.000001277 26 6 0.000000179 0.000000884 0.000000348 27 6 -0.000001261 -0.000000912 -0.000000526 28 6 -0.000001407 -0.000000799 -0.000000383 29 6 -0.000000082 0.000001030 0.000000336 30 6 0.000001388 0.000002764 0.000001203 31 6 0.000001404 0.000002688 0.000001218 32 1 0.000006702 -0.000006782 -0.000001862 33 1 0.000006962 0.000000890 0.000001194 34 1 -0.000001325 -0.000001202 -0.000000617 35 1 -0.000000151 0.000004830 0.000001855 36 1 0.000000147 0.000004959 0.000001953 37 1 0.000000176 0.000001616 0.000000658 38 1 -0.000000781 -0.000001697 -0.000000733 39 1 -0.000004487 -0.000005898 -0.000002832 40 1 -0.000003554 -0.000002547 -0.000001400 41 1 -0.000002373 -0.000002294 -0.000001198 42 1 -0.000000220 0.000001034 0.000000376 43 1 0.000002435 0.000004193 0.000001924 44 1 0.000004053 0.000002365 0.000001384 45 1 0.000003197 0.000000100 0.000000416 46 1 -0.000005132 0.000001780 0.000000084 47 1 -0.000005076 0.000005098 0.000001368 48 1 -0.000004319 0.000003537 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007489 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000038 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= 1.07D-10 DEPred=-1.83D-11 R=-5.87D+00 Trust test=-5.87D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.31344964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14625 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 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0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.696016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103274 6.707128 2 9 0 -1.697538 11.031075 3.033331 3 9 0 2.321368 9.169081 -0.074004 4 8 0 1.177219 8.315191 4.492719 5 7 0 1.079593 11.286779 4.980640 6 7 0 2.365608 11.070310 5.324539 7 7 0 2.158120 13.025402 4.211696 8 7 0 -0.480597 7.326322 6.511783 9 7 0 3.577262 4.015172 12.028424 10 6 0 2.968218 12.140231 4.843158 11 6 0 0.976816 12.448667 4.315902 12 6 0 0.046937 10.313840 5.240965 13 6 0 0.063464 9.133601 4.239661 14 6 0 -1.258228 8.319400 4.395987 15 6 0 -1.262765 7.089751 3.487162 16 6 0 -1.428026 7.895489 5.824424 17 6 0 -2.170557 7.374855 8.072370 18 6 0 -0.877252 7.027808 7.795488 19 6 0 2.820838 4.525242 11.312943 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209558 6.270292 10.078505 22 6 0 0.686219 5.659426 10.933965 23 6 0 1.889848 5.153207 10.432470 24 6 0 2.181555 5.265170 9.070343 25 6 0 1.275843 5.875780 8.223209 26 6 0 0.192925 9.629564 2.812041 27 6 0 1.221433 9.171282 1.995194 28 6 0 1.317937 9.627579 0.693812 29 6 0 0.424517 10.533196 0.153494 30 6 0 -0.603793 11.000375 0.960248 31 6 0 -0.697580 10.542479 2.259121 32 1 0 4.028987 12.289531 4.958763 33 1 0 0.036839 12.824728 3.947837 34 1 0 0.991241 7.853603 5.328397 35 1 0 -2.085155 8.975311 4.125428 36 1 0 -2.727373 7.232263 8.982114 37 1 0 -1.127920 6.671720 10.482408 38 1 0 0.464199 5.577253 11.987850 39 1 0 3.110984 4.872927 8.683942 40 1 0 1.495154 5.957224 7.169212 41 1 0 1.937575 8.464192 2.381876 42 1 0 0.535071 10.864591 -0.868048 43 1 0 -1.328195 11.713701 0.596334 44 1 0 -0.907530 10.831551 5.209673 45 1 0 0.199281 9.921133 6.243409 46 1 0 -0.412469 6.452164 3.721728 47 1 0 -2.178395 6.518454 3.627669 48 1 0 -1.197902 7.387585 2.442193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646905 4.215455 4.784680 0.000000 5 N 5.382713 3.401448 5.619259 3.012960 0.000000 6 N 6.202357 4.664796 5.723714 3.113659 1.348688 7 N 7.487707 4.497997 5.767590 4.819463 2.185704 8 N 2.551095 5.225493 7.390491 2.793356 4.523694 9 N 9.328335 12.568138 13.213962 9.002068 10.430047 10 C 7.364667 5.125912 5.781404 4.238091 2.077062 11 C 6.296867 3.287358 5.642232 4.142106 1.342544 12 C 3.966889 2.903664 5.893420 2.414955 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822639 15 C 3.752943 3.991118 5.463654 2.909702 5.033106 16 C 1.731130 4.206512 7.104325 2.955823 4.301275 17 C 1.711847 6.243685 9.474177 4.990565 5.951925 18 C 2.538372 6.275122 8.760429 4.097132 5.467306 19 C 8.171536 11.458341 12.307610 7.973749 9.425942 20 C 3.975418 7.546990 9.488121 4.770625 6.242809 21 C 4.688142 8.632127 10.857348 6.107845 7.267412 22 C 6.059573 9.846671 11.669051 6.984541 8.201458 23 C 6.748997 10.107716 11.256084 6.766582 8.246191 24 C 6.283996 9.205353 9.943799 5.591597 7.362048 25 C 4.971912 7.896385 8.987919 4.458364 6.311234 26 C 5.204205 2.363694 3.615463 2.349700 2.869732 27 C 6.352236 3.613440 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602895 29 C 7.741097 3.611712 2.347469 4.931022 4.929336 30 C 6.834068 2.344119 3.602760 4.781272 4.367993 31 C 5.531433 1.355745 4.055088 3.669419 3.334515 32 H 8.284257 6.171231 6.162947 4.913772 3.115271 33 H 6.208568 2.657363 5.895595 4.683299 2.125866 34 H 4.138297 4.753230 5.717137 0.972631 3.451875 35 H 2.844976 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132991 10.547716 6.047581 6.851561 37 H 4.410409 8.649693 11.382980 6.625032 7.512745 38 H 6.752954 10.705172 12.721581 8.011348 9.059712 39 H 7.106797 9.642307 9.786831 5.758037 7.679746 40 H 4.915242 7.283046 7.966356 3.581161 5.776391 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765043 4.498112 2.587686 5.970729 5.889133 43 H 7.270202 2.557605 4.499306 5.745327 5.020143 44 H 3.696797 2.323873 6.411461 3.345485 2.051426 45 H 3.625124 3.890308 6.706605 2.569111 2.057796 46 H 4.223708 4.805385 5.409536 2.567568 5.213886 47 H 3.538255 4.576922 6.401255 3.903424 5.931437 48 H 4.648440 3.724796 4.678700 3.272049 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850554 6.688253 0.000000 9 N 9.807403 12.012470 7.606790 0.000000 10 C 1.318938 1.355924 6.152426 10.863497 0.000000 11 C 2.201354 1.318697 5.760587 11.720458 2.082982 12 C 2.440383 3.587346 3.289154 9.909895 3.468117 13 C 3.198072 4.419782 2.953777 9.960417 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690860 6.889074 3.133063 10.287470 6.726610 16 C 4.972025 6.463539 1.301551 8.865629 6.189319 17 C 6.464035 8.097587 2.300816 7.744369 7.716451 18 C 5.741389 7.617622 1.376351 6.843714 7.045619 19 C 8.882913 11.095928 6.465034 1.159422 9.993393 20 C 6.221088 8.289311 2.455748 5.377766 7.516411 21 C 7.229927 9.255098 3.729633 4.819518 8.483118 22 C 7.972683 10.080326 4.867822 3.501363 9.181845 23 C 7.831310 10.037003 5.070820 2.586418 9.012313 24 C 6.911192 9.155773 4.228667 3.501534 8.108908 25 C 6.047563 8.245468 2.849233 4.820586 7.316572 26 C 3.620628 4.165662 4.409835 11.310033 4.258067 27 C 3.999998 4.543623 5.167239 11.523936 4.469543 28 C 4.962129 4.962521 6.509938 12.848233 5.123858 29 C 5.549418 5.068084 7.178518 13.908214 5.571887 30 C 5.279135 4.722374 6.658332 13.739680 5.397733 31 C 4.365605 4.258224 5.336280 12.502771 4.761106 32 H 2.094546 2.144705 6.883434 10.892620 1.077444 33 H 3.224353 2.147026 6.088845 12.467508 3.140560 34 H 3.498015 5.418130 1.960799 8.143182 4.745427 35 H 5.063218 5.866520 3.314885 10.914361 6.005700 36 H 7.351661 8.954629 3.340567 7.705719 8.582474 37 H 7.626005 9.512579 4.075953 5.620156 8.859125 38 H 8.842440 10.900131 5.825735 3.483232 10.019452 39 H 7.088635 9.347287 4.861777 3.484066 8.221053 40 H 5.504922 7.690615 2.492034 5.631934 6.768310 41 H 3.954027 4.919504 4.919191 10.748872 4.542400 42 H 6.460752 5.753885 8.246989 14.916047 6.337612 43 H 6.034405 5.190934 7.413505 14.629543 6.056121 44 H 3.283844 3.899634 3.763562 10.633520 4.107116 45 H 2.618760 4.195401 2.695794 8.930707 3.814723 46 H 5.622632 7.074988 2.924586 9.531950 6.711241 47 H 6.651821 7.841353 3.442860 10.486501 7.718123 48 H 5.879540 6.795513 4.132777 11.228142 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503785 1.499654 2.477765 17 C 7.054117 4.644541 4.772179 3.903882 4.682895 18 C 6.703043 4.263533 4.238303 3.656495 4.325983 19 C 10.730316 8.835798 8.880957 8.881368 9.192137 20 C 7.544454 5.242671 5.249701 4.912691 5.438175 21 C 8.531553 6.310140 6.508854 6.131032 6.725070 22 C 9.485620 7.381226 7.567788 7.321303 7.829383 23 C 9.563983 7.548521 7.584859 7.508281 7.869337 24 C 8.698202 6.686538 6.541142 6.558203 6.809136 25 C 7.652405 5.486380 5.286957 5.200040 5.508938 26 C 3.289897 2.527690 1.516852 2.516200 3.004242 27 C 4.023280 3.635920 2.525856 3.555030 3.567910 28 C 4.603742 4.771058 3.793516 4.696175 4.572023 29 C 4.615161 5.106177 4.334281 5.072601 5.081100 30 C 3.981995 4.383984 3.832053 4.406838 4.702395 31 C 3.266114 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118825 6.635760 7.563462 33 H 1.077242 2.824330 3.702741 4.709143 5.898403 34 H 4.705313 2.636688 1.919508 2.479207 3.009013 35 H 4.634237 2.753525 2.157469 1.089601 2.153844 36 H 7.918675 5.584721 5.821917 4.936883 5.688575 37 H 8.707975 6.489843 6.815581 6.306849 7.009023 38 H 10.312027 8.254079 8.534789 8.253636 8.805212 39 H 9.001461 7.130639 6.869669 7.025294 7.144964 40 H 7.109774 4.979516 4.552074 4.566373 4.737745 41 H 4.532059 3.894882 2.722456 3.780314 3.654165 42 H 5.438545 6.153181 5.413634 6.115880 6.037341 43 H 4.437165 5.042141 4.676266 5.095443 5.453630 44 H 2.639062 1.086283 2.183297 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183948 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257942 6.734673 27 C 4.828073 7.187824 6.530112 10.533957 7.362848 28 C 6.071542 8.466845 7.874735 11.876805 8.739052 29 C 6.522949 8.911685 8.507786 12.898496 9.517754 30 C 5.829227 8.135197 7.910535 12.682025 9.047036 31 C 4.500166 6.782136 6.560224 11.426202 7.714651 32 H 7.059459 8.501937 7.733299 10.105415 8.039391 33 H 5.474012 7.182304 7.017425 11.440145 8.010592 34 H 2.469949 4.213734 3.203083 7.088032 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032718 2.677066 4.580231 2.144418 41 H 4.847869 7.102474 6.268464 9.800992 6.920229 42 H 7.580138 9.971447 9.579791 13.920798 10.586204 43 H 6.474692 8.684830 8.601671 13.554856 9.808984 44 H 3.044552 4.662512 4.599545 9.535208 5.743941 45 H 2.631902 3.929982 3.455314 7.854195 4.314586 46 H 2.745155 4.782293 4.140400 8.473125 5.014347 47 H 2.699077 4.526462 4.395808 9.382360 5.560920 48 H 3.427887 5.713590 5.374944 10.150542 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053782 8.999347 7.884727 6.674155 27 C 8.706515 9.618795 9.369062 8.138628 7.046380 28 C 10.083505 11.000274 10.732592 9.483813 8.412466 29 C 10.820363 11.833879 11.693966 10.504736 9.356099 30 C 10.279675 11.387049 11.407480 10.316219 9.085434 31 C 8.923705 10.050473 10.126335 9.084720 7.825779 32 H 8.967065 9.530761 9.244701 8.346240 7.705362 33 H 8.978108 10.028421 10.214516 9.380127 8.252383 34 H 5.149011 6.027424 5.843902 4.703082 3.517487 35 H 6.802508 8.064228 8.377822 7.511467 6.139642 36 H 2.909786 4.235109 5.267327 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286222 9.086849 8.704996 7.418144 6.423313 42 H 11.894918 12.899771 12.734089 11.525451 10.396535 43 H 10.990614 12.148198 12.253385 11.212079 9.951460 44 H 6.708038 7.877717 8.206493 7.445254 6.197434 45 H 5.310720 6.356144 6.568056 5.796460 4.630710 46 H 6.362615 7.338386 7.212628 6.061814 4.842102 47 H 6.749162 7.894676 8.044863 7.085378 5.784789 48 H 7.780645 8.868294 8.852749 7.736778 6.467234 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138016 5.136982 5.711882 6.258397 6.254015 33 H 3.394624 4.308567 4.738318 4.449546 3.558703 34 H 3.181729 3.591589 4.973239 5.855000 5.614895 35 H 2.709738 3.938253 4.876729 4.949922 4.039020 36 H 7.234984 8.256508 9.528799 9.938567 9.113649 37 H 8.326344 9.154238 10.513607 11.135867 10.472989 38 H 10.034455 10.646297 12.028687 12.830236 12.335269 39 H 8.100611 8.172247 9.469103 10.584154 10.535685 40 H 5.845240 6.097176 7.445382 8.444294 8.269836 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668827 6.124739 5.451742 46 H 3.360046 3.611670 4.716550 5.485223 5.324341 47 H 3.995925 4.610998 5.522546 5.912969 5.448130 48 H 2.664143 3.038843 3.795241 4.214885 3.949858 31 32 33 34 35 31 C 0.000000 32 H 5.716703 0.000000 33 H 2.932541 4.152789 0.000000 34 H 4.416178 5.389062 5.246801 0.000000 35 H 2.804369 7.004373 4.399138 3.488492 0.000000 36 H 7.763776 9.349423 8.016263 5.250124 5.199813 37 H 9.098924 9.416164 9.050790 5.696624 6.828911 38 H 10.984142 10.352316 10.832836 7.057468 8.936648 39 H 9.376956 8.350192 9.752549 4.963610 8.038002 40 H 7.066940 7.169694 7.724413 2.690498 5.584988 41 H 3.358331 5.064343 5.007925 3.154419 4.414021 42 H 3.376739 6.941875 5.223325 6.904352 5.947249 43 H 2.129389 6.932659 3.785535 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533781 2.451125 45 H 4.130978 4.682550 3.704984 2.395648 3.255621 46 H 4.353296 7.438524 6.392385 2.552610 3.054035 47 H 4.500946 8.579553 6.691701 3.836886 2.508506 48 H 3.199561 7.594904 5.775299 3.652355 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175729 8.844707 10.138047 7.347797 5.422104 42 H 10.993773 12.213868 13.900902 11.566153 9.465810 43 H 9.610530 11.099376 13.062745 11.485291 9.182105 44 H 5.522501 6.719710 8.685216 7.982745 5.776829 45 H 4.826575 5.503568 7.206807 6.318117 4.271882 46 H 5.799914 6.801976 8.358397 6.287470 3.971037 47 H 5.429639 6.936457 8.818265 7.500080 5.133466 48 H 6.718182 8.072324 9.856950 7.990585 5.625228 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657838 6.246669 4.715722 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371375 6.436877 6.187925 4.651677 4.332074 47 H 4.720075 6.816398 6.074736 4.766617 4.906492 48 H 3.315711 5.103965 4.705258 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633226973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234702109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000024 -0.000012 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000133 0.000005766 0.000002289 2 9 0.000002927 0.000004324 0.000002045 3 9 -0.000002829 -0.000002482 -0.000001270 4 8 -0.000001060 -0.000001404 -0.000000716 5 7 0.000004605 -0.000001493 0.000000087 6 7 0.000004580 -0.000003648 -0.000000818 7 7 0.000007722 -0.000003173 -0.000000397 8 7 -0.000001401 0.000001286 0.000000315 9 7 -0.000003631 -0.000007575 -0.000003330 10 6 0.000006306 -0.000004629 -0.000001184 11 6 0.000006611 -0.000000981 0.000000474 12 6 0.000003209 0.000000660 0.000000616 13 6 0.000000175 0.000000846 0.000000400 14 6 -0.000001132 0.000003154 0.000001051 15 6 -0.000004093 0.000003414 0.000000803 16 6 -0.000000917 0.000003303 0.000001134 17 6 -0.000000221 0.000004155 0.000001613 18 6 -0.000001164 0.000001720 0.000000542 19 6 -0.000003280 -0.000005894 -0.000002742 20 6 -0.000001635 -0.000000234 -0.000000310 21 6 -0.000000851 0.000000002 -0.000000100 22 6 -0.000001374 -0.000001885 -0.000000862 23 6 -0.000002689 -0.000004030 -0.000001839 24 6 -0.000003465 -0.000004264 -0.000002074 25 6 -0.000002995 -0.000002367 -0.000001270 26 6 0.000000101 0.000000820 0.000000375 27 6 -0.000001331 -0.000000869 -0.000000495 28 6 -0.000001400 -0.000000736 -0.000000579 29 6 -0.000000096 0.000000979 0.000000442 30 6 0.000001367 0.000002738 0.000001248 31 6 0.000001496 0.000002612 0.000001164 32 1 0.000006642 -0.000006817 -0.000001833 33 1 0.000006917 0.000000903 0.000001145 34 1 -0.000001379 -0.000001196 -0.000000636 35 1 -0.000000101 0.000004823 0.000001858 36 1 0.000000140 0.000004931 0.000001913 37 1 0.000000184 0.000001624 0.000000642 38 1 -0.000000765 -0.000001690 -0.000000774 39 1 -0.000004493 -0.000005924 -0.000002828 40 1 -0.000003569 -0.000002555 -0.000001426 41 1 -0.000002313 -0.000002342 -0.000001147 42 1 -0.000000212 0.000001026 0.000000387 43 1 0.000002436 0.000004192 0.000001911 44 1 0.000004215 0.000002403 0.000001446 45 1 0.000003170 0.000000059 0.000000396 46 1 -0.000005141 0.000001788 0.000000080 47 1 -0.000005085 0.000005121 0.000001389 48 1 -0.000004313 0.000003540 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007722 RMS 0.000002834 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 0.000000042 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= -1.26D-10 DEPred=-1.70D-11 R= 7.45D+00 Trust test= 7.45D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.85057569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -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 0.000179 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.919074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103305 6.707143 2 9 0 -1.697557 11.031062 3.033304 3 9 0 2.321383 9.169071 -0.073988 4 8 0 1.177221 8.315223 4.492737 5 7 0 1.079576 11.286800 4.980645 6 7 0 2.365577 11.070348 5.324605 7 7 0 2.158128 13.025401 4.211688 8 7 0 -0.480595 7.326326 6.511786 9 7 0 3.577259 4.015119 12.028392 10 6 0 2.968203 12.140255 4.843213 11 6 0 0.976822 12.448666 4.315864 12 6 0 0.046913 10.313865 5.240959 13 6 0 0.063458 9.133618 4.239666 14 6 0 -1.258227 8.319404 4.395992 15 6 0 -1.262748 7.089751 3.487174 16 6 0 -1.428023 7.895501 5.824431 17 6 0 -2.170544 7.374884 8.072384 18 6 0 -0.877245 7.027821 7.795493 19 6 0 2.820837 4.525201 11.312919 20 6 0 0.069068 6.385242 8.712451 21 6 0 -0.209538 6.270307 10.078508 22 6 0 0.686237 5.659428 10.933960 23 6 0 1.889849 5.153181 10.432453 24 6 0 2.181541 5.265130 9.070322 25 6 0 1.275832 5.875753 8.223196 26 6 0 0.192921 9.629568 2.812041 27 6 0 1.221439 9.171286 1.995204 28 6 0 1.317944 9.627569 0.693817 29 6 0 0.424517 10.533170 0.153484 30 6 0 -0.603802 11.000347 0.960227 31 6 0 -0.697590 10.542466 2.259105 32 1 0 4.028967 12.289563 4.958858 33 1 0 0.036859 12.824711 3.947749 34 1 0 0.991239 7.853630 5.328413 35 1 0 -2.085159 8.975307 4.125427 36 1 0 -2.727356 7.232297 8.982131 37 1 0 -1.127887 6.671756 10.482420 38 1 0 0.464229 5.577266 11.987849 39 1 0 3.110958 4.872865 8.683913 40 1 0 1.495131 5.957186 7.169195 41 1 0 1.937586 8.464208 2.381898 42 1 0 0.535073 10.864554 -0.868061 43 1 0 -1.328210 11.713661 0.596302 44 1 0 -0.907553 10.831577 5.209646 45 1 0 0.199240 9.921167 6.243409 46 1 0 -0.412445 6.452174 3.721745 47 1 0 -2.178373 6.518444 3.627683 48 1 0 -1.197887 7.387579 2.442203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646895 4.215456 4.784678 0.000000 5 N 5.382690 3.401470 5.619268 3.012948 0.000000 6 N 6.202314 4.664832 5.723776 3.113665 1.348688 7 N 7.487692 4.498031 5.767577 4.819434 2.185705 8 N 2.551095 5.225504 7.390481 2.793354 4.523701 9 N 9.328335 12.568164 13.213934 9.002066 10.430077 10 C 7.364632 5.125953 5.781451 4.238080 2.077062 11 C 6.296862 3.287379 5.642197 4.142076 1.342544 12 C 3.966868 2.903667 5.893422 2.414954 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752957 3.991114 5.463648 2.909706 5.033106 16 C 1.731130 4.206516 7.104321 2.955820 4.301271 17 C 1.711847 6.243691 9.474170 4.990555 5.951909 18 C 2.538372 6.275133 8.760417 4.097125 5.467305 19 C 8.171536 11.458365 12.307584 7.973746 9.425970 20 C 3.975418 7.547006 9.488105 4.770620 6.242817 21 C 4.688144 8.632142 10.857328 6.107833 7.267408 22 C 6.059574 9.846689 11.669029 6.984531 8.201463 23 C 6.748997 10.107738 11.256061 6.766578 8.246214 24 C 6.283994 9.205376 9.943778 5.591602 7.362085 25 C 4.971910 7.896405 8.987902 4.458370 6.311266 26 C 5.204200 2.363694 3.615463 2.349699 2.869741 27 C 6.352232 3.613440 2.343382 2.640544 3.661745 28 C 7.503110 4.066477 1.344111 4.021672 4.602908 29 C 7.741096 3.611711 2.347469 4.931021 4.929356 30 C 6.834068 2.344118 3.602760 4.781272 4.368017 31 C 5.531430 1.355745 4.055088 3.669419 3.334536 32 H 8.284214 6.171277 6.163023 4.913766 3.115271 33 H 6.208582 2.657364 5.895517 4.683259 2.125865 34 H 4.138285 4.753232 5.717132 0.972631 3.451869 35 H 2.844977 2.359893 6.090176 3.348693 4.011227 36 H 2.442323 7.132996 10.547709 6.047570 6.851541 37 H 4.410412 8.649705 11.382961 6.625014 7.512726 38 H 6.752957 10.705189 12.721557 8.011334 9.059710 39 H 7.106794 9.642332 9.786809 5.758049 7.679796 40 H 4.915238 7.283067 7.966342 3.581178 5.776437 41 H 6.501202 4.497481 2.583701 2.248554 3.931500 42 H 8.765043 4.498112 2.587686 5.970728 5.889154 43 H 7.270202 2.557605 4.499306 5.745326 5.020170 44 H 3.696792 2.323868 6.411454 3.345486 2.051427 45 H 3.625083 3.890305 6.706612 2.569116 2.057795 46 H 4.223722 4.805380 5.409523 2.567571 5.213882 47 H 3.538276 4.576919 6.401250 3.903426 5.931437 48 H 4.648452 3.724787 4.678696 3.272056 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850545 6.688256 0.000000 9 N 9.807405 12.012493 7.606788 0.000000 10 C 1.318938 1.355924 6.152418 10.863498 0.000000 11 C 2.201353 1.318697 5.760598 11.720498 2.082982 12 C 2.440382 3.587347 3.289172 9.909935 3.468117 13 C 3.198088 4.419774 2.953781 9.960426 4.223941 14 C 4.643487 5.818235 2.463229 10.008113 5.715034 15 C 5.690875 6.889068 3.133051 10.287441 6.726617 16 C 4.972010 6.463536 1.301552 8.865628 6.189308 17 C 6.463988 8.097576 2.300816 7.744370 7.716413 18 C 5.741360 7.617619 1.376351 6.843714 7.045595 19 C 8.882911 11.095948 6.465032 1.159422 9.993390 20 C 6.221067 8.289315 2.455748 5.377765 7.516392 21 C 7.229883 9.255092 3.729632 4.819519 8.483079 22 C 7.972647 10.080326 4.867821 3.501363 9.181813 23 C 7.831303 10.037019 5.070819 2.586418 9.012306 24 C 6.911210 9.155800 4.228665 3.501533 8.108922 25 C 6.047577 8.245490 2.849232 4.820586 7.316583 26 C 3.620671 4.165661 4.409836 11.310036 4.258098 27 C 4.000050 4.543610 5.167234 11.523924 4.469577 28 C 4.962192 4.962518 6.509932 12.848217 5.123908 29 C 5.549484 5.068101 7.178515 13.908207 5.571950 30 C 5.279196 4.722404 6.658334 13.739686 5.397795 31 C 4.365655 4.258247 5.336284 12.502782 4.761153 32 H 2.094545 2.144705 6.883418 10.892602 1.077444 33 H 3.224353 2.147027 6.088865 12.467564 3.140560 34 H 3.498013 5.418110 1.960795 8.143181 4.745414 35 H 5.063228 5.866532 3.314886 10.914363 6.005713 36 H 7.351605 8.954616 3.340567 7.705720 8.582429 37 H 7.625940 9.512559 4.075952 5.620156 8.859068 38 H 8.842392 10.900124 5.825734 3.483232 10.019408 39 H 7.088677 9.347327 4.861775 3.484065 8.221089 40 H 5.504963 7.690649 2.492032 5.631934 6.768343 41 H 3.954070 4.919477 4.919181 10.748850 4.542418 42 H 6.460821 5.753905 8.246985 14.916037 6.337680 43 H 6.034465 5.190976 7.413509 14.629555 6.056187 44 H 3.283840 3.899640 3.763594 10.633576 4.107116 45 H 2.618747 4.195403 2.695811 8.930759 3.814716 46 H 5.622642 7.074970 2.924571 9.531913 6.711240 47 H 6.651831 7.841351 3.442843 10.486460 7.718129 48 H 5.879567 6.795510 4.132767 11.228114 6.760850 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439416 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866888 3.896907 2.549992 1.529058 0.000000 16 C 5.365665 2.892121 2.503783 1.499654 2.477765 17 C 7.054121 4.644534 4.772174 3.903883 4.682899 18 C 6.703055 4.263544 4.238303 3.656494 4.325976 19 C 10.730352 8.835836 8.880966 8.881364 9.192109 20 C 7.544474 5.242693 5.249705 4.912689 5.438160 21 C 8.531567 6.310152 6.508852 6.131031 6.725060 22 C 9.485641 7.381246 7.567789 7.321301 7.829368 23 C 9.564015 7.548556 7.584866 7.508277 7.869312 24 C 8.698241 6.686583 6.541155 6.558198 6.809105 25 C 7.652439 5.486421 5.286969 5.200036 5.508909 26 C 3.289878 2.527691 1.516852 2.516199 3.004238 27 C 4.023247 3.635921 2.525855 3.555028 3.567905 28 C 4.603714 4.771060 3.793516 4.696173 4.572016 29 C 4.615147 5.106181 4.334281 5.072599 5.081091 30 C 3.981997 4.383988 3.832053 4.406836 4.702386 31 C 3.266116 3.081881 2.546893 3.134103 3.707937 32 H 3.123194 4.454179 5.118836 6.635766 7.563474 33 H 1.077242 2.824330 3.702714 4.709135 5.898379 34 H 4.705296 2.636694 1.919509 2.479204 3.009008 35 H 4.634244 2.753522 2.157468 1.089601 2.153845 36 H 7.918679 5.584712 5.821911 4.936883 5.688581 37 H 8.707979 6.489841 6.815574 6.306849 7.009021 38 H 10.312044 8.254094 8.534788 8.253634 8.805200 39 H 9.001508 7.130694 6.869687 7.025288 7.144927 40 H 7.109813 4.979567 4.552093 4.566367 4.737708 41 H 4.532019 3.894882 2.722456 3.780313 3.654163 42 H 5.438533 6.153184 5.413634 6.115878 6.037331 43 H 4.437178 5.042145 4.676266 5.095441 5.453620 44 H 2.639070 1.086283 2.183298 2.663834 4.134529 45 H 3.272356 1.087347 2.157234 2.846542 4.213212 46 H 6.183927 4.175126 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818468 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496361 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828069 7.187818 6.530105 10.533945 7.362839 28 C 6.071539 8.466840 7.874728 11.876791 8.739042 29 C 6.522947 8.911683 8.507783 12.898490 9.517750 30 C 5.829227 8.135198 7.910537 12.682030 9.047039 31 C 4.500167 6.782137 6.560228 11.426213 7.714657 32 H 7.059443 8.501885 7.733262 10.105393 8.039356 33 H 5.474023 7.182330 7.017454 11.440198 8.010629 34 H 2.469943 4.213722 3.203074 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718418 2.721980 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847864 7.102464 6.268453 9.800971 6.920214 42 H 7.580136 9.971445 9.579788 13.920789 10.586198 43 H 6.474693 8.684833 8.601676 13.554868 9.808991 44 H 3.044567 4.662526 4.599575 9.535262 5.743981 45 H 2.631891 3.929960 3.455320 7.854244 4.314612 46 H 2.745156 4.782297 4.140391 8.473091 5.014328 47 H 2.699076 4.526468 4.395798 9.382322 5.560899 48 H 3.427887 5.713594 5.374938 10.150515 6.475018 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999349 7.884732 6.674160 27 C 8.706502 9.618781 9.369051 8.138621 7.046374 28 C 10.083493 11.000260 10.732579 9.483802 8.412457 29 C 10.820357 11.833872 11.693960 10.504731 9.356096 30 C 10.279678 11.387053 11.407485 10.316225 9.085439 31 C 8.923710 10.050480 10.126344 9.084731 7.825789 32 H 8.967005 9.530707 9.244675 8.346242 7.705362 33 H 8.978147 10.028466 10.214565 9.380175 8.252425 34 H 5.148999 6.027414 5.843899 4.703088 3.517494 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286203 9.086828 8.704977 7.418128 6.423300 42 H 11.894912 12.899763 12.734081 11.525444 10.396529 43 H 10.990622 12.148207 12.253395 11.212088 9.951468 44 H 6.708072 7.877758 8.206544 7.445311 6.197487 45 H 5.310731 6.356167 6.568100 5.796519 4.630764 46 H 6.362601 7.338365 7.212597 6.061775 4.842066 47 H 6.749150 7.894655 8.044829 7.085334 5.784749 48 H 7.780635 8.868279 8.852726 7.736749 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138058 5.137033 5.711955 6.258483 6.254093 33 H 3.394573 4.308500 4.738245 4.449482 3.558656 34 H 3.181728 3.591586 4.973235 5.854998 5.614893 35 H 2.709740 3.938254 4.876730 4.949923 4.039022 36 H 7.234980 8.256501 9.528794 9.938565 9.113650 37 H 8.326337 9.154224 10.513594 11.135861 10.472990 38 H 10.034451 10.646281 12.028672 12.830229 12.335273 39 H 8.100619 8.172241 9.469093 10.584150 10.535692 40 H 5.845248 6.097174 7.445376 8.444291 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197834 5.176406 5.237197 4.263602 45 H 3.443742 4.433335 5.668833 6.124744 5.451744 46 H 3.360039 3.611660 4.716537 5.485209 5.324329 47 H 3.995922 4.610995 5.522540 5.912962 5.448123 48 H 2.664140 3.038842 3.795236 4.214875 3.949846 31 32 33 34 35 31 C 0.000000 32 H 5.716761 0.000000 33 H 2.932503 4.152789 0.000000 34 H 4.416178 5.389050 5.246782 0.000000 35 H 2.804370 7.004387 4.399141 3.488489 0.000000 36 H 7.763777 9.349361 8.016295 5.250111 5.199815 37 H 9.098926 9.416083 9.050824 5.696606 6.828915 38 H 10.984147 10.352246 10.832882 7.057455 8.936652 39 H 9.376969 8.350220 9.752599 4.963623 8.038001 40 H 7.066951 7.169721 7.724453 2.690518 5.584985 41 H 3.358331 5.064379 5.007858 3.154414 4.414022 42 H 3.376739 6.941969 5.223261 6.904349 5.947250 43 H 2.129389 6.932742 3.785504 6.532424 4.530594 44 H 2.972096 5.153431 2.541039 3.533792 2.451127 45 H 4.130979 4.682540 3.704996 2.395661 3.255607 46 H 4.353287 7.438528 6.392353 2.552605 3.054035 47 H 4.500941 8.579563 6.691688 3.836879 2.508508 48 H 3.199552 7.594933 5.775263 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175718 8.844686 10.138023 7.347784 5.422097 42 H 10.993772 12.213861 13.900894 11.566145 9.465805 43 H 9.610534 11.099382 13.062754 11.485302 9.182112 44 H 5.522512 6.719732 8.685253 7.982807 5.776886 45 H 4.826550 5.503558 7.206822 6.318189 4.271950 46 H 5.799920 6.801971 8.358379 6.287424 3.970992 47 H 5.429648 6.936457 8.818250 7.500027 5.133415 48 H 6.718188 8.072322 9.856938 7.990549 5.625196 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371367 6.436862 6.187913 4.651682 4.332074 47 H 4.720074 6.816390 6.074729 4.766623 4.906484 48 H 3.315714 5.103954 4.705244 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628173563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229648808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000026 0.000012 -0.000013 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3580. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3580. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000103 0.000005792 0.000002225 2 9 0.000002928 0.000004364 0.000002022 3 9 -0.000002796 -0.000002489 -0.000001327 4 8 -0.000001125 -0.000001312 -0.000000594 5 7 0.000005051 -0.000001042 0.000000040 6 7 0.000004818 -0.000003910 -0.000000981 7 7 0.000007247 -0.000003123 -0.000000237 8 7 -0.000001551 0.000001287 0.000000348 9 7 -0.000003698 -0.000007479 -0.000003382 10 6 0.000006315 -0.000004980 -0.000001025 11 6 0.000006419 -0.000000848 0.000000312 12 6 0.000003151 0.000000488 0.000000598 13 6 0.000000348 0.000000694 0.000000267 14 6 -0.000001179 0.000003279 0.000001173 15 6 -0.000004138 0.000003441 0.000000884 16 6 -0.000000910 0.000003126 0.000001149 17 6 -0.000000286 0.000004055 0.000001506 18 6 -0.000001036 0.000001780 0.000000547 19 6 -0.000003193 -0.000006005 -0.000002658 20 6 -0.000001647 -0.000000216 -0.000000250 21 6 -0.000000879 -0.000000018 -0.000000113 22 6 -0.000001391 -0.000001865 -0.000000929 23 6 -0.000002686 -0.000004009 -0.000001916 24 6 -0.000003489 -0.000004253 -0.000002051 25 6 -0.000002891 -0.000002389 -0.000001273 26 6 0.000000203 0.000000889 0.000000320 27 6 -0.000001259 -0.000000915 -0.000000521 28 6 -0.000001389 -0.000000831 -0.000000343 29 6 -0.000000092 0.000001048 0.000000321 30 6 0.000001371 0.000002777 0.000001204 31 6 0.000001388 0.000002693 0.000001228 32 1 0.000006725 -0.000006783 -0.000001857 33 1 0.000006985 0.000000874 0.000001207 34 1 -0.000001318 -0.000001204 -0.000000611 35 1 -0.000000152 0.000004829 0.000001856 36 1 0.000000144 0.000004960 0.000001962 37 1 0.000000181 0.000001615 0.000000658 38 1 -0.000000782 -0.000001697 -0.000000721 39 1 -0.000004488 -0.000005896 -0.000002830 40 1 -0.000003552 -0.000002547 -0.000001400 41 1 -0.000002387 -0.000002280 -0.000001208 42 1 -0.000000219 0.000001040 0.000000362 43 1 0.000002437 0.000004192 0.000001926 44 1 0.000004050 0.000002355 0.000001379 45 1 0.000003202 0.000000099 0.000000432 46 1 -0.000005134 0.000001780 0.000000084 47 1 -0.000005079 0.000005096 0.000001368 48 1 -0.000004319 0.000003538 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007479 RMS 0.000002833 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 0.000000048 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= 1.16D-10 DEPred=-1.92D-11 R=-6.04D+00 Trust test=-6.04D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.54592690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 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-0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000035 0.000004 NO Predicted change in Energy=-2.213200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103273 6.707127 2 9 0 -1.697536 11.031076 3.033333 3 9 0 2.321367 9.169082 -0.074005 4 8 0 1.177219 8.315189 4.492718 5 7 0 1.079594 11.286778 4.980639 6 7 0 2.365610 11.070309 5.324533 7 7 0 2.158117 13.025403 4.211697 8 7 0 -0.480597 7.326321 6.511783 9 7 0 3.577261 4.015175 12.028426 10 6 0 2.968218 12.140230 4.843153 11 6 0 0.976813 12.448668 4.315905 12 6 0 0.046938 10.313838 5.240965 13 6 0 0.063465 9.133599 4.239661 14 6 0 -1.258228 8.319399 4.395987 15 6 0 -1.262765 7.089751 3.487161 16 6 0 -1.428026 7.895488 5.824424 17 6 0 -2.170557 7.374854 8.072369 18 6 0 -0.877252 7.027808 7.795487 19 6 0 2.820838 4.525243 11.312945 20 6 0 0.069062 6.385242 8.712452 21 6 0 -0.209559 6.270293 10.078505 22 6 0 0.686218 5.659428 10.933965 23 6 0 1.889847 5.153208 10.432471 24 6 0 2.181554 5.265171 9.070344 25 6 0 1.275843 5.875780 8.223210 26 6 0 0.192925 9.629564 2.812041 27 6 0 1.221434 9.171282 1.995193 28 6 0 1.317937 9.627580 0.693812 29 6 0 0.424517 10.533199 0.153494 30 6 0 -0.603792 11.000377 0.960250 31 6 0 -0.697579 10.542480 2.259122 32 1 0 4.028987 12.289530 4.958755 33 1 0 0.036835 12.824730 3.947845 34 1 0 0.991241 7.853600 5.328396 35 1 0 -2.085155 8.975311 4.125428 36 1 0 -2.727374 7.232262 8.982113 37 1 0 -1.127921 6.671721 10.482408 38 1 0 0.464198 5.577255 11.987851 39 1 0 3.110984 4.872927 8.683944 40 1 0 1.495154 5.957223 7.169212 41 1 0 1.937575 8.464191 2.381874 42 1 0 0.535072 10.864595 -0.868046 43 1 0 -1.328194 11.713704 0.596337 44 1 0 -0.907529 10.831548 5.209675 45 1 0 0.199284 9.921130 6.243410 46 1 0 -0.412470 6.452162 3.721727 47 1 0 -2.178396 6.518454 3.627667 48 1 0 -1.197902 7.387585 2.442192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646905 4.215455 4.784680 0.000000 5 N 5.382714 3.401446 5.619258 3.012961 0.000000 6 N 6.202360 4.664793 5.723708 3.113659 1.348688 7 N 7.487706 4.497993 5.767591 4.819466 2.185704 8 N 2.551095 5.225492 7.390492 2.793356 4.523694 9 N 9.328335 12.568137 13.213964 9.002068 10.430046 10 C 7.364668 5.125908 5.781399 4.238092 2.077062 11 C 6.296866 3.287355 5.642235 4.142109 1.342544 12 C 3.966889 2.903664 5.893420 2.414955 1.442483 13 C 3.993459 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822638 15 C 3.752943 3.991119 5.463655 2.909702 5.033106 16 C 1.731130 4.206511 7.104326 2.955823 4.301276 17 C 1.711847 6.243684 9.474178 4.990565 5.951926 18 C 2.538372 6.275121 8.760430 4.097132 5.467306 19 C 8.171536 11.458339 12.307613 7.973749 9.425941 20 C 3.975418 7.546989 9.488122 4.770625 6.242808 21 C 4.688142 8.632125 10.857349 6.107845 7.267411 22 C 6.059573 9.846669 11.669053 6.984542 8.201457 23 C 6.748997 10.107715 11.256086 6.766582 8.246190 24 C 6.283996 9.205352 9.943801 5.591598 7.362048 25 C 4.971913 7.896384 8.987921 4.458365 6.311234 26 C 5.204205 2.363694 3.615463 2.349700 2.869731 27 C 6.352236 3.613441 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602894 29 C 7.741097 3.611712 2.347469 4.931023 4.929334 30 C 6.834068 2.344119 3.602760 4.781272 4.367991 31 C 5.531433 1.355745 4.055088 3.669419 3.334513 32 H 8.284259 6.171226 6.162940 4.913773 3.115271 33 H 6.208565 2.657362 5.895602 4.683302 2.125866 34 H 4.138298 4.753230 5.717137 0.972631 3.451876 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132990 10.547717 6.047582 6.851561 37 H 4.410409 8.649691 11.382981 6.625032 7.512744 38 H 6.752954 10.705169 12.721582 8.011348 9.059712 39 H 7.106797 9.642306 9.786833 5.758037 7.679746 40 H 4.915243 7.283046 7.966358 3.581161 5.776391 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765043 4.498112 2.587686 5.970730 5.889131 43 H 7.270201 2.557605 4.499306 5.745327 5.020141 44 H 3.696795 2.323873 6.411461 3.345484 2.051426 45 H 3.625126 3.890308 6.706604 2.569110 2.057797 46 H 4.223707 4.805386 5.409538 2.567568 5.213887 47 H 3.538254 4.576922 6.401256 3.903424 5.931436 48 H 4.648440 3.724797 4.678700 3.272049 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850556 6.688254 0.000000 9 N 9.807405 12.012470 7.606790 0.000000 10 C 1.318938 1.355924 6.152428 10.863499 0.000000 11 C 2.201354 1.318696 5.760587 11.720457 2.082982 12 C 2.440383 3.587346 3.289153 9.909892 3.468117 13 C 3.198071 4.419783 2.953777 9.960417 4.223934 14 C 4.643479 5.818234 2.463231 10.008118 5.715029 15 C 5.690859 6.889075 3.133064 10.287472 6.726609 16 C 4.972026 6.463539 1.301551 8.865629 6.189320 17 C 6.464039 8.097587 2.300816 7.744369 7.716454 18 C 5.741392 7.617622 1.376351 6.843714 7.045622 19 C 8.882915 11.095929 6.465034 1.159422 9.993396 20 C 6.221091 8.289312 2.455748 5.377766 7.516414 21 C 7.229930 9.255098 3.729633 4.819518 8.483121 22 C 7.972686 10.080326 4.867822 3.501363 9.181847 23 C 7.831312 10.037004 5.070820 2.586418 9.012316 24 C 6.911194 9.155774 4.228667 3.501534 8.108910 25 C 6.047565 8.245469 2.849233 4.820586 7.316574 26 C 3.620624 4.165661 4.409835 11.310033 4.258064 27 C 3.999993 4.543624 5.167240 11.523937 4.469540 28 C 4.962123 4.962521 6.509939 12.848234 5.123853 29 C 5.549411 5.068082 7.178518 13.908215 5.571881 30 C 5.279129 4.722370 6.658332 13.739680 5.397727 31 C 4.365601 4.258222 5.336280 12.502770 4.761101 32 H 2.094546 2.144705 6.883436 10.892625 1.077444 33 H 3.224353 2.147026 6.088844 12.467505 3.140560 34 H 3.498016 5.418132 1.960800 8.143182 4.745429 35 H 5.063218 5.866519 3.314885 10.914361 6.005699 36 H 7.351665 8.954628 3.340567 7.705718 8.582477 37 H 7.626008 9.512578 4.075953 5.620156 8.859128 38 H 8.842443 10.900130 5.825735 3.483232 10.019454 39 H 7.088636 9.347289 4.861777 3.484066 8.221056 40 H 5.504923 7.690617 2.492034 5.631934 6.768312 41 H 3.954024 4.919506 4.919192 10.748873 4.542398 42 H 6.460745 5.753882 8.246990 14.916047 6.337605 43 H 6.034400 5.190929 7.413505 14.629542 6.056114 44 H 3.283845 3.899634 3.763559 10.633516 4.107116 45 H 2.618761 4.195401 2.695793 8.930703 3.814724 46 H 5.622632 7.074990 2.924586 9.531952 6.711242 47 H 6.651821 7.841353 3.442861 10.486503 7.718122 48 H 5.879537 6.795513 4.132777 11.228144 6.760829 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439432 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866900 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503785 1.499654 2.477765 17 C 7.054116 4.644541 4.772179 3.903882 4.682895 18 C 6.703042 4.263532 4.238303 3.656495 4.325983 19 C 10.730314 8.835795 8.880957 8.881368 9.192138 20 C 7.544453 5.242669 5.249701 4.912691 5.438176 21 C 8.531550 6.310138 6.508853 6.131032 6.725070 22 C 9.485618 7.381224 7.567787 7.321303 7.829384 23 C 9.563981 7.548519 7.584859 7.508281 7.869338 24 C 8.698202 6.686536 6.541142 6.558203 6.809138 25 C 7.652405 5.486378 5.286957 5.200041 5.508939 26 C 3.289899 2.527690 1.516852 2.516200 3.004243 27 C 4.023283 3.635920 2.525856 3.555030 3.567910 28 C 4.603744 4.771058 3.793516 4.696175 4.572024 29 C 4.615161 5.106177 4.334281 5.072601 5.081101 30 C 3.981995 4.383984 3.832053 4.406838 4.702396 31 C 3.266113 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118824 6.635759 7.563461 33 H 1.077242 2.824330 3.702744 4.709143 5.898405 34 H 4.705315 2.636688 1.919508 2.479207 3.009013 35 H 4.634236 2.753525 2.157469 1.089601 2.153844 36 H 7.918673 5.584721 5.821917 4.936883 5.688575 37 H 8.707972 6.489841 6.815580 6.306849 7.009023 38 H 10.312024 8.254077 8.534789 8.253636 8.805213 39 H 9.001461 7.130637 6.869669 7.025294 7.144966 40 H 7.109775 4.979514 4.552074 4.566374 4.737746 41 H 4.532063 3.894882 2.722456 3.780314 3.654165 42 H 5.438546 6.153181 5.413634 6.115880 6.037342 43 H 4.437163 5.042141 4.676266 5.095443 5.453631 44 H 2.639062 1.086283 2.183297 2.663827 4.134525 45 H 3.272349 1.087347 2.157234 2.846551 4.213218 46 H 6.183950 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818483 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257942 6.734673 27 C 4.828073 7.187825 6.530113 10.533958 7.362849 28 C 6.071543 8.466846 7.874736 11.876807 8.739052 29 C 6.522950 8.911685 8.507786 12.898497 9.517754 30 C 5.829227 8.135196 7.910535 12.682025 9.047036 31 C 4.500166 6.782135 6.560224 11.426202 7.714650 32 H 7.059461 8.501940 7.733302 10.105420 8.039395 33 H 5.474011 7.182300 7.017422 11.440142 8.010589 34 H 2.469950 4.213735 3.203083 7.088033 3.802410 35 H 2.117645 4.259941 4.326792 9.774060 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032718 2.677067 4.580231 2.144418 41 H 4.847870 7.102474 6.268465 9.800994 6.920230 42 H 7.580139 9.971447 9.579792 13.920799 10.586204 43 H 6.474691 8.684829 8.601671 13.554856 9.808984 44 H 3.044550 4.662509 4.599542 9.535203 5.743938 45 H 2.631903 3.929983 3.455313 7.854192 4.314584 46 H 2.745155 4.782292 4.140400 8.473127 5.014348 47 H 2.699077 4.526462 4.395809 9.382362 5.560922 48 H 3.427887 5.713591 5.374944 10.150543 6.475033 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053782 8.999347 7.884727 6.674156 27 C 8.706515 9.618795 9.369063 8.138630 7.046381 28 C 10.083506 11.000275 10.732593 9.483815 8.412468 29 C 10.820363 11.833879 11.693966 10.504737 9.356100 30 C 10.279674 11.387049 11.407480 10.316219 9.085434 31 C 8.923704 10.050472 10.126334 9.084720 7.825779 32 H 8.967070 9.530766 9.244706 8.346245 7.705366 33 H 8.978104 10.028416 10.214513 9.380125 8.252381 34 H 5.149011 6.027424 5.843902 4.703082 3.517487 35 H 6.802507 8.064228 8.377822 7.511467 6.139643 36 H 2.909785 4.235109 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286224 9.086851 8.704998 7.418145 6.423314 42 H 11.894918 12.899771 12.734090 11.525452 10.396536 43 H 10.990613 12.148197 12.253384 11.212079 9.951460 44 H 6.708034 7.877713 8.206489 7.445251 6.197431 45 H 5.310718 6.356141 6.568053 5.796457 4.630707 46 H 6.362616 7.338387 7.212630 6.061816 4.842103 47 H 6.749164 7.894678 8.044865 7.085380 5.784791 48 H 7.780645 8.868294 8.852750 7.736780 6.467235 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138012 5.136977 5.711874 6.258389 6.254007 33 H 3.394628 4.308574 4.738325 4.449552 3.558707 34 H 3.181729 3.591590 4.973239 5.855001 5.614895 35 H 2.709738 3.938253 4.876728 4.949922 4.039020 36 H 7.234984 8.256508 9.528800 9.938567 9.113648 37 H 8.326344 9.154239 10.513607 11.135867 10.472988 38 H 10.034455 10.646297 12.028687 12.830236 12.335268 39 H 8.100611 8.172248 9.469105 10.584155 10.535685 40 H 5.845240 6.097178 7.445384 8.444295 8.269837 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197840 5.176414 5.237205 4.263610 45 H 3.443739 4.433329 5.668826 6.124739 5.451741 46 H 3.360047 3.611671 4.716551 5.485225 5.324342 47 H 3.995925 4.610999 5.522546 5.912970 5.448131 48 H 2.664143 3.038843 3.795241 4.214886 3.949859 31 32 33 34 35 31 C 0.000000 32 H 5.716697 0.000000 33 H 2.932544 4.152789 0.000000 34 H 4.416178 5.389064 5.246803 0.000000 35 H 2.804369 7.004371 4.399137 3.488493 0.000000 36 H 7.763776 9.349427 8.016259 5.250124 5.199813 37 H 9.098923 9.416169 9.050784 5.696624 6.828910 38 H 10.984140 10.352321 10.832831 7.057468 8.936648 39 H 9.376956 8.350196 9.752548 4.963610 8.038002 40 H 7.066940 7.169697 7.724413 2.690498 5.584988 41 H 3.358331 5.064340 5.007931 3.154419 4.414021 42 H 3.376739 6.941866 5.223330 6.904352 5.947249 43 H 2.129389 6.932651 3.785537 6.532424 4.530593 44 H 2.972104 5.153433 2.541026 3.533780 2.451124 45 H 4.130978 4.682551 3.704983 2.395647 3.255623 46 H 4.353297 7.438524 6.392388 2.552610 3.054035 47 H 4.500946 8.579553 6.691702 3.836886 2.508506 48 H 3.199563 7.594901 5.775302 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175729 8.844708 10.138048 7.347799 5.422106 42 H 10.993772 12.213867 13.900902 11.566154 9.465811 43 H 9.610529 11.099374 13.062743 11.485291 9.182106 44 H 5.522498 6.719706 8.685212 7.982741 5.776827 45 H 4.826576 5.503566 7.206805 6.318114 4.271879 46 H 5.799913 6.801976 8.358398 6.287472 3.971039 47 H 5.429640 6.936458 8.818267 7.500082 5.133468 48 H 6.718182 8.072325 9.856950 7.990586 5.625229 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246670 4.715723 0.000000 45 H 4.478368 7.181621 6.118491 1.767061 0.000000 46 H 3.371376 6.436879 6.187927 4.651676 4.332074 47 H 4.720076 6.816398 6.074737 4.766616 4.906493 48 H 3.315710 5.103967 4.705259 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633743907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235219027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000028 -0.000013 0.000013 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000139 0.000005764 0.000002294 2 9 0.000002929 0.000004315 0.000002048 3 9 -0.000002830 -0.000002483 -0.000001266 4 8 -0.000001054 -0.000001413 -0.000000735 5 7 0.000004547 -0.000001569 0.000000127 6 7 0.000004506 -0.000003610 -0.000000840 7 7 0.000007818 -0.000003145 -0.000000413 8 7 -0.000001393 0.000001298 0.000000301 9 7 -0.000003622 -0.000007583 -0.000003324 10 6 0.000006315 -0.000004575 -0.000001198 11 6 0.000006637 -0.000001052 0.000000501 12 6 0.000003232 0.000000694 0.000000618 13 6 0.000000148 0.000000863 0.000000408 14 6 -0.000001124 0.000003152 0.000001041 15 6 -0.000004091 0.000003412 0.000000794 16 6 -0.000000913 0.000003315 0.000001129 17 6 -0.000000220 0.000004162 0.000001624 18 6 -0.000001178 0.000001713 0.000000547 19 6 -0.000003304 -0.000005875 -0.000002764 20 6 -0.000001631 -0.000000238 -0.000000321 21 6 -0.000000844 -0.000000002 -0.000000089 22 6 -0.000001356 -0.000001896 -0.000000859 23 6 -0.000002692 -0.000004031 -0.000001828 24 6 -0.000003463 -0.000004266 -0.000002056 25 6 -0.000003002 -0.000002363 -0.000001273 26 6 0.000000081 0.000000815 0.000000387 27 6 -0.000001350 -0.000000861 -0.000000482 28 6 -0.000001403 -0.000000719 -0.000000612 29 6 -0.000000094 0.000000969 0.000000452 30 6 0.000001366 0.000002732 0.000001258 31 6 0.000001519 0.000002593 0.000001163 32 1 0.000006631 -0.000006818 -0.000001833 33 1 0.000006904 0.000000915 0.000001136 34 1 -0.000001384 -0.000001196 -0.000000639 35 1 -0.000000093 0.000004819 0.000001858 36 1 0.000000139 0.000004929 0.000001908 37 1 0.000000181 0.000001624 0.000000641 38 1 -0.000000764 -0.000001689 -0.000000783 39 1 -0.000004493 -0.000005924 -0.000002828 40 1 -0.000003570 -0.000002554 -0.000001430 41 1 -0.000002301 -0.000002353 -0.000001140 42 1 -0.000000212 0.000001024 0.000000391 43 1 0.000002436 0.000004193 0.000001908 44 1 0.000004227 0.000002409 0.000001453 45 1 0.000003163 0.000000057 0.000000383 46 1 -0.000005140 0.000001788 0.000000080 47 1 -0.000005085 0.000005122 0.000001390 48 1 -0.000004314 0.000003539 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007818 RMS 0.000002834 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 0.000000053 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 DE= -9.32D-11 DEPred=-2.21D-11 R= 4.21D+00 Trust test= 4.21D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.48346693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 -0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 0.00000 0.00000 0.00002 0.00002 1.24439 D6 -0.85039 -0.00000 0.00000 0.00002 0.00002 -0.85037 D7 -2.93370 0.00000 0.00000 0.00002 0.00002 -2.93369 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 D12 -3.07198 0.00000 0.00000 0.00000 0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 0.00000 0.00000 0.08215 D14 -1.34686 -0.00000 0.00000 -0.00004 -0.00004 -1.34690 D15 2.79772 -0.00000 0.00000 -0.00004 -0.00004 2.79768 D16 0.75078 -0.00000 0.00000 -0.00004 -0.00004 0.75074 D17 1.70849 -0.00000 0.00000 -0.00004 -0.00004 1.70845 D18 -0.43011 -0.00000 0.00000 -0.00004 -0.00004 -0.43015 D19 -2.47705 -0.00000 0.00000 -0.00004 -0.00004 -2.47709 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13048 0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D26 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13866 0.00000 0.00000 0.00000 0.00000 -3.13866 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 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3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000038 0.000004 NO Predicted change in Energy=-2.626172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902623 8.103307 6.707145 2 9 0 -1.697558 11.031061 3.033302 3 9 0 2.321384 9.169070 -0.073987 4 8 0 1.177220 8.315226 4.492739 5 7 0 1.079575 11.286801 4.980645 6 7 0 2.365574 11.070351 5.324612 7 7 0 2.158131 13.025400 4.211687 8 7 0 -0.480595 7.326327 6.511786 9 7 0 3.577259 4.015115 12.028389 10 6 0 2.968203 12.140256 4.843219 11 6 0 0.976824 12.448665 4.315860 12 6 0 0.046911 10.313868 5.240958 13 6 0 0.063458 9.133620 4.239666 14 6 0 -1.258227 8.319405 4.395992 15 6 0 -1.262747 7.089751 3.487175 16 6 0 -1.428023 7.895502 5.824432 17 6 0 -2.170543 7.374885 8.072385 18 6 0 -0.877245 7.027822 7.795494 19 6 0 2.820838 4.525198 11.312916 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209537 6.270307 10.078508 22 6 0 0.686238 5.659427 10.933960 23 6 0 1.889850 5.153179 10.432452 24 6 0 2.181541 5.265129 9.070321 25 6 0 1.275831 5.875753 8.223195 26 6 0 0.192921 9.629568 2.812041 27 6 0 1.221439 9.171286 1.995205 28 6 0 1.317944 9.627567 0.693818 29 6 0 0.424516 10.533167 0.153482 30 6 0 -0.603803 11.000345 0.960225 31 6 0 -0.697591 10.542465 2.259104 32 1 0 4.028966 12.289564 4.958869 33 1 0 0.036863 12.824709 3.947739 34 1 0 0.991238 7.853633 5.328414 35 1 0 -2.085160 8.975307 4.125427 36 1 0 -2.727355 7.232299 8.982132 37 1 0 -1.127886 6.671756 10.482421 38 1 0 0.464230 5.577264 11.987849 39 1 0 3.110957 4.872863 8.683910 40 1 0 1.495130 5.957186 7.169194 41 1 0 1.937587 8.464209 2.381900 42 1 0 0.535072 10.864549 -0.868063 43 1 0 -1.328211 11.713657 0.596298 44 1 0 -0.907555 10.831580 5.209643 45 1 0 0.199235 9.921170 6.243409 46 1 0 -0.412444 6.452176 3.721746 47 1 0 -2.178371 6.518444 3.627685 48 1 0 -1.197887 7.387579 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646894 4.215456 4.784678 0.000000 5 N 5.382689 3.401473 5.619269 3.012947 0.000000 6 N 6.202310 4.664836 5.723783 3.113666 1.348688 7 N 7.487693 4.498035 5.767576 4.819431 2.185705 8 N 2.551095 5.225505 7.390479 2.793353 4.523702 9 N 9.328335 12.568166 13.213931 9.002065 10.430079 10 C 7.364630 5.125958 5.781456 4.238078 2.077062 11 C 6.296863 3.287382 5.642193 4.142072 1.342544 12 C 3.966867 2.903667 5.893422 2.414954 1.442483 13 C 3.993448 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752958 3.991113 5.463647 2.909706 5.033106 16 C 1.731130 4.206517 7.104320 2.955819 4.301271 17 C 1.711847 6.243692 9.474169 4.990554 5.951908 18 C 2.538372 6.275134 8.760416 4.097124 5.467305 19 C 8.171536 11.458367 12.307581 7.973745 9.425971 20 C 3.975418 7.547008 9.488103 4.770619 6.242818 21 C 4.688144 8.632144 10.857327 6.107832 7.267409 22 C 6.059574 9.846691 11.669027 6.984530 8.201464 23 C 6.748997 10.107740 11.256058 6.766578 8.246215 24 C 6.283994 9.205378 9.943775 5.591602 7.362086 25 C 4.971910 7.896407 8.987900 4.458370 6.311267 26 C 5.204200 2.363694 3.615463 2.349699 2.869743 27 C 6.352232 3.613440 2.343382 2.640543 3.661746 28 C 7.503110 4.066477 1.344111 4.021672 4.602909 29 C 7.741096 3.611711 2.347469 4.931021 4.929358 30 C 6.834068 2.344118 3.602760 4.781272 4.368020 31 C 5.531430 1.355745 4.055088 3.669419 3.334538 32 H 8.284211 6.171282 6.163031 4.913766 3.115271 33 H 6.208585 2.657364 5.895508 4.683255 2.125865 34 H 4.138284 4.753232 5.717132 0.972631 3.451868 35 H 2.844978 2.359893 6.090176 3.348693 4.011228 36 H 2.442323 7.132998 10.547708 6.047570 6.851540 37 H 4.410412 8.649707 11.382960 6.625013 7.512726 38 H 6.752957 10.705192 12.721555 8.011334 9.059711 39 H 7.106794 9.642334 9.786806 5.758048 7.679798 40 H 4.915238 7.283067 7.966339 3.581178 5.776438 41 H 6.501202 4.497481 2.583701 2.248553 3.931499 42 H 8.765043 4.498112 2.587686 5.970728 5.889156 43 H 7.270203 2.557605 4.499306 5.745326 5.020173 44 H 3.696793 2.323867 6.411453 3.345486 2.051427 45 H 3.625080 3.890305 6.706613 2.569116 2.057795 46 H 4.223723 4.805379 5.409521 2.567571 5.213881 47 H 3.538277 4.576919 6.401249 3.903427 5.931437 48 H 4.648453 3.724785 4.678696 3.272057 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850544 6.688255 0.000000 9 N 9.807404 12.012494 7.606788 0.000000 10 C 1.318938 1.355924 6.152416 10.863496 0.000000 11 C 2.201353 1.318697 5.760599 11.720501 2.082982 12 C 2.440382 3.587347 3.289174 9.909938 3.468117 13 C 3.198090 4.419773 2.953782 9.960427 4.223942 14 C 4.643487 5.818235 2.463229 10.008113 5.715035 15 C 5.690876 6.889067 3.133050 10.287439 6.726618 16 C 4.972008 6.463536 1.301552 8.865628 6.189306 17 C 6.463984 8.097576 2.300816 7.744370 7.716410 18 C 5.741357 7.617619 1.376351 6.843714 7.045593 19 C 8.882910 11.095949 6.465032 1.159422 9.993388 20 C 6.221064 8.289315 2.455747 5.377765 7.516390 21 C 7.229879 9.255092 3.729632 4.819519 8.483076 22 C 7.972644 10.080327 4.867821 3.501363 9.181810 23 C 7.831300 10.037019 5.070818 2.586418 9.012303 24 C 6.911208 9.155800 4.228665 3.501533 8.108920 25 C 6.047576 8.245490 2.849231 4.820586 7.316581 26 C 3.620676 4.165661 4.409836 11.310036 4.258102 27 C 4.000056 4.543608 5.167233 11.523922 4.469580 28 C 4.962199 4.962518 6.509931 12.848216 5.123914 29 C 5.549492 5.068103 7.178514 13.908206 5.571957 30 C 5.279203 4.722407 6.658334 13.739686 5.397802 31 C 4.365660 4.258250 5.336284 12.502783 4.761159 32 H 2.094545 2.144705 6.883415 10.892597 1.077444 33 H 3.224353 2.147027 6.088867 12.467569 3.140560 34 H 3.498012 5.418108 1.960794 8.143181 4.745412 35 H 5.063229 5.866533 3.314887 10.914363 6.005714 36 H 7.351600 8.954616 3.340567 7.705720 8.582425 37 H 7.625935 9.512560 4.075952 5.620156 8.859064 38 H 8.842389 10.900125 5.825734 3.483232 10.019405 39 H 7.088677 9.347327 4.861775 3.484065 8.221088 40 H 5.504962 7.690648 2.492032 5.631934 6.768342 41 H 3.954074 4.919473 4.919180 10.748848 4.542420 42 H 6.460829 5.753907 8.246985 14.916036 6.337688 43 H 6.034472 5.190981 7.413509 14.629556 6.056195 44 H 3.283840 3.899640 3.763598 10.633582 4.107116 45 H 2.618746 4.195403 2.695813 8.930763 3.814715 46 H 5.622643 7.074968 2.924570 9.531911 6.711239 47 H 6.651832 7.841351 3.442842 10.486457 7.718129 48 H 5.879570 6.795510 4.132766 11.228112 6.760852 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439414 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866886 3.896907 2.549992 1.529058 0.000000 16 C 5.365666 2.892121 2.503783 1.499654 2.477765 17 C 7.054122 4.644535 4.772174 3.903883 4.682899 18 C 6.703056 4.263545 4.238303 3.656494 4.325975 19 C 10.730355 8.835839 8.880966 8.881363 9.192107 20 C 7.544476 5.242695 5.249706 4.912689 5.438159 21 C 8.531569 6.310154 6.508853 6.131031 6.725059 22 C 9.485644 7.381249 7.567789 7.321301 7.829366 23 C 9.564017 7.548559 7.584867 7.508277 7.869311 24 C 8.698243 6.686586 6.541156 6.558197 6.809103 25 C 7.652440 5.486424 5.286970 5.200036 5.508908 26 C 3.289876 2.527691 1.516852 2.516199 3.004238 27 C 4.023244 3.635921 2.525855 3.555028 3.567905 28 C 4.603710 4.771061 3.793516 4.696173 4.572015 29 C 4.615145 5.106181 4.334281 5.072598 5.081090 30 C 3.981997 4.383988 3.832053 4.406836 4.702385 31 C 3.266116 3.081881 2.546893 3.134102 3.707936 32 H 3.123194 4.454179 5.118837 6.635767 7.563476 33 H 1.077242 2.824330 3.702711 4.709135 5.898376 34 H 4.705294 2.636695 1.919509 2.479203 3.009008 35 H 4.634245 2.753521 2.157468 1.089601 2.153845 36 H 7.918681 5.584712 5.821910 4.936883 5.688581 37 H 8.707982 6.489842 6.815574 6.306849 7.009021 38 H 10.312047 8.254096 8.534788 8.253634 8.805199 39 H 9.001509 7.130697 6.869688 7.025288 7.144924 40 H 7.109814 4.979569 4.552093 4.566367 4.737706 41 H 4.532014 3.894882 2.722456 3.780312 3.654163 42 H 5.438531 6.153185 5.413634 6.115877 6.037330 43 H 4.437180 5.042146 4.676266 5.095441 5.453619 44 H 2.639071 1.086283 2.183298 2.663835 4.134530 45 H 3.272357 1.087347 2.157234 2.846541 4.213212 46 H 6.183925 4.175126 2.772159 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818466 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218343 0.000000 21 C 4.714142 3.014990 2.496361 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835223 6.191993 5.722686 10.257944 6.734673 27 C 4.828069 7.187817 6.530105 10.533943 7.362838 28 C 6.071539 8.466840 7.874728 11.876789 8.739041 29 C 6.522947 8.911683 8.507783 12.898489 9.517750 30 C 5.829227 8.135198 7.910538 12.682031 9.047040 31 C 4.500167 6.782137 6.560229 11.426214 7.714658 32 H 7.059441 8.501880 7.733258 10.105389 8.039352 33 H 5.474024 7.182334 7.017457 11.440203 8.010633 34 H 2.469942 4.213721 3.203073 7.088031 3.802404 35 H 2.117646 4.259944 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718418 2.721981 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619403 2.667717 3.397234 40 H 3.756365 4.032715 2.677065 4.580232 2.144417 41 H 4.847863 7.102463 6.268451 9.800969 6.920212 42 H 7.580136 9.971445 9.579788 13.920788 10.586198 43 H 6.474693 8.684834 8.601677 13.554869 9.808992 44 H 3.044570 4.662528 4.599578 9.535267 5.743986 45 H 2.631890 3.929958 3.455321 7.854249 4.314614 46 H 2.745156 4.782298 4.140390 8.473088 5.014327 47 H 2.699075 4.526468 4.395797 9.382318 5.560897 48 H 3.427887 5.713594 5.374937 10.150513 6.475017 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053781 8.999349 7.884732 6.674160 27 C 8.706501 9.618780 9.369050 8.138619 7.046372 28 C 10.083492 11.000259 10.732577 9.483800 8.412456 29 C 10.820357 11.833872 11.693959 10.504730 9.356095 30 C 10.279678 11.387054 11.407486 10.316225 9.085439 31 C 8.923711 10.050481 10.126345 9.084731 7.825789 32 H 8.966999 9.530701 9.244670 8.346239 7.705358 33 H 8.978153 10.028471 10.214570 9.380178 8.252427 34 H 5.148998 6.027413 5.843899 4.703088 3.517493 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909790 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286201 9.086826 8.704975 7.418126 6.423298 42 H 11.894911 12.899763 12.734080 11.525443 10.396527 43 H 10.990623 12.148208 12.253396 11.212089 9.951468 44 H 6.708077 7.877763 8.206549 7.445316 6.197491 45 H 5.310733 6.356170 6.568104 5.796524 4.630768 46 H 6.362600 7.338364 7.212595 6.061773 4.842064 47 H 6.749148 7.894653 8.044826 7.085331 5.784746 48 H 7.780635 8.868278 8.852724 7.736747 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138063 5.137039 5.711964 6.258492 6.254102 33 H 3.394568 4.308492 4.738237 4.449474 3.558651 34 H 3.181727 3.591585 4.973235 5.854997 5.614893 35 H 2.709740 3.938254 4.876731 4.949924 4.039022 36 H 7.234980 8.256501 9.528794 9.938565 9.113651 37 H 8.326338 9.154223 10.513594 11.135861 10.472991 38 H 10.034452 10.646281 12.028671 12.830229 12.335274 39 H 8.100619 8.172240 9.469091 10.584149 10.535691 40 H 5.845248 6.097173 7.445374 8.444290 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197833 5.176405 5.237196 4.263601 45 H 3.443742 4.433336 5.668834 6.124745 5.451745 46 H 3.360037 3.611659 4.716535 5.485207 5.324327 47 H 3.995922 4.610995 5.522540 5.912961 5.448123 48 H 2.664140 3.038842 3.795235 4.214874 3.949845 31 32 33 34 35 31 C 0.000000 32 H 5.716767 0.000000 33 H 2.932499 4.152789 0.000000 34 H 4.416178 5.389048 5.246779 0.000000 35 H 2.804370 7.004389 4.399142 3.488489 0.000000 36 H 7.763778 9.349356 8.016300 5.250110 5.199815 37 H 9.098927 9.416077 9.050830 5.696605 6.828916 38 H 10.984149 10.352240 10.832888 7.057454 8.936653 39 H 9.376970 8.350217 9.752601 4.963623 8.038000 40 H 7.066951 7.169719 7.724454 2.690518 5.584984 41 H 3.358331 5.064383 5.007850 3.154413 4.414023 42 H 3.376739 6.941980 5.223254 6.904348 5.947251 43 H 2.129389 6.932751 3.785501 6.532423 4.530594 44 H 2.972095 5.153431 2.541041 3.533793 2.451128 45 H 4.130980 4.682539 3.704997 2.395662 3.255606 46 H 4.353286 7.438528 6.392349 2.552604 3.054035 47 H 4.500941 8.579564 6.691687 3.836878 2.508508 48 H 3.199551 7.594936 5.775260 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175717 8.844684 10.138021 7.347782 5.422095 42 H 10.993772 12.213861 13.900894 11.566144 9.465803 43 H 9.610535 11.099383 13.062756 11.485302 9.182112 44 H 5.522515 6.719737 8.685258 7.982812 5.776890 45 H 4.826548 5.503559 7.206825 6.318194 4.271954 46 H 5.799920 6.801970 8.358378 6.287421 3.970989 47 H 5.429648 6.936456 8.818248 7.500023 5.133411 48 H 6.718188 8.072322 9.856937 7.990547 5.625194 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246660 4.715714 0.000000 45 H 4.478376 7.181628 6.118494 1.767061 0.000000 46 H 3.371366 6.436860 6.187911 4.651683 4.332074 47 H 4.720073 6.816389 6.074728 4.766624 4.906483 48 H 3.315715 5.103953 4.705242 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6627541604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229016865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000031 0.000014 -0.000014 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 834. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 834. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3379 1021. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000099 0.000005795 0.000002217 2 9 0.000002929 0.000004372 0.000002016 3 9 -0.000002791 -0.000002489 -0.000001335 4 8 -0.000001137 -0.000001303 -0.000000572 5 7 0.000005120 -0.000000968 0.000000004 6 7 0.000004863 -0.000003948 -0.000000972 7 7 0.000007164 -0.000003129 -0.000000225 8 7 -0.000001567 0.000001280 0.000000354 9 7 -0.000003709 -0.000007470 -0.000003388 10 6 0.000006319 -0.000005038 -0.000001007 11 6 0.000006377 -0.000000809 0.000000300 12 6 0.000003137 0.000000460 0.000000593 13 6 0.000000379 0.000000686 0.000000251 14 6 -0.000001190 0.000003284 0.000001189 15 6 -0.000004140 0.000003445 0.000000894 16 6 -0.000000912 0.000003111 0.000001152 17 6 -0.000000289 0.000004046 0.000001495 18 6 -0.000001021 0.000001786 0.000000548 19 6 -0.000003168 -0.000006026 -0.000002637 20 6 -0.000001649 -0.000000213 -0.000000242 21 6 -0.000000883 -0.000000017 -0.000000121 22 6 -0.000001405 -0.000001855 -0.000000933 23 6 -0.000002690 -0.000004004 -0.000001926 24 6 -0.000003492 -0.000004251 -0.000002067 25 6 -0.000002881 -0.000002393 -0.000001272 26 6 0.000000219 0.000000898 0.000000305 27 6 -0.000001250 -0.000000919 -0.000000524 28 6 -0.000001388 -0.000000847 -0.000000307 29 6 -0.000000093 0.000001059 0.000000304 30 6 0.000001368 0.000002783 0.000001200 31 6 0.000001377 0.000002700 0.000001238 32 1 0.000006738 -0.000006780 -0.000001858 33 1 0.000006998 0.000000866 0.000001215 34 1 -0.000001311 -0.000001201 -0.000000612 35 1 -0.000000159 0.000004830 0.000001857 36 1 0.000000145 0.000004962 0.000001967 37 1 0.000000183 0.000001616 0.000000660 38 1 -0.000000783 -0.000001698 -0.000000714 39 1 -0.000004487 -0.000005895 -0.000002829 40 1 -0.000003551 -0.000002548 -0.000001396 41 1 -0.000002397 -0.000002271 -0.000001217 42 1 -0.000000220 0.000001042 0.000000358 43 1 0.000002436 0.000004192 0.000001927 44 1 0.000004036 0.000002347 0.000001373 45 1 0.000003208 0.000000104 0.000000439 46 1 -0.000005136 0.000001780 0.000000084 47 1 -0.000005079 0.000005094 0.000001366 48 1 -0.000004320 0.000003537 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007470 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000060 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= 9.32D-11 DEPred=-2.63D-11 R=-3.55D+00 Trust test=-3.55D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-6.72373844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221167D-03 Quartic linear search produced a step of -0.91383. Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 0.00000 -0.00000 0.00000 0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 -0.00000 0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 -0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 -0.00000 0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 -0.00000 0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 -0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R35 2.60987 -0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64090 -0.00000 -0.00000 0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 -0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 -0.00000 0.00000 -0.00000 1.56210 A2 1.85417 0.00000 -0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12745 -0.00000 -0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 -0.00000 0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 -0.00000 0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 -0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 -0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 -0.00000 0.00000 2.12124 A11 2.15042 -0.00000 -0.00000 0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 -0.00000 0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 0.00000 2.13897 A14 2.21678 0.00000 -0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 -0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 -0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89841 0.00000 -0.00000 -0.00000 -0.00000 1.89841 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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 0.000034 0.000004 NO Predicted change in Energy=-2.840103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103278 6.707132 2 9 0 -1.697537 11.031071 3.033327 3 9 0 2.321378 9.169078 -0.073996 4 8 0 1.177220 8.315194 4.492725 5 7 0 1.079588 11.286787 4.980635 6 7 0 2.365605 11.070323 5.324526 7 7 0 2.158106 13.025414 4.211685 8 7 0 -0.480595 7.326326 6.511787 9 7 0 3.577257 4.015151 12.028416 10 6 0 2.968210 12.140245 4.843142 11 6 0 0.976804 12.448676 4.315898 12 6 0 0.046936 10.313845 5.240965 13 6 0 0.063466 9.133603 4.239665 14 6 0 -1.258227 8.319402 4.395991 15 6 0 -1.262763 7.089753 3.487167 16 6 0 -1.428024 7.895494 5.824428 17 6 0 -2.170555 7.374859 8.072374 18 6 0 -0.877251 7.027811 7.795491 19 6 0 2.820834 4.525226 11.312938 20 6 0 0.069063 6.385241 8.712454 21 6 0 -0.209555 6.270294 10.078508 22 6 0 0.686221 5.659423 10.933965 23 6 0 1.889846 5.153196 10.432467 24 6 0 2.181550 5.265158 9.070339 25 6 0 1.275839 5.875773 8.223208 26 6 0 0.192928 9.629563 2.812044 27 6 0 1.221439 9.171281 1.995199 28 6 0 1.317944 9.627576 0.693817 29 6 0 0.424523 10.533190 0.153495 30 6 0 -0.603789 11.000368 0.960246 31 6 0 -0.697577 10.542475 2.259120 32 1 0 4.028979 12.289548 4.958742 33 1 0 0.036824 12.824735 3.947838 34 1 0 0.991242 7.853608 5.328404 35 1 0 -2.085153 8.975314 4.125431 36 1 0 -2.727372 7.232265 8.982117 37 1 0 -1.127914 6.671726 10.482413 38 1 0 0.464203 5.577251 11.987851 39 1 0 3.110976 4.872909 8.683937 40 1 0 1.495148 5.957215 7.169210 41 1 0 1.937582 8.464194 2.381884 42 1 0 0.535079 10.864583 -0.868047 43 1 0 -1.328192 11.713692 0.596330 44 1 0 -0.907533 10.831553 5.209672 45 1 0 0.199283 9.921142 6.243411 46 1 0 -0.412468 6.452164 3.721735 47 1 0 -2.178395 6.518457 3.627673 48 1 0 -1.197898 7.387585 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626118 5.410559 0.000000 4 O 4.646903 4.215455 4.784679 0.000000 5 N 5.382714 3.401444 5.619255 3.012965 0.000000 6 N 6.202362 4.664789 5.723699 3.113662 1.348688 7 N 7.487707 4.497990 5.767586 4.819470 2.185705 8 N 2.551095 5.225492 7.390489 2.793353 4.523699 9 N 9.328335 12.568143 13.213954 9.002066 10.430066 10 C 7.364670 5.125904 5.781391 4.238096 2.077062 11 C 6.296865 3.287353 5.642235 4.142114 1.342544 12 C 3.966889 2.903664 5.893419 2.414956 1.442483 13 C 3.993458 2.856005 4.868993 1.405091 2.493540 14 C 2.844671 3.066430 5.789326 2.437371 3.822638 15 C 3.752943 3.991114 5.463656 2.909703 5.033106 16 C 1.731130 4.206510 7.104325 2.955821 4.301277 17 C 1.711847 6.243687 9.474177 4.990563 5.951930 18 C 2.538372 6.275123 8.760427 4.097130 5.467313 19 C 8.171536 11.458345 12.307603 7.973747 9.425960 20 C 3.975418 7.546992 9.488117 4.770623 6.242819 21 C 4.688143 8.632130 10.857343 6.107842 7.267421 22 C 6.059573 9.846674 11.669045 6.984539 8.201470 23 C 6.748997 10.107720 11.256078 6.766580 8.246207 24 C 6.283995 9.205356 9.943792 5.591597 7.362066 25 C 4.971911 7.896387 8.987914 4.458364 6.311250 26 C 5.204206 2.363694 3.615463 2.349699 2.869729 27 C 6.352237 3.613440 2.343382 2.640544 3.661736 28 C 7.503114 4.066477 1.344111 4.021673 4.602891 29 C 7.741098 3.611712 2.347469 4.931022 4.929330 30 C 6.834070 2.344119 3.602760 4.781272 4.367988 31 C 5.531434 1.355745 4.055088 3.669419 3.334510 32 H 8.284261 6.171222 6.162929 4.913776 3.115272 33 H 6.208564 2.657361 5.895606 4.683307 2.125866 34 H 4.138296 4.753229 5.717137 0.972631 3.451880 35 H 2.844978 2.359889 6.090176 3.348693 4.011218 36 H 2.442323 7.132993 10.547716 6.047580 6.851566 37 H 4.410410 8.649696 11.382976 6.625028 7.512750 38 H 6.752955 10.705175 12.721575 8.011345 9.059723 39 H 7.106796 9.642310 9.786824 5.758037 7.679767 40 H 4.915240 7.283048 7.966351 3.581162 5.776409 41 H 6.501209 4.497480 2.583701 2.248555 3.931500 42 H 8.765044 4.498112 2.587686 5.970729 5.889128 43 H 7.270203 2.557605 4.499306 5.745326 5.020138 44 H 3.696795 2.323874 6.411461 3.345485 2.051425 45 H 3.625128 3.890309 6.706602 2.569111 2.057797 46 H 4.223706 4.805382 5.409539 2.567569 5.213889 47 H 3.538255 4.576916 6.401257 3.903425 5.931436 48 H 4.648441 3.724790 4.678701 3.272049 5.180191 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850563 6.688259 0.000000 9 N 9.807430 12.012498 7.606789 0.000000 10 C 1.318938 1.355924 6.152434 10.863529 0.000000 11 C 2.201353 1.318697 5.760591 11.720479 2.082982 12 C 2.440383 3.587347 3.289156 9.909905 3.468118 13 C 3.198070 4.419784 2.953776 9.960418 4.223934 14 C 4.643479 5.818234 2.463231 10.008117 5.715028 15 C 5.690860 6.889074 3.133062 10.287464 6.726609 16 C 4.972029 6.463540 1.301552 8.865628 6.189322 17 C 6.464045 8.097592 2.300816 7.744369 7.716460 18 C 5.741401 7.617630 1.376351 6.843714 7.045631 19 C 8.882939 11.095954 6.465033 1.159422 9.993423 20 C 6.221105 8.289325 2.455748 5.377765 7.516428 21 C 7.229943 9.255110 3.729633 4.819518 8.483134 22 C 7.972702 10.080343 4.867821 3.501363 9.181865 23 C 7.831334 10.037026 5.070820 2.586418 9.012340 24 C 6.911218 9.155798 4.228666 3.501534 8.108936 25 C 6.047586 8.245488 2.849233 4.820586 7.316596 26 C 3.620619 4.165660 4.409834 11.310032 4.258060 27 C 3.999987 4.543621 5.167238 11.523932 4.469534 28 C 4.962115 4.962517 6.509936 12.848227 5.123845 29 C 5.549404 5.068077 7.178516 13.908211 5.571873 30 C 5.279123 4.722365 6.658331 13.739680 5.397720 31 C 4.365595 4.258218 5.336279 12.502772 4.761096 32 H 2.094546 2.144705 6.883443 10.892658 1.077444 33 H 3.224353 2.147026 6.088847 12.467525 3.140560 34 H 3.498021 5.418137 1.960797 8.143180 4.745434 35 H 5.063215 5.866515 3.314885 10.914361 6.005696 36 H 7.351672 8.954635 3.340567 7.705719 8.582484 37 H 7.626016 9.512586 4.075953 5.620156 8.859136 38 H 8.842458 10.900146 5.825735 3.483232 10.019471 39 H 7.088664 9.347317 4.861776 3.484065 8.221086 40 H 5.504946 7.690638 2.492033 5.631934 6.768336 41 H 3.954018 4.919505 4.919189 10.748865 4.542394 42 H 6.460737 5.753876 8.246988 14.916043 6.337596 43 H 6.034393 5.190923 7.413504 14.629544 6.056107 44 H 3.283845 3.899634 3.763561 10.633529 4.107116 45 H 2.618763 4.195402 2.695799 8.930719 3.814725 46 H 5.622635 7.074992 2.924584 9.531941 6.711245 47 H 6.651822 7.841352 3.442861 10.486494 7.718122 48 H 5.879535 6.795510 4.132776 11.228135 6.760826 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439434 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866900 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892121 2.503784 1.499654 2.477765 17 C 7.054119 4.644544 4.772179 3.903883 4.682894 18 C 6.703048 4.263537 4.238303 3.656495 4.325981 19 C 10.730335 8.835807 8.880958 8.881367 9.192130 20 C 7.544464 5.242676 5.249702 4.912691 5.438172 21 C 8.531560 6.310144 6.508853 6.131032 6.725067 22 C 9.485632 7.381232 7.567788 7.321303 7.829380 23 C 9.563999 7.548530 7.584860 7.508280 7.869332 24 C 8.698221 6.686548 6.541144 6.558201 6.809130 25 C 7.652421 5.486389 5.286958 5.200039 5.508932 26 C 3.289899 2.527689 1.516851 2.516200 3.004241 27 C 4.023283 3.635919 2.525856 3.555030 3.567911 28 C 4.603744 4.771057 3.793516 4.696176 4.572024 29 C 4.615160 5.106176 4.334281 5.072600 5.081099 30 C 3.981993 4.383983 3.832053 4.406837 4.702392 31 C 3.266112 3.081877 2.546893 3.134102 3.707941 32 H 3.123194 4.454180 5.118824 6.635759 7.563461 33 H 1.077242 2.824331 3.702746 4.709142 5.898403 34 H 4.705319 2.636689 1.919508 2.479207 3.009014 35 H 4.634232 2.753523 2.157469 1.089601 2.153845 36 H 7.918678 5.584724 5.821917 4.936883 5.688574 37 H 8.707978 6.489844 6.815580 6.306850 7.009022 38 H 10.312037 8.254085 8.534789 8.253636 8.805209 39 H 9.001483 7.130651 6.869671 7.025292 7.144956 40 H 7.109792 4.979526 4.552076 4.566371 4.737737 41 H 4.532064 3.894881 2.722456 3.780315 3.654168 42 H 5.438544 6.153180 5.413633 6.115880 6.037339 43 H 4.437161 5.042141 4.676266 5.095441 5.453626 44 H 2.639061 1.086283 2.183297 2.663825 4.134523 45 H 3.272349 1.087347 2.157235 2.846553 4.213220 46 H 6.183952 4.175128 2.772161 2.157894 1.088367 47 H 6.752513 4.686126 3.498495 2.163429 1.088348 48 H 5.818481 4.236237 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191997 5.722687 10.257941 6.734672 27 C 4.828073 7.187824 6.530111 10.533952 7.362846 28 C 6.071542 8.466845 7.874734 11.876801 8.739049 29 C 6.522949 8.911686 8.507785 12.898493 9.517752 30 C 5.829226 8.135198 7.910535 12.682025 9.047036 31 C 4.500165 6.782137 6.560225 11.426204 7.714651 32 H 7.059463 8.501947 7.733312 10.105450 8.039411 33 H 5.474010 7.182302 7.017427 11.440160 8.010598 34 H 2.469948 4.213731 3.203080 7.088031 3.802408 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580231 2.144417 41 H 4.847869 7.102473 6.268462 9.800986 6.920225 42 H 7.580138 9.971447 9.579790 13.920795 10.586202 43 H 6.474691 8.684831 8.601671 13.554858 9.808985 44 H 3.044549 4.662512 4.599546 9.535216 5.743945 45 H 2.631906 3.929987 3.455321 7.854207 4.314595 46 H 2.745154 4.782290 4.140396 8.473116 5.014342 47 H 2.699078 4.526462 4.395808 9.382354 5.560918 48 H 3.427888 5.713590 5.374942 10.150534 6.475029 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053782 8.999347 7.884726 6.674155 27 C 8.706512 9.618791 9.369058 8.138625 7.046377 28 C 10.083502 11.000270 10.732588 9.483809 8.412463 29 C 10.820361 11.833876 11.693963 10.504733 9.356097 30 C 10.279675 11.387049 11.407480 10.316218 9.085433 31 C 8.923705 10.050474 10.126336 9.084721 7.825779 32 H 8.967084 9.530786 9.244732 8.346274 7.705390 33 H 8.978113 10.028429 10.214529 9.380142 8.252395 34 H 5.149007 6.027420 5.843900 4.703082 3.517487 35 H 6.802509 8.064229 8.377822 7.511466 6.139642 36 H 2.909787 4.235110 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286218 9.086844 8.704990 7.418138 6.423308 42 H 11.894916 12.899768 12.734086 11.525448 10.396532 43 H 10.990616 12.148199 12.253386 11.212079 9.951460 44 H 6.708041 7.877722 8.206500 7.445262 6.197440 45 H 5.310726 6.356152 6.568067 5.796473 4.630722 46 H 6.362610 7.338380 7.212620 6.061805 4.842093 47 H 6.749162 7.894674 8.044858 7.085372 5.784783 48 H 7.780642 8.868290 8.852743 7.736771 6.467228 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138008 5.136970 5.711865 6.258379 6.253999 33 H 3.394631 4.308577 4.738328 4.449554 3.558709 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039020 36 H 7.234985 8.256508 9.528800 9.938568 9.113651 37 H 8.326343 9.154236 10.513604 11.135866 10.472989 38 H 10.034454 10.646293 12.028683 12.830234 12.335270 39 H 8.100610 8.172243 9.469099 10.584151 10.535684 40 H 5.845239 6.097174 7.445379 8.444291 8.269835 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899037 4.197840 5.176414 5.237206 4.263611 45 H 3.443739 4.433328 5.668825 6.124738 5.451741 46 H 3.360046 3.611672 4.716551 5.485222 5.324339 47 H 3.995924 4.611000 5.522546 5.912967 5.448126 48 H 2.664141 3.038844 3.795241 4.214883 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716691 0.000000 33 H 2.932546 4.152788 0.000000 34 H 4.416177 5.389069 5.246807 0.000000 35 H 2.804368 7.004368 4.399133 3.488492 0.000000 36 H 7.763778 9.349435 8.016263 5.250121 5.199814 37 H 9.098925 9.416178 9.050790 5.696619 6.828912 38 H 10.984143 10.352339 10.832843 7.057464 8.936649 39 H 9.376957 8.350230 9.752567 4.963611 8.038001 40 H 7.066940 7.169722 7.724427 2.690500 5.584986 41 H 3.358331 5.064334 5.007935 3.154418 4.414023 42 H 3.376739 6.941854 5.223333 6.904351 5.947250 43 H 2.129389 6.932643 3.785538 6.532423 4.530592 44 H 2.972104 5.153433 2.541025 3.533780 2.451121 45 H 4.130978 4.682552 3.704982 2.395649 3.255623 46 H 4.353294 7.438528 6.392389 2.552613 3.054035 47 H 4.500942 8.579553 6.691699 3.836888 2.508506 48 H 3.199557 7.594898 5.775300 3.652355 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263483 0.000000 38 H 4.686113 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465972 0.000000 41 H 8.175728 8.844703 10.138041 7.347791 5.422101 42 H 10.993774 12.213866 13.900900 11.566148 9.465807 43 H 9.610532 11.099377 13.062747 11.485291 9.182104 44 H 5.522502 6.719711 8.685221 7.982754 5.776836 45 H 4.826581 5.503571 7.206814 6.318132 4.271896 46 H 5.799910 6.801973 8.358391 6.287460 3.971027 47 H 5.429639 6.936459 8.818264 7.500071 5.133458 48 H 6.718182 8.072324 9.856946 7.990575 5.625220 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246670 4.715724 0.000000 45 H 4.478367 7.181620 6.118491 1.767061 0.000000 46 H 3.371380 6.436877 6.187922 4.651676 4.332078 47 H 4.720079 6.816395 6.074731 4.766614 4.906496 48 H 3.315714 5.103963 4.705253 4.427656 4.777054 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633024871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234499966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000028 -0.000011 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1363 9. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 0.000005915 0.000002253 2 9 0.000002890 0.000004370 0.000002045 3 9 -0.000002844 -0.000002475 -0.000001263 4 8 -0.000001053 -0.000001231 -0.000000595 5 7 0.000005153 -0.000001333 0.000000226 6 7 0.000004517 -0.000003652 -0.000000841 7 7 0.000007599 -0.000002976 -0.000000355 8 7 -0.000001680 0.000001231 0.000000440 9 7 -0.000003636 -0.000007545 -0.000003328 10 6 0.000006241 -0.000005035 -0.000001002 11 6 0.000006343 -0.000001104 0.000000229 12 6 0.000003325 0.000000664 0.000000592 13 6 0.000000167 0.000000754 0.000000331 14 6 -0.000001112 0.000003263 0.000001131 15 6 -0.000004097 0.000003408 0.000000846 16 6 -0.000000682 0.000003035 0.000001334 17 6 -0.000000211 0.000004034 0.000001605 18 6 -0.000000895 0.000001843 0.000000182 19 6 -0.000003366 -0.000005867 -0.000002824 20 6 -0.000001676 -0.000000207 -0.000000285 21 6 -0.000000860 0.000000011 -0.000000089 22 6 -0.000001311 -0.000001917 -0.000000898 23 6 -0.000002613 -0.000004063 -0.000001849 24 6 -0.000003505 -0.000004263 -0.000002002 25 6 -0.000002924 -0.000002415 -0.000001283 26 6 0.000000163 0.000000805 0.000000400 27 6 -0.000001222 -0.000000920 -0.000000577 28 6 -0.000001397 -0.000000753 -0.000000535 29 6 -0.000000086 0.000000995 0.000000429 30 6 0.000001376 0.000002762 0.000001171 31 6 0.000001372 0.000002725 0.000001098 32 1 0.000006713 -0.000006792 -0.000001849 33 1 0.000006889 0.000000945 0.000001130 34 1 -0.000001389 -0.000001263 -0.000000637 35 1 -0.000000153 0.000004805 0.000001836 36 1 0.000000101 0.000004957 0.000001977 37 1 0.000000170 0.000001638 0.000000659 38 1 -0.000000783 -0.000001678 -0.000000747 39 1 -0.000004515 -0.000005905 -0.000002827 40 1 -0.000003574 -0.000002554 -0.000001376 41 1 -0.000002364 -0.000002307 -0.000001176 42 1 -0.000000219 0.000001026 0.000000382 43 1 0.000002446 0.000004177 0.000001922 44 1 0.000004123 0.000002426 0.000001451 45 1 0.000003163 0.000000014 0.000000344 46 1 -0.000005126 0.000001787 0.000000084 47 1 -0.000005082 0.000005113 0.000001393 48 1 -0.000004325 0.000003551 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007599 RMS 0.000002835 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 0.000000052 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 DE= -8.00D-11 DEPred=-2.84D-11 R= 2.82D+00 Trust test= 2.82D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-4.47628081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47849 0.52151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 -0.00000 0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 -0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 -0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 -0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 0.00000 2.45958 R14 2.60093 -0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 0.00000 2.19099 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 -0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 -0.00000 0.00000 0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 -0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 -0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 0.00000 -0.00000 2.05668 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.14048 D97 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 0.00000 3.14001 D100 0.00537 0.00000 -0.00000 -0.00000 -0.00000 0.00537 D101 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 -0.00000 0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 -0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 -0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 0.00000 -0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 -0.00000 0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 -0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 0.00000 -0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 -0.00000 0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.276374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902629 8.103290 6.707135 2 9 0 -1.697548 11.031068 3.033317 3 9 0 2.321377 9.169078 -0.073995 4 8 0 1.177219 8.315207 4.492728 5 7 0 1.079584 11.286788 4.980643 6 7 0 2.365591 11.070328 5.324574 7 7 0 2.158123 13.025401 4.211695 8 7 0 -0.480596 7.326322 6.511783 9 7 0 3.577261 4.015147 12.028408 10 6 0 2.968209 12.140242 4.843188 11 6 0 0.976818 12.448666 4.315885 12 6 0 0.046924 10.313851 5.240962 13 6 0 0.063461 9.133608 4.239663 14 6 0 -1.258228 8.319401 4.395989 15 6 0 -1.262756 7.089750 3.487167 16 6 0 -1.428025 7.895494 5.824427 17 6 0 -2.170550 7.374870 8.072377 18 6 0 -0.877249 7.027814 7.795490 19 6 0 2.820838 4.525223 11.312931 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209546 6.270305 10.078507 22 6 0 0.686231 5.659432 10.933963 23 6 0 1.889849 5.153195 10.432461 24 6 0 2.181546 5.265147 9.070331 25 6 0 1.275835 5.875763 8.223201 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221437 9.171285 1.995199 28 6 0 1.317941 9.627575 0.693815 29 6 0 0.424518 10.533185 0.153489 30 6 0 -0.603797 11.000362 0.960238 31 6 0 -0.697585 10.542472 2.259113 32 1 0 4.028976 12.289546 4.958814 33 1 0 0.036848 12.824719 3.947795 34 1 0 0.991239 7.853615 5.328404 35 1 0 -2.085158 8.975308 4.125427 36 1 0 -2.727364 7.232282 8.982123 37 1 0 -1.127900 6.671747 10.482415 38 1 0 0.464218 5.577268 11.987851 39 1 0 3.110968 4.872889 8.683926 40 1 0 1.495139 5.957197 7.169202 41 1 0 1.937582 8.464201 2.381887 42 1 0 0.535073 10.864575 -0.868054 43 1 0 -1.328202 11.713682 0.596318 44 1 0 -0.907543 10.831562 5.209659 45 1 0 0.199259 9.921148 6.243409 46 1 0 -0.412457 6.452168 3.721736 47 1 0 -2.178384 6.518448 3.627674 48 1 0 -1.197894 7.387581 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646899 4.215456 4.784679 0.000000 5 N 5.382699 3.401460 5.619263 3.012954 0.000000 6 N 6.202333 4.664815 5.723745 3.113662 1.348688 7 N 7.487697 4.498015 5.767583 4.819448 2.185704 8 N 2.551095 5.225499 7.390486 2.793354 4.523698 9 N 9.328335 12.568151 13.213948 9.002066 10.430059 10 C 7.364647 5.125933 5.781427 4.238085 2.077062 11 C 6.296862 3.287369 5.642214 4.142091 1.342544 12 C 3.966877 2.903666 5.893421 2.414954 1.442483 13 C 3.993453 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789325 2.437371 3.822639 15 C 3.752951 3.991116 5.463652 2.909704 5.033106 16 C 1.731130 4.206514 7.104324 2.955821 4.301273 17 C 1.711847 6.243688 9.474174 4.990559 5.951914 18 C 2.538372 6.275127 8.760423 4.097127 5.467304 19 C 8.171536 11.458352 12.307597 7.973746 9.425953 20 C 3.975418 7.546998 9.488113 4.770621 6.242811 21 C 4.688143 8.632133 10.857337 6.107837 7.267405 22 C 6.059573 9.846678 11.669039 6.984534 8.201455 23 C 6.748997 10.107727 11.256072 6.766579 8.246200 24 C 6.283995 9.205366 9.943789 5.591600 7.362067 25 C 4.971911 7.896397 8.987912 4.458368 6.311251 26 C 5.204202 2.363694 3.615463 2.349700 2.869737 27 C 6.352234 3.613441 2.343382 2.640545 3.661742 28 C 7.503112 4.066477 1.344111 4.021673 4.602901 29 C 7.741097 3.611712 2.347469 4.931022 4.929346 30 C 6.834068 2.344118 3.602760 4.781272 4.368006 31 C 5.531431 1.355745 4.055088 3.669419 3.334526 32 H 8.284233 6.171254 6.162985 4.913769 3.115271 33 H 6.208573 2.657364 5.895556 4.683279 2.125866 34 H 4.138291 4.753231 5.717135 0.972631 3.451872 35 H 2.844977 2.359893 6.090176 3.348693 4.011225 36 H 2.442323 7.132993 10.547713 6.047575 6.851548 37 H 4.410410 8.649696 11.382968 6.625019 7.512728 38 H 6.752955 10.705178 12.721567 8.011338 9.059704 39 H 7.106796 9.642322 9.786822 5.758044 7.679774 40 H 4.915240 7.283059 7.966351 3.581172 5.776419 41 H 6.501206 4.497481 2.583700 2.248555 3.931500 42 H 8.765043 4.498112 2.587686 5.970729 5.889144 43 H 7.270202 2.557605 4.499306 5.745327 5.020157 44 H 3.696792 2.323870 6.411457 3.345485 2.051426 45 H 3.625101 3.890307 6.706608 2.569113 2.057795 46 H 4.223716 4.805383 5.409531 2.567570 5.213884 47 H 3.538267 4.576920 6.401254 3.903426 5.931437 48 H 4.648447 3.724791 4.678699 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850549 6.688254 0.000000 9 N 9.807401 12.012478 7.606789 0.000000 10 C 1.318937 1.355924 6.152422 10.863493 0.000000 11 C 2.201354 1.318697 5.760593 11.720475 2.082982 12 C 2.440382 3.587346 3.289163 9.909913 3.468117 13 C 3.198080 4.419778 2.953779 9.960421 4.223938 14 C 4.643483 5.818235 2.463230 10.008116 5.715031 15 C 5.690867 6.889072 3.133057 10.287456 6.726614 16 C 4.972017 6.463537 1.301552 8.865628 6.189313 17 C 6.464009 8.097578 2.300816 7.744369 7.716429 18 C 5.741372 7.617618 1.376351 6.843714 7.045605 19 C 8.882909 11.095935 6.465033 1.159422 9.993388 20 C 6.221075 8.289311 2.455748 5.377765 7.516399 21 C 7.229899 9.255088 3.729633 4.819518 8.483092 22 C 7.972659 10.080320 4.867821 3.501363 9.181822 23 C 7.831303 10.037008 5.070819 2.586418 9.012306 24 C 6.911201 9.155787 4.228666 3.501533 8.108915 25 C 6.047571 8.245480 2.849233 4.820586 7.316578 26 C 3.620649 4.165662 4.409836 11.310034 4.258082 27 C 4.000024 4.543616 5.167237 11.523929 4.469560 28 C 4.962160 4.962520 6.509935 12.848225 5.123883 29 C 5.549451 5.068093 7.178517 13.908210 5.571919 30 C 5.279166 4.722389 6.658333 13.739682 5.397765 31 C 4.365630 4.258236 5.336282 12.502776 4.761130 32 H 2.094545 2.144705 6.883425 10.892606 1.077444 33 H 3.224353 2.147027 6.088855 12.467533 3.140560 34 H 3.498014 5.418120 1.960796 8.143181 4.745420 35 H 5.063223 5.866526 3.314886 10.914362 6.005706 36 H 7.351629 8.954618 3.340567 7.705719 8.582447 37 H 7.625964 9.512560 4.075952 5.620156 8.859087 38 H 8.842408 10.900119 5.825734 3.483232 10.019421 39 H 7.088659 9.347311 4.861776 3.484065 8.221074 40 H 5.504947 7.690637 2.492034 5.631934 6.768332 41 H 3.954048 4.919490 4.919186 10.748860 4.542409 42 H 6.460787 5.753895 8.246988 14.916041 6.337646 43 H 6.034436 5.190956 7.413507 14.629548 6.056155 44 H 3.283842 3.899637 3.763578 10.633547 4.107116 45 H 2.618754 4.195402 2.695802 8.930731 3.814719 46 H 5.622637 7.074980 2.924578 9.531932 6.711241 47 H 6.651826 7.841352 3.442852 10.486482 7.718125 48 H 5.879553 6.795512 4.132771 11.228128 6.760840 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866894 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892120 2.503784 1.499654 2.477765 17 C 7.054116 4.644536 4.772176 3.903883 4.682898 18 C 6.703047 4.263537 4.238302 3.656494 4.325979 19 C 10.730331 8.835815 8.880961 8.881366 9.192123 20 C 7.544462 5.242680 5.249703 4.912690 5.438168 21 C 8.531554 6.310142 6.508851 6.131031 6.725066 22 C 9.485625 7.381232 7.567786 7.321302 7.829376 23 C 9.563996 7.548537 7.584862 7.508279 7.869325 24 C 8.698222 6.686561 6.541149 6.558200 6.809121 25 C 7.652424 5.486402 5.286964 5.200039 5.508923 26 C 3.289888 2.527690 1.516852 2.516200 3.004241 27 C 4.023264 3.635920 2.525856 3.555030 3.567908 28 C 4.603728 4.771059 3.793516 4.696175 4.572021 29 C 4.615154 5.106179 4.334281 5.072601 5.081097 30 C 3.981997 4.383986 3.832053 4.406838 4.702391 31 C 3.266115 3.081880 2.546894 3.134104 3.707941 32 H 3.123195 4.454179 5.118831 6.635763 7.563468 33 H 1.077242 2.824330 3.702728 4.709139 5.898391 34 H 4.705305 2.636691 1.919509 2.479205 3.009010 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918674 5.584714 5.821913 4.936883 5.688579 37 H 8.707969 6.489836 6.815574 6.306848 7.009023 38 H 10.312028 8.254082 8.534786 8.253634 8.805207 39 H 9.001487 7.130669 6.869680 7.025291 7.144945 40 H 7.109798 4.979545 4.552086 4.566371 4.737726 41 H 4.532039 3.894882 2.722456 3.780314 3.654165 42 H 5.438539 6.153183 5.413634 6.115880 6.037337 43 H 4.437172 5.042144 4.676266 5.095443 5.453626 44 H 2.639066 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846546 4.213214 46 H 6.183938 4.175126 2.772160 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218343 0.000000 21 C 4.714141 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446752 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835225 6.191994 5.722686 10.257943 6.734672 27 C 4.828072 7.187821 6.530109 10.533950 7.362844 28 C 6.071541 8.466843 7.874732 11.876798 8.739047 29 C 6.522949 8.911684 8.507784 12.898492 9.517752 30 C 5.829228 8.135197 7.910536 12.682027 9.047037 31 C 4.500167 6.782136 6.560226 11.426207 7.714654 32 H 7.059450 8.501907 7.733278 10.105400 8.039371 33 H 5.474017 7.182314 7.017438 11.440169 8.010608 34 H 2.469946 4.213727 3.203077 7.088031 3.802406 35 H 2.117646 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718416 2.721980 4.570542 2.155825 38 H 6.851463 5.050179 4.634599 2.667579 3.396647 39 H 6.157543 5.876081 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580231 2.144417 41 H 4.847867 7.102469 6.268458 9.800981 6.920221 42 H 7.580138 9.971446 9.579790 13.920793 10.586201 43 H 6.474693 8.684831 8.601673 13.554861 9.808988 44 H 3.044559 4.662517 4.599558 9.535233 5.743960 45 H 2.631896 3.929968 3.455315 7.854218 4.314597 46 H 2.745155 4.782295 4.140395 8.473108 5.014338 47 H 2.699076 4.526467 4.395804 9.382342 5.560911 48 H 3.427887 5.713593 5.374941 10.150528 6.475025 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999348 7.884731 6.674159 27 C 8.706507 9.618787 9.369056 8.138625 7.046378 28 C 10.083498 11.000266 10.732585 9.483808 8.412463 29 C 10.820359 11.833874 11.693962 10.504735 9.356099 30 C 10.279675 11.387050 11.407482 10.316223 9.085438 31 C 8.923705 10.050475 10.126339 9.084727 7.825785 32 H 8.967028 9.530727 9.244684 8.346242 7.705363 33 H 8.978123 10.028438 10.214538 9.380152 8.252405 34 H 5.149003 6.027417 5.843900 4.703086 3.517491 35 H 6.802509 8.064229 8.377822 7.511467 6.139643 36 H 2.909788 4.235110 5.267327 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286211 9.086837 8.704986 7.418137 6.423307 42 H 11.894913 12.899766 12.734085 11.525449 10.396533 43 H 10.990617 12.148201 12.253389 11.212085 9.951465 44 H 6.708051 7.877734 8.206517 7.445283 6.197462 45 H 5.310720 6.356151 6.568077 5.796490 4.630738 46 H 6.362609 7.338376 7.212613 6.061794 4.842083 47 H 6.749159 7.894668 8.044847 7.085356 5.784769 48 H 7.780641 8.868287 8.852737 7.736763 6.467221 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138037 5.137007 5.711918 6.258440 6.254054 33 H 3.394599 4.308534 4.738282 4.449514 3.558680 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039022 36 H 7.234981 8.256504 9.528797 9.938566 9.113649 37 H 8.326338 9.154229 10.513598 11.135862 10.472987 38 H 10.034451 10.646287 12.028677 12.830230 12.335269 39 H 8.100617 8.172246 9.469100 10.584154 10.535690 40 H 5.845247 6.097178 7.445382 8.444295 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237201 4.263606 45 H 3.443741 4.433332 5.668830 6.124742 5.451743 46 H 3.360043 3.611667 4.716545 5.485218 5.324336 47 H 3.995924 4.610998 5.522544 5.912966 5.448127 48 H 2.664142 3.038843 3.795239 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716732 0.000000 33 H 2.932522 4.152789 0.000000 34 H 4.416178 5.389056 5.246792 0.000000 35 H 2.804370 7.004380 4.399140 3.488491 0.000000 36 H 7.763776 9.349388 8.016276 5.250116 5.199814 37 H 9.098922 9.416114 9.050799 5.696612 6.828912 38 H 10.984142 10.352271 10.832852 7.057459 8.936649 39 H 9.376965 8.350209 9.752577 4.963618 8.038002 40 H 7.066948 7.169713 7.724437 2.690511 5.584987 41 H 3.358331 5.064361 5.007891 3.154417 4.414022 42 H 3.376739 6.941922 5.223293 6.904351 5.947250 43 H 2.129389 6.932701 3.785520 6.532424 4.530594 44 H 2.972100 5.153431 2.541033 3.533786 2.451126 45 H 4.130979 4.682545 3.704990 2.395654 3.255614 46 H 4.353292 7.438526 6.392370 2.552607 3.054035 47 H 4.500944 8.579558 6.691695 3.836882 2.508507 48 H 3.199557 7.594918 5.775282 3.652353 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175724 8.844694 10.138034 7.347792 5.422104 42 H 10.993772 12.213862 13.900896 11.566151 9.465810 43 H 9.610532 11.099376 13.062747 11.485298 9.182111 44 H 5.522504 6.719716 8.685230 7.982778 5.776861 45 H 4.826559 5.503556 7.206809 6.318156 4.271920 46 H 5.799918 6.801974 8.358389 6.287446 3.971013 47 H 5.429646 6.936461 8.818261 7.500053 5.133439 48 H 6.718186 8.072324 9.856945 7.990566 5.625211 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246665 4.715719 0.000000 45 H 4.478372 7.181625 6.118493 1.767061 0.000000 46 H 3.371373 6.436872 6.187920 4.651680 4.332073 47 H 4.720076 6.816395 6.074733 4.766620 4.906488 48 H 3.315713 5.103961 4.705252 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631203003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232678193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000009 0.000005 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2534. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000253 0.000005716 0.000002276 2 9 0.000002960 0.000004321 0.000002030 3 9 -0.000002791 -0.000002495 -0.000001320 4 8 -0.000001066 -0.000001391 -0.000000724 5 7 0.000004577 -0.000001227 -0.000000000 6 7 0.000004746 -0.000003834 -0.000000914 7 7 0.000007424 -0.000003228 -0.000000312 8 7 -0.000001342 0.000001316 0.000000263 9 7 -0.000003679 -0.000007524 -0.000003372 10 6 0.000006393 -0.000004617 -0.000001169 11 6 0.000006673 -0.000000895 0.000000456 12 6 0.000003090 0.000000561 0.000000593 13 6 0.000000243 0.000000781 0.000000316 14 6 -0.000001151 0.000003193 0.000001105 15 6 -0.000004106 0.000003438 0.000000829 16 6 -0.000001083 0.000003358 0.000000971 17 6 -0.000000277 0.000004147 0.000001551 18 6 -0.000001234 0.000001678 0.000000809 19 6 -0.000003141 -0.000006007 -0.000002605 20 6 -0.000001628 -0.000000246 -0.000000273 21 6 -0.000000857 -0.000000009 -0.000000126 22 6 -0.000001455 -0.000001842 -0.000000888 23 6 -0.000002738 -0.000003992 -0.000001888 24 6 -0.000003446 -0.000004252 -0.000002120 25 6 -0.000002987 -0.000002351 -0.000001265 26 6 0.000000125 0.000000873 0.000000308 27 6 -0.000001383 -0.000000859 -0.000000429 28 6 -0.000001384 -0.000000804 -0.000000432 29 6 -0.000000094 0.000001016 0.000000352 30 6 0.000001346 0.000002758 0.000001289 31 6 0.000001504 0.000002577 0.000001262 32 1 0.000006663 -0.000006807 -0.000001848 33 1 0.000007022 0.000000856 0.000001226 34 1 -0.000001347 -0.000001191 -0.000000632 35 1 -0.000000114 0.000004817 0.000001872 36 1 0.000000167 0.000004936 0.000001897 37 1 0.000000196 0.000001602 0.000000643 38 1 -0.000000767 -0.000001706 -0.000000751 39 1 -0.000004470 -0.000005917 -0.000002830 40 1 -0.000003548 -0.000002548 -0.000001445 41 1 -0.000002337 -0.000002325 -0.000001175 42 1 -0.000000211 0.000001037 0.000000364 43 1 0.000002432 0.000004203 0.000001912 44 1 0.000004164 0.000002395 0.000001423 45 1 0.000003190 0.000000065 0.000000444 46 1 -0.000005137 0.000001783 0.000000077 47 1 -0.000005079 0.000005107 0.000001378 48 1 -0.000004316 0.000003531 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007524 RMS 0.000002834 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 0.000000039 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= -6.28D-11 DEPred=-2.28D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.47626828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 -0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 -0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 -0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 -0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 -0.00000 -0.00000 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3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.858087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902633 8.103279 6.707130 2 9 0 -1.697539 11.031074 3.033329 3 9 0 2.321369 9.169079 -0.074002 4 8 0 1.177220 8.315195 4.492721 5 7 0 1.079591 11.286783 4.980638 6 7 0 2.365606 11.070317 5.324538 7 7 0 2.158117 13.025405 4.211691 8 7 0 -0.480595 7.326324 6.511785 9 7 0 3.577259 4.015161 12.028421 10 6 0 2.968215 12.140237 4.843155 11 6 0 0.976813 12.448670 4.315898 12 6 0 0.046936 10.313844 5.240964 13 6 0 0.063465 9.133603 4.239662 14 6 0 -1.258227 8.319401 4.395989 15 6 0 -1.262762 7.089751 3.487165 16 6 0 -1.428025 7.895492 5.824426 17 6 0 -2.170555 7.374859 8.072372 18 6 0 -0.877251 7.027810 7.795489 19 6 0 2.820836 4.525233 11.312941 20 6 0 0.069063 6.385241 8.712453 21 6 0 -0.209558 6.270291 10.078506 22 6 0 0.686219 5.659422 10.933965 23 6 0 1.889847 5.153201 10.432469 24 6 0 2.181553 5.265166 9.070342 25 6 0 1.275842 5.875778 8.223209 26 6 0 0.192925 9.629565 2.812042 27 6 0 1.221435 9.171282 1.995195 28 6 0 1.317938 9.627577 0.693813 29 6 0 0.424517 10.533193 0.153493 30 6 0 -0.603794 11.000372 0.960246 31 6 0 -0.697580 10.542477 2.259120 32 1 0 4.028984 12.289538 4.958761 33 1 0 0.036836 12.824730 3.947832 34 1 0 0.991242 7.853606 5.328399 35 1 0 -2.085155 8.975311 4.125429 36 1 0 -2.727371 7.232267 8.982116 37 1 0 -1.127919 6.671719 10.482410 38 1 0 0.464199 5.577248 11.987850 39 1 0 3.110982 4.872921 8.683941 40 1 0 1.495153 5.957223 7.169212 41 1 0 1.937577 8.464193 2.381879 42 1 0 0.535071 10.864586 -0.868049 43 1 0 -1.328196 11.713696 0.596331 44 1 0 -0.907532 10.831554 5.209671 45 1 0 0.199280 9.921138 6.243409 46 1 0 -0.412465 6.452165 3.721732 47 1 0 -2.178392 6.518453 3.627672 48 1 0 -1.197899 7.387584 2.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646904 4.215455 4.784679 0.000000 5 N 5.382712 3.401448 5.619259 3.012960 0.000000 6 N 6.202356 4.664796 5.723714 3.113660 1.348688 7 N 7.487705 4.497997 5.767588 4.819463 2.185705 8 N 2.551095 5.225493 7.390490 2.793356 4.523697 9 N 9.328335 12.568142 13.213961 9.002069 10.430056 10 C 7.364665 5.125912 5.781403 4.238091 2.077062 11 C 6.296866 3.287358 5.642231 4.142106 1.342544 12 C 3.966887 2.903664 5.893420 2.414955 1.442483 13 C 3.993457 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066432 5.789324 2.437371 3.822639 15 C 3.752944 3.991118 5.463653 2.909702 5.033106 16 C 1.731130 4.206511 7.104325 2.955823 4.301275 17 C 1.711847 6.243685 9.474177 4.990565 5.951926 18 C 2.538372 6.275122 8.760428 4.097132 5.467309 19 C 8.171536 11.458344 12.307609 7.973750 9.425951 20 C 3.975418 7.546992 9.488120 4.770626 6.242814 21 C 4.688142 8.632130 10.857347 6.107846 7.267418 22 C 6.059573 9.846674 11.669050 6.984542 8.201465 23 C 6.748997 10.107719 11.256083 6.766583 8.246199 24 C 6.283996 9.205355 9.943797 5.591598 7.362056 25 C 4.971912 7.896387 8.987918 4.458365 6.311240 26 C 5.204204 2.363694 3.615463 2.349699 2.869732 27 C 6.352235 3.613440 2.343382 2.640544 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602895 29 C 7.741096 3.611712 2.347469 4.931022 4.929336 30 C 6.834068 2.344119 3.602761 4.781272 4.367993 31 C 5.531432 1.355745 4.055088 3.669419 3.334515 32 H 8.284255 6.171231 6.162947 4.913772 3.115271 33 H 6.208567 2.657362 5.895593 4.683298 2.125866 34 H 4.138297 4.753230 5.717136 0.972631 3.451876 35 H 2.844977 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132991 10.547715 6.047581 6.851562 37 H 4.410409 8.649696 11.382979 6.625032 7.512750 38 H 6.752954 10.705175 12.721580 8.011349 9.059720 39 H 7.106796 9.642309 9.786828 5.758038 7.679754 40 H 4.915242 7.283047 7.966354 3.581162 5.776397 41 H 6.501207 4.497480 2.583701 2.248555 3.931501 42 H 8.765042 4.498112 2.587686 5.970729 5.889133 43 H 7.270201 2.557605 4.499306 5.745326 5.020143 44 H 3.696795 2.323873 6.411461 3.345485 2.051426 45 H 3.625122 3.890308 6.706605 2.569111 2.057797 46 H 4.223709 4.805385 5.409535 2.567568 5.213886 47 H 3.538256 4.576921 6.401254 3.903424 5.931436 48 H 4.648441 3.724795 4.678699 3.272049 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850557 6.688256 0.000000 9 N 9.807414 12.012483 7.606790 0.000000 10 C 1.318938 1.355924 6.152429 10.863510 0.000000 11 C 2.201354 1.318696 5.760589 11.720470 2.082982 12 C 2.440383 3.587347 3.289156 9.909902 3.468118 13 C 3.198073 4.419782 2.953777 9.960420 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690861 6.889074 3.133062 10.287466 6.726610 16 C 4.972025 6.463539 1.301552 8.865629 6.189320 17 C 6.464036 8.097588 2.300816 7.744369 7.716452 18 C 5.741392 7.617625 1.376351 6.843714 7.045622 19 C 8.882923 11.095940 6.465034 1.159422 9.993405 20 C 6.221094 8.289317 2.455748 5.377766 7.516417 21 C 7.229933 9.255105 3.729634 4.819518 8.483125 22 C 7.972690 10.080335 4.867822 3.501363 9.181853 23 C 7.831319 10.037014 5.070820 2.586418 9.012323 24 C 6.911201 9.155782 4.228666 3.501534 8.108917 25 C 6.047571 8.245475 2.849233 4.820586 7.316579 26 C 3.620628 4.165661 4.409835 11.310035 4.258067 27 C 3.999999 4.543621 5.167239 11.523936 4.469543 28 C 4.962129 4.962520 6.509937 12.848233 5.123858 29 C 5.549418 5.068083 7.178518 13.908215 5.571887 30 C 5.279136 4.722373 6.658332 13.739682 5.397733 31 C 4.365606 4.258224 5.336280 12.502773 4.761106 32 H 2.094546 2.144705 6.883436 10.892634 1.077444 33 H 3.224353 2.147026 6.088847 12.467518 3.140560 34 H 3.498017 5.418131 1.960799 8.143183 4.745429 35 H 5.063219 5.866520 3.314885 10.914362 6.005700 36 H 7.351661 8.954630 3.340567 7.705719 8.582475 37 H 7.626009 9.512585 4.075954 5.620156 8.859131 38 H 8.842448 10.900140 5.825735 3.483232 10.019461 39 H 7.088645 9.347297 4.861777 3.484066 8.221064 40 H 5.504929 7.690621 2.492033 5.631934 6.768317 41 H 3.954028 4.919503 4.919190 10.748871 4.542400 42 H 6.460752 5.753883 8.246989 14.916047 6.337612 43 H 6.034406 5.190933 7.413505 14.629546 6.056121 44 H 3.283844 3.899635 3.763564 10.633527 4.107116 45 H 2.618760 4.195402 2.695796 8.930715 3.814724 46 H 5.622633 7.074987 2.924584 9.531944 6.711241 47 H 6.651822 7.841353 3.442858 10.486494 7.718123 48 H 5.879540 6.795512 4.132776 11.228138 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503784 1.499654 2.477765 17 C 7.054118 4.644542 4.772179 3.903883 4.682895 18 C 6.703046 4.263535 4.238303 3.656495 4.325981 19 C 10.730326 8.835804 8.880960 8.881368 9.192132 20 C 7.544460 5.242675 5.249703 4.912691 5.438173 21 C 8.531559 6.310144 6.508855 6.131033 6.725067 22 C 9.485628 7.381231 7.567790 7.321303 7.829380 23 C 9.563991 7.548527 7.584861 7.508280 7.869333 24 C 8.698210 6.686544 6.541144 6.558202 6.809132 25 C 7.652412 5.486385 5.286958 5.200040 5.508934 26 C 3.289896 2.527690 1.516851 2.516199 3.004241 27 C 4.023279 3.635920 2.525855 3.555029 3.567909 28 C 4.603741 4.771058 3.793516 4.696175 4.572022 29 C 4.615160 5.106177 4.334281 5.072600 5.081099 30 C 3.981995 4.383984 3.832053 4.406837 4.702394 31 C 3.266113 3.081878 2.546893 3.134103 3.707943 32 H 3.123195 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824330 3.702741 4.709142 5.898402 34 H 4.705314 2.636689 1.919508 2.479206 3.009011 35 H 4.634236 2.753525 2.157469 1.089601 2.153845 36 H 7.918677 5.584721 5.821917 4.936883 5.688575 37 H 8.707981 6.489846 6.815583 6.306850 7.009021 38 H 10.312035 8.254085 8.534791 8.253636 8.805209 39 H 9.001469 7.130645 6.869671 7.025293 7.144959 40 H 7.109779 4.979520 4.552075 4.566372 4.737740 41 H 4.532058 3.894881 2.722456 3.780313 3.654164 42 H 5.438544 6.153181 5.413634 6.115879 6.037340 43 H 4.437164 5.042141 4.676266 5.095442 5.453629 44 H 2.639063 1.086283 2.183297 2.663828 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183947 4.175126 2.772160 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818481 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191996 5.722688 10.257944 6.734673 27 C 4.828072 7.187824 6.530112 10.533957 7.362848 28 C 6.071542 8.466845 7.874735 11.876805 8.739051 29 C 6.522949 8.911685 8.507786 12.898497 9.517754 30 C 5.829226 8.135196 7.910535 12.682027 9.047036 31 C 4.500165 6.782136 6.560225 11.426205 7.714652 32 H 7.059459 8.501937 7.733302 10.105428 8.039397 33 H 5.474012 7.182305 7.017428 11.440154 8.010597 34 H 2.469949 4.213733 3.203083 7.088034 3.802411 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032718 2.677066 4.580232 2.144418 41 H 4.847869 7.102473 6.268464 9.800991 6.920228 42 H 7.580138 9.971446 9.579791 13.920799 10.586204 43 H 6.474691 8.684830 8.601672 13.554859 9.808985 44 H 3.044552 4.662513 4.599547 9.535214 5.743946 45 H 2.631902 3.929982 3.455317 7.854203 4.314591 46 H 2.745155 4.782292 4.140398 8.473120 5.014344 47 H 2.699077 4.526461 4.395806 9.382354 5.560917 48 H 3.427887 5.713590 5.374943 10.150537 6.475030 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015498 9.053784 8.999349 7.884728 6.674156 27 C 8.706515 9.618795 9.369062 8.138628 7.046379 28 C 10.083505 11.000274 10.732592 9.483812 8.412465 29 C 10.820364 11.833879 11.693966 10.504736 9.356099 30 C 10.279676 11.387051 11.407482 10.316220 9.085434 31 C 8.923707 10.050475 10.126337 9.084721 7.825780 32 H 8.967071 9.530770 9.244712 8.346251 7.705370 33 H 8.978115 10.028429 10.214524 9.380134 8.252388 34 H 5.149012 6.027424 5.843903 4.703084 3.517488 35 H 6.802509 8.064229 8.377822 7.511467 6.139642 36 H 2.909786 4.235109 5.267327 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286222 9.086848 8.704995 7.418142 6.423311 42 H 11.894918 12.899771 12.734089 11.525451 10.396534 43 H 10.990616 12.148200 12.253387 11.212080 9.951461 44 H 6.708043 7.877723 8.206499 7.445260 6.197438 45 H 5.310725 6.356150 6.568063 5.796467 4.630716 46 H 6.362611 7.338382 7.212623 6.061808 4.842097 47 H 6.749159 7.894671 8.044857 7.085372 5.784784 48 H 7.780642 8.868291 8.852745 7.736774 6.467230 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138017 5.136982 5.711882 6.258398 6.254015 33 H 3.394622 4.308566 4.738316 4.449544 3.558701 34 H 3.181728 3.591588 4.973238 5.854999 5.614894 35 H 2.709738 3.938252 4.876728 4.949921 4.039020 36 H 7.234984 8.256507 9.528799 9.938566 9.113649 37 H 8.326345 9.154239 10.513607 11.135868 10.472991 38 H 10.034457 10.646297 12.028687 12.830237 12.335272 39 H 8.100612 8.172246 9.469102 10.584154 10.535685 40 H 5.845239 6.097175 7.445381 8.444293 8.269836 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668827 6.124739 5.451742 46 H 3.360045 3.611669 4.716549 5.485222 5.324340 47 H 3.995924 4.610998 5.522545 5.912968 5.448129 48 H 2.664142 3.038842 3.795240 4.214884 3.949857 31 32 33 34 35 31 C 0.000000 32 H 5.716703 0.000000 33 H 2.932540 4.152788 0.000000 34 H 4.416177 5.389064 5.246802 0.000000 35 H 2.804368 7.004373 4.399137 3.488492 0.000000 36 H 7.763776 9.349424 8.016265 5.250123 5.199813 37 H 9.098926 9.416169 9.050796 5.696624 6.828912 38 H 10.984144 10.352325 10.832845 7.057469 8.936649 39 H 9.376957 8.350204 9.752556 4.963611 8.038001 40 H 7.066940 7.169701 7.724418 2.690499 5.584987 41 H 3.358331 5.064343 5.007924 3.154418 4.414021 42 H 3.376739 6.941875 5.223323 6.904351 5.947248 43 H 2.129389 6.932660 3.785533 6.532424 4.530592 44 H 2.972103 5.153432 2.541027 3.533782 2.451125 45 H 4.130978 4.682550 3.704984 2.395650 3.255621 46 H 4.353295 7.438524 6.392384 2.552608 3.054035 47 H 4.500945 8.579554 6.691701 3.836885 2.508506 48 H 3.199561 7.594904 5.775298 3.652353 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175728 8.844707 10.138046 7.347795 5.422103 42 H 10.993772 12.213868 13.900903 11.566152 9.465809 43 H 9.610530 11.099378 13.062748 11.485292 9.182105 44 H 5.522502 6.719715 8.685222 7.982750 5.776833 45 H 4.826575 5.503572 7.206814 6.318124 4.271887 46 H 5.799913 6.801973 8.358392 6.287464 3.971032 47 H 5.429639 6.936455 8.818261 7.500073 5.133461 48 H 6.718182 8.072323 9.856947 7.990579 5.625224 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246669 4.715722 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371374 6.436876 6.187924 4.651677 4.332074 47 H 4.720075 6.816396 6.074735 4.766617 4.906492 48 H 3.315710 5.103964 4.705257 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632386126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233861258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000003 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3441. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3441. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2810 1483. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 0.000005823 0.000002256 2 9 0.000002906 0.000004347 0.000002035 3 9 -0.000002835 -0.000002473 -0.000001274 4 8 -0.000001105 -0.000001352 -0.000000594 5 7 0.000004914 -0.000001333 0.000000087 6 7 0.000004589 -0.000003684 -0.000000814 7 7 0.000007546 -0.000003067 -0.000000422 8 7 -0.000001508 0.000001240 0.000000372 9 7 -0.000003702 -0.000007506 -0.000003394 10 6 0.000006280 -0.000004914 -0.000001046 11 6 0.000006479 -0.000001011 0.000000402 12 6 0.000003306 0.000000636 0.000000638 13 6 0.000000223 0.000000793 0.000000323 14 6 -0.000001150 0.000003206 0.000001107 15 6 -0.000004115 0.000003414 0.000000824 16 6 -0.000000832 0.000003162 0.000001260 17 6 -0.000000211 0.000004108 0.000001584 18 6 -0.000001017 0.000001773 0.000000384 19 6 -0.000003047 -0.000006074 -0.000002526 20 6 -0.000001643 -0.000000217 -0.000000293 21 6 -0.000000873 0.000000022 -0.000000171 22 6 -0.000001494 -0.000001825 -0.000000828 23 6 -0.000002747 -0.000003980 -0.000001949 24 6 -0.000003466 -0.000004253 -0.000002209 25 6 -0.000003015 -0.000002357 -0.000001278 26 6 0.000000160 0.000000826 0.000000355 27 6 -0.000001291 -0.000000889 -0.000000523 28 6 -0.000001369 -0.000000780 -0.000000528 29 6 -0.000000112 0.000001015 0.000000416 30 6 0.000001350 0.000002759 0.000001215 31 6 0.000001452 0.000002654 0.000001149 32 1 0.000006692 -0.000006794 -0.000001827 33 1 0.000006901 0.000000915 0.000001117 34 1 -0.000001358 -0.000001202 -0.000000637 35 1 -0.000000116 0.000004822 0.000001848 36 1 0.000000121 0.000004944 0.000001956 37 1 0.000000196 0.000001633 0.000000657 38 1 -0.000000752 -0.000001692 -0.000000720 39 1 -0.000004479 -0.000005937 -0.000002814 40 1 -0.000003571 -0.000002566 -0.000001384 41 1 -0.000002339 -0.000002311 -0.000001173 42 1 -0.000000214 0.000001029 0.000000377 43 1 0.000002444 0.000004183 0.000001912 44 1 0.000004138 0.000002388 0.000001431 45 1 0.000003172 0.000000077 0.000000375 46 1 -0.000005142 0.000001788 0.000000084 47 1 -0.000005084 0.000005117 0.000001385 48 1 -0.000004318 0.000003543 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007546 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000048 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= 8.05D-11 DEPred=-4.86D-12 R=-1.66D+01 Trust test=-1.66D+01 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.91069436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -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 0.000231 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.917744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902620 8.103315 6.707147 2 9 0 -1.697562 11.031056 3.033298 3 9 0 2.321391 9.169075 -0.073983 4 8 0 1.177221 8.315229 4.492741 5 7 0 1.079569 11.286803 4.980648 6 7 0 2.365567 11.070357 5.324622 7 7 0 2.158123 13.025403 4.211691 8 7 0 -0.480595 7.326323 6.511784 9 7 0 3.577259 4.015107 12.028385 10 6 0 2.968195 12.140262 4.843229 11 6 0 0.976818 12.448666 4.315860 12 6 0 0.046906 10.313868 5.240958 13 6 0 0.063457 9.133619 4.239666 14 6 0 -1.258226 8.319402 4.395991 15 6 0 -1.262742 7.089748 3.487174 16 6 0 -1.428023 7.895500 5.824430 17 6 0 -2.170539 7.374894 8.072387 18 6 0 -0.877243 7.027824 7.795493 19 6 0 2.820837 4.525192 11.312912 20 6 0 0.069069 6.385243 8.712450 21 6 0 -0.209527 6.270325 10.078510 22 6 0 0.686248 5.659443 10.933961 23 6 0 1.889849 5.153175 10.432448 24 6 0 2.181532 5.265107 9.070314 25 6 0 1.275822 5.875734 8.223189 26 6 0 0.192922 9.629568 2.812041 27 6 0 1.221442 9.171289 1.995207 28 6 0 1.317949 9.627570 0.693819 29 6 0 0.424520 10.533167 0.153483 30 6 0 -0.603803 11.000343 0.960223 31 6 0 -0.697592 10.542462 2.259102 32 1 0 4.028957 12.289574 4.958884 33 1 0 0.036857 12.824706 3.947734 34 1 0 0.991238 7.853634 5.328415 35 1 0 -2.085160 8.975302 4.125423 36 1 0 -2.727349 7.232312 8.982136 37 1 0 -1.127867 6.671791 10.482426 38 1 0 0.464248 5.577294 11.987853 39 1 0 3.110940 4.872826 8.683900 40 1 0 1.495113 5.957154 7.169186 41 1 0 1.937591 8.464214 2.381903 42 1 0 0.535077 10.864550 -0.868062 43 1 0 -1.328212 11.713653 0.596295 44 1 0 -0.907561 10.831578 5.209640 45 1 0 0.199229 9.921170 6.243409 46 1 0 -0.412438 6.452173 3.721747 47 1 0 -2.178366 6.518439 3.627683 48 1 0 -1.197880 7.387575 2.442203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849845 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646892 4.215456 4.784678 0.000000 5 N 5.382678 3.401475 5.619269 3.012946 0.000000 6 N 6.202298 4.664839 5.723789 3.113667 1.348688 7 N 7.487681 4.498037 5.767576 4.819429 2.185704 8 N 2.551095 5.225507 7.390479 2.793353 4.523703 9 N 9.328335 12.568168 13.213928 9.002064 10.430082 10 C 7.364618 5.125961 5.781460 4.238078 2.077062 11 C 6.296853 3.287383 5.642191 4.142070 1.342544 12 C 3.966857 2.903668 5.893422 2.414953 1.442483 13 C 3.993445 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066434 5.789324 2.437372 3.822640 15 C 3.752964 3.991113 5.463649 2.909707 5.033106 16 C 1.731130 4.206516 7.104321 2.955819 4.301269 17 C 1.711847 6.243689 9.474169 4.990551 5.951898 18 C 2.538372 6.275133 8.760416 4.097122 5.467301 19 C 8.171536 11.458369 12.307579 7.973744 9.425974 20 C 3.975418 7.547008 9.488102 4.770617 6.242816 21 C 4.688144 8.632139 10.857321 6.107825 7.267395 22 C 6.059575 9.846688 11.669021 6.984524 8.201453 23 C 6.748997 10.107741 11.256056 6.766576 8.246216 24 C 6.283994 9.205384 9.943776 5.591605 7.362100 25 C 4.971909 7.896413 8.987902 4.458375 6.311281 26 C 5.204198 2.363694 3.615463 2.349699 2.869744 27 C 6.352231 3.613441 2.343382 2.640544 3.661747 28 C 7.503110 4.066477 1.344111 4.021672 4.602910 29 C 7.741095 3.611711 2.347469 4.931022 4.929359 30 C 6.834066 2.344118 3.602760 4.781272 4.368022 31 C 5.531427 1.355745 4.055088 3.669419 3.334540 32 H 8.284198 6.171286 6.163038 4.913767 3.115271 33 H 6.208575 2.657363 5.895502 4.683252 2.125865 34 H 4.138281 4.753233 5.717132 0.972631 3.451869 35 H 2.844977 2.359893 6.090177 3.348694 4.011228 36 H 2.442324 7.132994 10.547708 6.047566 6.851528 37 H 4.410413 8.649697 11.382951 6.625001 7.512701 38 H 6.752958 10.705185 12.721547 8.011324 9.059693 39 H 7.106794 9.642344 9.786811 5.758057 7.679821 40 H 4.915236 7.283079 7.966346 3.581191 5.776465 41 H 6.501202 4.497481 2.583701 2.248554 3.931500 42 H 8.765042 4.498112 2.587686 5.970729 5.889158 43 H 7.270200 2.557605 4.499306 5.745327 5.020175 44 H 3.696782 2.323867 6.411452 3.345485 2.051427 45 H 3.625068 3.890305 6.706613 2.569116 2.057794 46 H 4.223728 4.805380 5.409524 2.567572 5.213882 47 H 3.538287 4.576918 6.401251 3.903427 5.931437 48 H 4.648458 3.724786 4.678698 3.272057 5.180199 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850545 6.688257 0.000000 9 N 9.807405 12.012497 7.606787 0.000000 10 C 1.318938 1.355924 6.152417 10.863497 0.000000 11 C 2.201354 1.318696 5.760601 11.720505 2.082982 12 C 2.440382 3.587346 3.289176 9.909942 3.468117 13 C 3.198092 4.419773 2.953783 9.960427 4.223943 14 C 4.643488 5.818235 2.463229 10.008112 5.715035 15 C 5.690878 6.889068 3.133047 10.287434 6.726620 16 C 4.972006 6.463534 1.301552 8.865627 6.189304 17 C 6.463971 8.097565 2.300816 7.744370 7.716397 18 C 5.741350 7.617614 1.376351 6.843714 7.045586 19 C 8.882910 11.095951 6.465031 1.159422 9.993388 20 C 6.221059 8.289313 2.455747 5.377765 7.516385 21 C 7.229860 9.255075 3.729631 4.819519 8.483056 22 C 7.972628 10.080313 4.867819 3.501363 9.181793 23 C 7.831299 10.037020 5.070818 2.586418 9.012302 24 C 6.911223 9.155815 4.228665 3.501534 8.108936 25 C 6.047590 8.245505 2.849232 4.820586 7.316596 26 C 3.620680 4.165662 4.409837 11.310035 4.258105 27 C 4.000061 4.543608 5.167233 11.523921 4.469584 28 C 4.962204 4.962518 6.509931 12.848214 5.123918 29 C 5.549497 5.068104 7.178515 13.908205 5.571962 30 C 5.279207 4.722409 6.658335 13.739686 5.397807 31 C 4.365664 4.258252 5.336285 12.502784 4.761163 32 H 2.094545 2.144705 6.883416 10.892597 1.077444 33 H 3.224353 2.147027 6.088869 12.467573 3.140560 34 H 3.498014 5.418108 1.960794 8.143180 4.745413 35 H 5.063230 5.866533 3.314887 10.914363 6.005715 36 H 7.351585 8.954602 3.340567 7.705720 8.582409 37 H 7.625904 9.512530 4.075950 5.620157 8.859032 38 H 8.842364 10.900102 5.825733 3.483232 10.019379 39 H 7.088704 9.347354 4.861776 3.484065 8.221117 40 H 5.504994 7.690677 2.492033 5.631934 6.768373 41 H 3.954079 4.919473 4.919180 10.748845 4.542423 42 H 6.460835 5.753909 8.246985 14.916035 6.337693 43 H 6.034476 5.190984 7.413510 14.629557 6.056200 44 H 3.283840 3.899640 3.763600 10.633586 4.107115 45 H 2.618744 4.195403 2.695815 8.930767 3.814714 46 H 5.622645 7.074969 2.924566 9.531904 6.711241 47 H 6.651833 7.841351 3.442839 10.486452 7.718130 48 H 5.879573 6.795510 4.132763 11.228106 6.760854 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439413 1.547852 0.000000 14 C 4.696026 2.528879 1.560203 0.000000 15 C 5.866886 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503783 1.499654 2.477765 17 C 7.054113 4.644526 4.772170 3.903883 4.682903 18 C 6.703053 4.263542 4.238302 3.656493 4.325975 19 C 10.730358 8.835842 8.880967 8.881362 9.192102 20 C 7.544475 5.242694 5.249705 4.912688 5.438157 21 C 8.531555 6.310144 6.508846 6.131029 6.725060 22 C 9.485633 7.381241 7.567784 7.321299 7.829366 23 C 9.564019 7.548561 7.584867 7.508275 7.869306 24 C 8.698257 6.686597 6.541161 6.558197 6.809095 25 C 7.652454 5.486436 5.286975 5.200035 5.508900 26 C 3.289875 2.527691 1.516852 2.516200 3.004239 27 C 4.023242 3.635921 2.525856 3.555029 3.567906 28 C 4.603709 4.771061 3.793516 4.696174 4.572017 29 C 4.615144 5.106181 4.334281 5.072599 5.081092 30 C 3.981997 4.383989 3.832054 4.406837 4.702386 31 C 3.266116 3.081882 2.546894 3.134103 3.707937 32 H 3.123194 4.454179 5.118839 6.635768 7.563478 33 H 1.077242 2.824329 3.702709 4.709133 5.898374 34 H 4.705294 2.636696 1.919509 2.479203 3.009006 35 H 4.634245 2.753521 2.157469 1.089601 2.153845 36 H 7.918670 5.584702 5.821907 4.936884 5.688586 37 H 8.707957 6.489823 6.815563 6.306846 7.009024 38 H 10.312029 8.254084 8.534781 8.253632 8.805200 39 H 9.001533 7.130715 6.869697 7.025288 7.144914 40 H 7.109840 4.979591 4.552105 4.566367 4.737694 41 H 4.532012 3.894882 2.722456 3.780313 3.654164 42 H 5.438530 6.153185 5.413634 6.115878 6.037332 43 H 4.437181 5.042146 4.676267 5.095442 5.453620 44 H 2.639072 1.086283 2.183298 2.663835 4.134530 45 H 3.272357 1.087347 2.157234 2.846540 4.213211 46 H 6.183924 4.175126 2.772160 2.157894 1.088367 47 H 6.752508 4.686125 3.498494 2.163429 1.088348 48 H 5.818466 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586477 2.530798 1.466024 4.218344 0.000000 21 C 4.714141 3.014991 2.496360 3.708416 1.398908 22 C 5.964679 4.392336 3.763901 2.446753 2.417190 23 C 6.305748 5.195448 4.257305 1.426996 2.791349 24 C 5.521196 4.938378 3.753457 2.446515 2.417699 25 C 4.140565 3.761334 2.479098 3.709100 1.398295 26 C 3.835224 6.191991 5.722685 10.257944 6.734672 27 C 4.828070 7.187816 6.530104 10.533942 7.362837 28 C 6.071539 8.466839 7.874727 11.876787 8.739040 29 C 6.522948 8.911682 8.507782 12.898488 9.517749 30 C 5.829227 8.135196 7.910537 12.682031 9.047039 31 C 4.500167 6.782135 6.560228 11.426214 7.714658 32 H 7.059439 8.501867 7.733251 10.105388 8.039347 33 H 5.474023 7.182326 7.017455 11.440207 8.010633 34 H 2.469941 4.213717 3.203071 7.088030 3.802402 35 H 2.117646 4.259944 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825400 2.718420 2.721980 4.570543 2.155825 38 H 6.851463 5.050182 4.634599 2.667579 3.396647 39 H 6.157541 5.876080 4.619403 2.667717 3.397234 40 H 3.756366 4.032713 2.677064 4.580232 2.144417 41 H 4.847864 7.102462 6.268450 9.800967 6.920211 42 H 7.580137 9.971444 9.579787 13.920787 10.586197 43 H 6.474693 8.684832 8.601676 13.554869 9.808992 44 H 3.044568 4.662521 4.599576 9.535271 5.743986 45 H 2.631887 3.929948 3.455317 7.854252 4.314613 46 H 2.745156 4.782300 4.140389 8.473082 5.014323 47 H 2.699076 4.526475 4.395798 9.382314 5.560896 48 H 3.427887 5.713598 5.374937 10.150508 6.475015 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782820 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015488 9.053776 8.999348 7.884736 6.674165 27 C 8.706496 9.618775 9.369048 8.138622 7.046376 28 C 10.083486 11.000254 10.732576 9.483803 8.412459 29 C 10.820352 11.833867 11.693958 10.504733 9.356098 30 C 10.279673 11.387049 11.407485 10.316229 9.085443 31 C 8.923705 10.050476 10.126345 9.084736 7.825794 32 H 8.966977 9.530682 9.244668 8.346255 7.705374 33 H 8.978142 10.028463 10.214572 9.380191 8.252440 34 H 5.148991 6.027407 5.843897 4.703092 3.517498 35 H 6.802510 8.064230 8.377823 7.511467 6.139643 36 H 2.909791 4.235113 5.267328 5.289119 4.294379 37 H 1.080588 2.125969 3.378654 3.863281 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400099 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383945 2.136442 1.079649 41 H 8.286195 9.086820 8.704972 7.418128 6.423301 42 H 11.894906 12.899758 12.734079 11.525445 10.396531 43 H 10.990618 12.148204 12.253396 11.212093 9.951473 44 H 6.708068 7.877757 8.206552 7.445326 6.197502 45 H 5.310721 6.356161 6.568107 5.796537 4.630782 46 H 6.362600 7.338362 7.212589 6.061763 4.842054 47 H 6.749153 7.894656 8.044822 7.085321 5.784736 48 H 7.780635 8.868277 8.852719 7.736740 6.467200 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138067 5.137044 5.711970 6.258499 6.254108 33 H 3.394563 4.308487 4.738231 4.449469 3.558647 34 H 3.181728 3.591586 4.973235 5.854998 5.614894 35 H 2.709740 3.938255 4.876731 4.949924 4.039022 36 H 7.234977 8.256499 9.528793 9.938564 9.113649 37 H 8.326328 9.154214 10.513584 11.135852 10.472982 38 H 10.034444 10.646273 12.028663 12.830221 12.335266 39 H 8.100627 8.172246 9.469097 10.584155 10.535699 40 H 5.845258 6.097182 7.445382 8.444298 8.269850 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197833 5.176405 5.237196 4.263601 45 H 3.443742 4.433336 5.668834 6.124745 5.451745 46 H 3.360039 3.611662 4.716538 5.485210 5.324329 47 H 3.995923 4.610996 5.522541 5.912962 5.448123 48 H 2.664140 3.038843 3.795237 4.214876 3.949846 31 32 33 34 35 31 C 0.000000 32 H 5.716772 0.000000 33 H 2.932495 4.152789 0.000000 34 H 4.416178 5.389049 5.246778 0.000000 35 H 2.804370 7.004390 4.399141 3.488489 0.000000 36 H 7.763775 9.349339 8.016290 5.250106 5.199816 37 H 9.098917 9.416042 9.050809 5.696594 6.828913 38 H 10.984141 10.352210 10.832874 7.057447 8.936651 39 H 9.376978 8.350249 9.752623 4.963631 8.038002 40 H 7.066961 7.169752 7.724477 2.690532 5.584986 41 H 3.358331 5.064387 5.007845 3.154414 4.414023 42 H 3.376739 6.941988 5.223249 6.904349 5.947251 43 H 2.129389 6.932757 3.785498 6.532424 4.530594 44 H 2.972095 5.153430 2.541042 3.533794 2.451127 45 H 4.130980 4.682537 3.704998 2.395663 3.255605 46 H 4.353287 7.438531 6.392347 2.552603 3.054035 47 H 4.500941 8.579566 6.691685 3.836877 2.508507 48 H 3.199552 7.594939 5.775257 3.652351 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263492 0.000000 38 H 4.686119 2.449298 0.000000 39 H 6.304105 4.943526 4.291545 0.000000 40 H 4.768859 4.285824 4.942320 2.465973 0.000000 41 H 8.175716 8.844675 10.138013 7.347788 5.422104 42 H 10.993771 12.213852 13.900887 11.566150 9.465811 43 H 9.610533 11.099374 13.062749 11.485310 9.182121 44 H 5.522506 6.719719 8.685247 7.982829 5.776909 45 H 4.826536 5.503536 7.206811 6.318215 4.271979 46 H 5.799924 6.801973 8.358378 6.287407 3.970973 47 H 5.429657 6.936466 8.818254 7.500009 5.133394 48 H 6.718192 8.072325 9.856937 7.990537 5.625183 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246660 4.715714 0.000000 45 H 4.478376 7.181628 6.118494 1.767061 0.000000 46 H 3.371369 6.436863 6.187913 4.651683 4.332073 47 H 4.720075 6.816390 6.074729 4.766624 4.906482 48 H 3.315716 5.103955 4.705244 4.427657 4.777048 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628288047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229763302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000017 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2825 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3379 1021. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000152 0.000005762 0.000002244 2 9 0.000002939 0.000004344 0.000002032 3 9 -0.000002781 -0.000002501 -0.000001331 4 8 -0.000001081 -0.000001344 -0.000000704 5 7 0.000004808 -0.000001233 0.000000114 6 7 0.000004808 -0.000003865 -0.000001058 7 7 0.000007454 -0.000003174 -0.000000162 8 7 -0.000001535 0.000001331 0.000000320 9 7 -0.000003690 -0.000007494 -0.000003378 10 6 0.000006338 -0.000004745 -0.000001123 11 6 0.000006517 -0.000000878 0.000000316 12 6 0.000003066 0.000000496 0.000000577 13 6 0.000000324 0.000000732 0.000000337 14 6 -0.000001168 0.000003270 0.000001140 15 6 -0.000004135 0.000003440 0.000000878 16 6 -0.000000917 0.000003188 0.000001070 17 6 -0.000000276 0.000004057 0.000001508 18 6 -0.000001137 0.000001763 0.000000666 19 6 -0.000003222 -0.000005977 -0.000002673 20 6 -0.000001632 -0.000000229 -0.000000267 21 6 -0.000000847 -0.000000040 -0.000000091 22 6 -0.000001367 -0.000001879 -0.000000932 23 6 -0.000002727 -0.000003989 -0.000001911 24 6 -0.000003473 -0.000004251 -0.000002021 25 6 -0.000002899 -0.000002380 -0.000001261 26 6 0.000000138 0.000000904 0.000000377 27 6 -0.000001253 -0.000000914 -0.000000520 28 6 -0.000001452 -0.000000763 -0.000000372 29 6 -0.000000063 0.000001007 0.000000329 30 6 0.000001417 0.000002747 0.000001211 31 6 0.000001406 0.000002688 0.000001247 32 1 0.000006675 -0.000006793 -0.000001868 33 1 0.000006971 0.000000881 0.000001215 34 1 -0.000001329 -0.000001204 -0.000000598 35 1 -0.000000157 0.000004836 0.000001861 36 1 0.000000161 0.000004962 0.000001926 37 1 0.000000173 0.000001597 0.000000658 38 1 -0.000000779 -0.000001707 -0.000000748 39 1 -0.000004482 -0.000005895 -0.000002828 40 1 -0.000003539 -0.000002546 -0.000001414 41 1 -0.000002364 -0.000002307 -0.000001190 42 1 -0.000000224 0.000001034 0.000000385 43 1 0.000002427 0.000004198 0.000001928 44 1 0.000004077 0.000002363 0.000001375 45 1 0.000003201 0.000000099 0.000000434 46 1 -0.000005129 0.000001780 0.000000083 47 1 -0.000005075 0.000005093 0.000001365 48 1 -0.000004320 0.000003535 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007494 RMS 0.000002832 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 0.000000047 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= 9.05D-11 DEPred=-2.92D-11 R=-3.10D+00 Trust test=-3.10D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-5.62634269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48158 0.51842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 0.00000 2.65524 R6 1.83801 0.00000 -0.00000 0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 -0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 0.00000 2.49243 R11 2.56233 -0.00000 -0.00000 0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 0.00000 2.49198 R13 2.45958 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0.00095 D98 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 -0.00000 0.00000 -0.00000 3.13891 D105 0.02861 0.00000 -0.00000 -0.00000 -0.00000 0.02861 D106 -3.13393 -0.00000 -0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 -0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 -0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.480126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902627 8.103295 6.707137 2 9 0 -1.697550 11.031066 3.033314 3 9 0 2.321380 9.169078 -0.073993 4 8 0 1.177220 8.315210 4.492730 5 7 0 1.079581 11.286791 4.980643 6 7 0 2.365587 11.070334 5.324580 7 7 0 2.158121 13.025403 4.211693 8 7 0 -0.480596 7.326323 6.511784 9 7 0 3.577260 4.015138 12.028404 10 6 0 2.968206 12.140247 4.843193 11 6 0 0.976816 12.448667 4.315881 12 6 0 0.046921 10.313854 5.240961 13 6 0 0.063461 9.133610 4.239664 14 6 0 -1.258227 8.319401 4.395989 15 6 0 -1.262753 7.089749 3.487168 16 6 0 -1.428024 7.895495 5.824427 17 6 0 -2.170548 7.374875 8.072379 18 6 0 -0.877248 7.027816 7.795491 19 6 0 2.820837 4.525216 11.312928 20 6 0 0.069066 6.385242 8.712451 21 6 0 -0.209543 6.270308 10.078508 22 6 0 0.686233 5.659434 10.933963 23 6 0 1.889849 5.153190 10.432459 24 6 0 2.181543 5.265139 9.070328 25 6 0 1.275833 5.875757 8.223199 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221438 9.171285 1.995200 28 6 0 1.317943 9.627574 0.693816 29 6 0 0.424518 10.533182 0.153488 30 6 0 -0.603798 11.000359 0.960235 31 6 0 -0.697586 10.542470 2.259111 32 1 0 4.028972 12.289553 4.958823 33 1 0 0.036847 12.824717 3.947785 34 1 0 0.991240 7.853618 5.328406 35 1 0 -2.085158 8.975307 4.125426 36 1 0 -2.727361 7.232288 8.982125 37 1 0 -1.127894 6.671755 10.482417 38 1 0 0.464223 5.577273 11.987852 39 1 0 3.110962 4.872876 8.683921 40 1 0 1.495134 5.957189 7.169199 41 1 0 1.937584 8.464203 2.381890 42 1 0 0.535074 10.864570 -0.868055 43 1 0 -1.328204 11.713677 0.596314 44 1 0 -0.907546 10.831565 5.209656 45 1 0 0.199255 9.921152 6.243409 46 1 0 -0.412453 6.452169 3.721738 47 1 0 -2.178380 6.518446 3.627676 48 1 0 -1.197891 7.387580 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849848 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646898 4.215456 4.784679 0.000000 5 N 5.382695 3.401462 5.619264 3.012953 0.000000 6 N 6.202328 4.664818 5.723750 3.113663 1.348688 7 N 7.487694 4.498017 5.767582 4.819446 2.185704 8 N 2.551095 5.225500 7.390485 2.793355 4.523699 9 N 9.328336 12.568154 13.213945 9.002066 10.430066 10 C 7.364642 5.125936 5.781431 4.238085 2.077062 11 C 6.296860 3.287371 5.642211 4.142089 1.342544 12 C 3.966873 2.903666 5.893421 2.414954 1.442483 13 C 3.993451 2.856007 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752954 3.991116 5.463652 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301272 17 C 1.711847 6.243687 9.474173 4.990558 5.951912 18 C 2.538372 6.275128 8.760422 4.097127 5.467304 19 C 8.171536 11.458355 12.307595 7.973747 9.425959 20 C 3.975418 7.546999 9.488111 4.770621 6.242813 21 C 4.688143 8.632133 10.857334 6.107835 7.267404 22 C 6.059574 9.846680 11.669036 6.984533 8.201457 23 C 6.748997 10.107729 11.256070 6.766579 8.246205 24 C 6.283995 9.205369 9.943787 5.591601 7.362075 25 C 4.971911 7.896399 8.987911 4.458370 6.311258 26 C 5.204201 2.363694 3.615463 2.349699 2.869737 27 C 6.352233 3.613441 2.343382 2.640544 3.661743 28 C 7.503111 4.066477 1.344111 4.021673 4.602902 29 C 7.741096 3.611711 2.347469 4.931022 4.929347 30 C 6.834067 2.344118 3.602760 4.781272 4.368007 31 C 5.531430 1.355745 4.055088 3.669419 3.334527 32 H 8.284227 6.171258 6.162992 4.913769 3.115271 33 H 6.208572 2.657363 5.895549 4.683275 2.125866 34 H 4.138289 4.753231 5.717134 0.972631 3.451872 35 H 2.844977 2.359893 6.090176 3.348693 4.011225 36 H 2.442323 7.132992 10.547712 6.047574 6.851544 37 H 4.410411 8.649696 11.382966 6.625017 7.512724 38 H 6.752956 10.705179 12.721564 8.011337 9.059704 39 H 7.106795 9.642326 9.786820 5.758047 7.679784 40 H 4.915239 7.283062 7.966351 3.581176 5.776428 41 H 6.501205 4.497481 2.583701 2.248555 3.931500 42 H 8.765043 4.498112 2.587686 5.970729 5.889145 43 H 7.270201 2.557605 4.499306 5.745327 5.020159 44 H 3.696790 2.323870 6.411456 3.345485 2.051426 45 H 3.625096 3.890307 6.706609 2.569113 2.057795 46 H 4.223718 4.805382 5.409530 2.567570 5.213884 47 H 3.538271 4.576920 6.401253 3.903426 5.931437 48 H 4.648449 3.724791 4.678699 3.272053 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850550 6.688255 0.000000 9 N 9.807406 12.012485 7.606789 0.000000 10 C 1.318938 1.355924 6.152422 10.863499 0.000000 11 C 2.201354 1.318696 5.760594 11.720483 2.082982 12 C 2.440382 3.587346 3.289165 9.909919 3.468117 13 C 3.198082 4.419778 2.953780 9.960423 4.223939 14 C 4.643484 5.818235 2.463230 10.008115 5.715032 15 C 5.690869 6.889071 3.133055 10.287452 6.726615 16 C 4.972016 6.463537 1.301552 8.865628 6.189312 17 C 6.464004 8.097576 2.300816 7.744370 7.716425 18 C 5.741370 7.617619 1.376351 6.843714 7.045603 19 C 8.882913 11.095941 6.465033 1.159422 9.993392 20 C 6.221075 8.289313 2.455748 5.377766 7.516399 21 C 7.229895 9.255088 3.729632 4.819519 8.483089 22 C 7.972657 10.080321 4.867821 3.501363 9.181820 23 C 7.831306 10.037013 5.070819 2.586418 9.012309 24 C 6.911208 9.155795 4.228666 3.501534 8.108923 25 C 6.047578 8.245487 2.849232 4.820586 7.316585 26 C 3.620654 4.165662 4.409836 11.310035 4.258086 27 C 4.000029 4.543615 5.167236 11.523929 4.469563 28 C 4.962166 4.962520 6.509935 12.848223 5.123887 29 C 5.549457 5.068094 7.178517 13.908210 5.571924 30 C 5.279171 4.722391 6.658334 13.739684 5.397770 31 C 4.365634 4.258238 5.336283 12.502778 4.761134 32 H 2.094545 2.144705 6.883425 10.892611 1.077444 33 H 3.224353 2.147027 6.088857 12.467542 3.140560 34 H 3.498015 5.418119 1.960796 8.143181 4.745420 35 H 5.063224 5.866527 3.314886 10.914362 6.005707 36 H 7.351623 8.954615 3.340567 7.705719 8.582442 37 H 7.625956 9.512556 4.075952 5.620156 8.859080 38 H 8.842404 10.900118 5.825734 3.483232 10.019417 39 H 7.088670 9.347322 4.861776 3.484066 8.221086 40 H 5.504958 7.690647 2.492033 5.631934 6.768342 41 H 3.954052 4.919488 4.919186 10.748858 4.542411 42 H 6.460793 5.753896 8.246987 14.916041 6.337652 43 H 6.034441 5.190958 7.413507 14.629550 6.056160 44 H 3.283842 3.899637 3.763581 10.633554 4.107116 45 H 2.618752 4.195402 2.695805 8.930738 3.814719 46 H 5.622639 7.074978 2.924576 9.531927 6.711241 47 H 6.651827 7.841352 3.442849 10.486476 7.718127 48 H 5.879556 6.795512 4.132770 11.228124 6.760842 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439422 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866893 3.896907 2.549992 1.529058 0.000000 16 C 5.365663 2.892120 2.503784 1.499654 2.477765 17 C 7.054115 4.644534 4.772175 3.903883 4.682899 18 C 6.703048 4.263538 4.238302 3.656494 4.325979 19 C 10.730338 8.835821 8.880962 8.881365 9.192119 20 C 7.544465 5.242683 5.249703 4.912690 5.438166 21 C 8.531555 6.310142 6.508850 6.131031 6.725064 22 C 9.485628 7.381234 7.567786 7.321301 7.829374 23 C 9.564002 7.548542 7.584863 7.508278 7.869321 24 C 8.698230 6.686568 6.541152 6.558200 6.809116 25 C 7.652430 5.486408 5.286966 5.200038 5.508919 26 C 3.289886 2.527690 1.516852 2.516200 3.004240 27 C 4.023261 3.635920 2.525856 3.555029 3.567908 28 C 4.603725 4.771059 3.793516 4.696175 4.572020 29 C 4.615152 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702390 31 C 3.266115 3.081880 2.546893 3.134103 3.707940 32 H 3.123195 4.454180 5.118832 6.635764 7.563470 33 H 1.077242 2.824330 3.702725 4.709138 5.898389 34 H 4.705304 2.636692 1.919509 2.479205 3.009009 35 H 4.634241 2.753523 2.157469 1.089601 2.153845 36 H 7.918673 5.584712 5.821912 4.936883 5.688580 37 H 8.707967 6.489834 6.815573 6.306848 7.009023 38 H 10.312029 8.254082 8.534785 8.253634 8.805206 39 H 9.001498 7.130678 6.869683 7.025291 7.144939 40 H 7.109807 4.979554 4.552089 4.566370 4.737719 41 H 4.532035 3.894882 2.722456 3.780313 3.654165 42 H 5.438537 6.153183 5.413634 6.115879 6.037336 43 H 4.437173 5.042144 4.676266 5.095442 5.453625 44 H 2.639067 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846545 4.213214 46 H 6.183936 4.175126 2.772160 2.157894 1.088367 47 H 6.752511 4.686126 3.498494 2.163429 1.088348 48 H 5.818474 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753457 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257943 6.734673 27 C 4.828071 7.187820 6.530108 10.533949 7.362843 28 C 6.071541 8.466842 7.874731 11.876796 8.739046 29 C 6.522949 8.911684 8.507784 12.898492 9.517751 30 C 5.829227 8.135196 7.910536 12.682028 9.047038 31 C 4.500166 6.782135 6.560226 11.426209 7.714654 32 H 7.059449 8.501902 7.733275 10.105403 8.039370 33 H 5.474017 7.182315 7.017440 11.440177 8.010613 34 H 2.469945 4.213726 3.203077 7.088031 3.802406 35 H 2.117646 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718417 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032715 2.677065 4.580232 2.144417 41 H 4.847867 7.102468 6.268457 9.800980 6.920220 42 H 7.580138 9.971445 9.579789 13.920793 10.586200 43 H 6.474692 8.684831 8.601674 13.554863 9.808988 44 H 3.044560 4.662516 4.599561 9.535240 5.743964 45 H 2.631895 3.929965 3.455316 7.854225 4.314600 46 H 2.745155 4.782297 4.140394 8.473103 5.014335 47 H 2.699076 4.526468 4.395803 9.382337 5.560907 48 H 3.427887 5.713594 5.374940 10.150525 6.475023 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015493 9.053779 8.999348 7.884732 6.674160 27 C 8.706505 9.618785 9.369055 8.138625 7.046378 28 C 10.083496 11.000264 10.732584 9.483808 8.412462 29 C 10.820358 11.833873 11.693962 10.504735 9.356099 30 C 10.279674 11.387049 11.407483 10.316224 9.085439 31 C 8.923705 10.050475 10.126340 9.084728 7.825787 32 H 8.967022 9.530723 9.244686 8.346249 7.705369 33 H 8.978126 10.028443 10.214545 9.380160 8.252412 34 H 5.149001 6.027416 5.843900 4.703087 3.517493 35 H 6.802509 8.064229 8.377823 7.511467 6.139642 36 H 2.909788 4.235111 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286209 9.086835 8.704984 7.418136 6.423307 42 H 11.894912 12.899764 12.734084 11.525448 10.396533 43 H 10.990617 12.148201 12.253391 11.212086 9.951467 44 H 6.708054 7.877738 8.206523 7.445291 6.197468 45 H 5.310721 6.356153 6.568082 5.796499 4.630746 46 H 6.362607 7.338374 7.212608 6.061788 4.842077 47 H 6.749157 7.894665 8.044842 7.085349 5.784762 48 H 7.780639 8.868285 8.852734 7.736759 6.467217 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138042 5.137012 5.711925 6.258448 6.254061 33 H 3.394594 4.308528 4.738275 4.449508 3.558675 34 H 3.181728 3.591587 4.973237 5.854999 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234981 8.256503 9.528796 9.938565 9.113649 37 H 8.326336 9.154226 10.513596 11.135860 10.472986 38 H 10.034450 10.646285 12.028675 12.830229 12.335268 39 H 8.100619 8.172246 9.469100 10.584155 10.535692 40 H 5.845249 6.097179 7.445382 8.444296 8.269843 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197836 5.176409 5.237200 4.263605 45 H 3.443741 4.433333 5.668830 6.124742 5.451743 46 H 3.360042 3.611666 4.716544 5.485216 5.324335 47 H 3.995924 4.610997 5.522544 5.912966 5.448127 48 H 2.664142 3.038843 3.795239 4.214881 3.949852 31 32 33 34 35 31 C 0.000000 32 H 5.716737 0.000000 33 H 2.932518 4.152789 0.000000 34 H 4.416178 5.389056 5.246790 0.000000 35 H 2.804370 7.004381 4.399139 3.488491 0.000000 36 H 7.763776 9.349381 8.016277 5.250115 5.199814 37 H 9.098921 9.416104 9.050800 5.696609 6.828912 38 H 10.984142 10.352265 10.832856 7.057458 8.936650 39 H 9.376967 8.350222 9.752587 4.963620 8.038002 40 H 7.066950 7.169723 7.724445 2.690515 5.584987 41 H 3.358331 5.064365 5.007885 3.154416 4.414022 42 H 3.376739 6.941931 5.223287 6.904350 5.947250 43 H 2.129389 6.932708 3.785516 6.532424 4.530594 44 H 2.972099 5.153431 2.541034 3.533787 2.451126 45 H 4.130979 4.682544 3.704991 2.395656 3.255613 46 H 4.353292 7.438528 6.392366 2.552606 3.054035 47 H 4.500944 8.579560 6.691693 3.836881 2.508507 48 H 3.199557 7.594922 5.775278 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263486 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175722 8.844691 10.138030 7.347792 5.422104 42 H 10.993772 12.213860 13.900895 11.566151 9.465810 43 H 9.610531 11.099375 13.062747 11.485301 9.182113 44 H 5.522503 6.719716 8.685233 7.982787 5.776869 45 H 4.826555 5.503553 7.206810 6.318167 4.271931 46 H 5.799919 6.801974 8.358387 6.287438 3.971005 47 H 5.429648 6.936461 8.818259 7.500044 5.133430 48 H 6.718187 8.072324 9.856943 7.990560 5.625206 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657835 6.246664 4.715718 0.000000 45 H 4.478373 7.181625 6.118493 1.767061 0.000000 46 H 3.371372 6.436870 6.187919 4.651680 4.332073 47 H 4.720075 6.816394 6.074732 4.766620 4.906487 48 H 3.315714 5.103960 4.705251 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630551407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232026603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000011 -0.000009 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2606 5. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3231 2938. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000119 0.000005778 0.000002256 2 9 0.000002947 0.000004332 0.000002024 3 9 -0.000002783 -0.000002499 -0.000001315 4 8 -0.000001092 -0.000001382 -0.000000679 5 7 0.000004735 -0.000001404 0.000000100 6 7 0.000004581 -0.000003719 -0.000000907 7 7 0.000007688 -0.000003145 -0.000000312 8 7 -0.000001513 0.000001309 0.000000301 9 7 -0.000003657 -0.000007542 -0.000003350 10 6 0.000006335 -0.000004670 -0.000001170 11 6 0.000006496 -0.000001026 0.000000456 12 6 0.000003172 0.000000616 0.000000589 13 6 0.000000245 0.000000868 0.000000347 14 6 -0.000001156 0.000003202 0.000001101 15 6 -0.000004107 0.000003423 0.000000838 16 6 -0.000000867 0.000003216 0.000001133 17 6 -0.000000236 0.000004102 0.000001579 18 6 -0.000001123 0.000001749 0.000000559 19 6 -0.000003256 -0.000005928 -0.000002719 20 6 -0.000001633 -0.000000228 -0.000000302 21 6 -0.000000837 -0.000000020 -0.000000087 22 6 -0.000001357 -0.000001884 -0.000000886 23 6 -0.000002727 -0.000004003 -0.000001862 24 6 -0.000003476 -0.000004263 -0.000002060 25 6 -0.000002952 -0.000002378 -0.000001264 26 6 0.000000090 0.000000883 0.000000352 27 6 -0.000001327 -0.000000878 -0.000000473 28 6 -0.000001439 -0.000000739 -0.000000486 29 6 -0.000000086 0.000001001 0.000000383 30 6 0.000001379 0.000002733 0.000001262 31 6 0.000001507 0.000002594 0.000001210 32 1 0.000006661 -0.000006804 -0.000001845 33 1 0.000006929 0.000000901 0.000001159 34 1 -0.000001342 -0.000001201 -0.000000624 35 1 -0.000000121 0.000004817 0.000001863 36 1 0.000000141 0.000004945 0.000001933 37 1 0.000000173 0.000001625 0.000000653 38 1 -0.000000768 -0.000001691 -0.000000769 39 1 -0.000004490 -0.000005915 -0.000002828 40 1 -0.000003559 -0.000002554 -0.000001417 41 1 -0.000002330 -0.000002326 -0.000001172 42 1 -0.000000217 0.000001030 0.000000383 43 1 0.000002428 0.000004197 0.000001912 44 1 0.000004186 0.000002362 0.000001418 45 1 0.000003183 0.000000088 0.000000395 46 1 -0.000005145 0.000001789 0.000000078 47 1 -0.000005082 0.000005105 0.000001376 48 1 -0.000004317 0.000003534 0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007688 RMS 0.000002833 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 0.000000020 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= -1.48D-10 DEPred=-2.48D-11 R= 5.96D+00 Trust test= 5.96D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.04995624D-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= 2.22221173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 -0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24439 0.00000 0.00000 0.00000 0.00000 1.24439 D6 -0.85038 -0.00000 0.00000 0.00000 0.00000 -0.85038 D7 -2.93369 0.00000 0.00000 0.00000 0.00000 -2.93369 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 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3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.409898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103303 6.707141 2 9 0 -1.697555 11.031062 3.033307 3 9 0 2.321384 9.169077 -0.073989 4 8 0 1.177221 8.315219 4.492735 5 7 0 1.079576 11.286797 4.980645 6 7 0 2.365579 11.070344 5.324596 7 7 0 2.158122 13.025404 4.211692 8 7 0 -0.480595 7.326323 6.511784 9 7 0 3.577258 4.015124 12.028396 10 6 0 2.968202 12.140254 4.843207 11 6 0 0.976817 12.448667 4.315872 12 6 0 0.046915 10.313860 5.240959 13 6 0 0.063459 9.133614 4.239665 14 6 0 -1.258226 8.319402 4.395990 15 6 0 -1.262748 7.089749 3.487171 16 6 0 -1.428023 7.895498 5.824429 17 6 0 -2.170544 7.374883 8.072382 18 6 0 -0.877246 7.027820 7.795492 19 6 0 2.820837 4.525205 11.312922 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209536 6.270315 10.078509 22 6 0 0.686239 5.659437 10.933962 23 6 0 1.889849 5.153183 10.432455 24 6 0 2.181538 5.265126 9.070323 25 6 0 1.275829 5.875748 8.223196 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221440 9.171287 1.995203 28 6 0 1.317945 9.627572 0.693817 29 6 0 0.424518 10.533175 0.153486 30 6 0 -0.603800 11.000352 0.960230 31 6 0 -0.697588 10.542467 2.259108 32 1 0 4.028966 12.289562 4.958847 33 1 0 0.036851 12.824713 3.947764 34 1 0 0.991240 7.853625 5.328410 35 1 0 -2.085158 8.975305 4.125425 36 1 0 -2.727356 7.232298 8.982130 37 1 0 -1.127883 6.671769 10.482421 38 1 0 0.464233 5.577280 11.987852 39 1 0 3.110953 4.872855 8.683913 40 1 0 1.495126 5.957175 7.169194 41 1 0 1.937587 8.464208 2.381895 42 1 0 0.535075 10.864561 -0.868058 43 1 0 -1.328208 11.713667 0.596306 44 1 0 -0.907552 10.831570 5.209649 45 1 0 0.199244 9.921161 6.243409 46 1 0 -0.412446 6.452171 3.721742 47 1 0 -2.178374 6.518443 3.627679 48 1 0 -1.197886 7.387578 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849847 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382689 3.401467 5.619266 3.012950 0.000000 6 N 6.202316 4.664826 5.723766 3.113664 1.348688 7 N 7.487689 4.498026 5.767579 4.819439 2.185705 8 N 2.551095 5.225502 7.390483 2.793354 4.523701 9 N 9.328335 12.568161 13.213939 9.002066 10.430074 10 C 7.364633 5.125946 5.781443 4.238082 2.077062 11 C 6.296858 3.287376 5.642203 4.142081 1.342544 12 C 3.966867 2.903667 5.893422 2.414954 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789324 2.437372 3.822639 15 C 3.752958 3.991115 5.463650 2.909705 5.033106 16 C 1.731130 4.206515 7.104322 2.955820 4.301271 17 C 1.711847 6.243688 9.474171 4.990555 5.951907 18 C 2.538372 6.275130 8.760419 4.097125 5.467303 19 C 8.171536 11.458361 12.307588 7.973746 9.425967 20 C 3.975418 7.547003 9.488108 4.770620 6.242815 21 C 4.688143 8.632136 10.857329 6.107831 7.267401 22 C 6.059574 9.846683 11.669030 6.984530 8.201456 23 C 6.748997 10.107735 11.256064 6.766578 8.246210 24 C 6.283994 9.205375 9.943783 5.591604 7.362086 25 C 4.971910 7.896405 8.987907 4.458372 6.311268 26 C 5.204200 2.363694 3.615463 2.349699 2.869740 27 C 6.352232 3.613440 2.343382 2.640544 3.661744 28 C 7.503110 4.066477 1.344111 4.021672 4.602905 29 C 7.741095 3.611711 2.347469 4.931022 4.929352 30 C 6.834066 2.344118 3.602760 4.781272 4.368013 31 C 5.531429 1.355745 4.055088 3.669419 3.334532 32 H 8.284216 6.171269 6.163010 4.913768 3.115271 33 H 6.208574 2.657364 5.895530 4.683266 2.125866 34 H 4.138286 4.753232 5.717133 0.972631 3.451870 35 H 2.844977 2.359893 6.090176 3.348694 4.011227 36 H 2.442323 7.132993 10.547710 6.047571 6.851538 37 H 4.410412 8.649696 11.382960 6.625011 7.512716 38 H 6.752957 10.705182 12.721557 8.011332 9.059701 39 H 7.106795 9.642333 9.786817 5.758052 7.679800 40 H 4.915238 7.283069 7.966349 3.581183 5.776443 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765042 4.498112 2.587686 5.970729 5.889150 43 H 7.270200 2.557605 4.499306 5.745326 5.020166 44 H 3.696787 2.323868 6.411454 3.345485 2.051427 45 H 3.625085 3.890306 6.706611 2.569115 2.057795 46 H 4.223722 4.805381 5.409527 2.567570 5.213883 47 H 3.538277 4.576919 6.401252 3.903426 5.931437 48 H 4.648453 3.724789 4.678698 3.272055 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850548 6.688256 0.000000 9 N 9.807407 12.012492 7.606788 0.000000 10 C 1.318938 1.355924 6.152420 10.863500 0.000000 11 C 2.201353 1.318697 5.760597 11.720493 2.082982 12 C 2.440382 3.587346 3.289170 9.909930 3.468117 13 C 3.198086 4.419776 2.953781 9.960425 4.223940 14 C 4.643486 5.818235 2.463229 10.008114 5.715033 15 C 5.690872 6.889070 3.133052 10.287444 6.726617 16 C 4.972012 6.463536 1.301552 8.865628 6.189309 17 C 6.463991 8.097572 2.300816 7.744370 7.716414 18 C 5.741363 7.617617 1.376351 6.843714 7.045597 19 C 8.882913 11.095947 6.465032 1.159422 9.993393 20 C 6.221069 8.289314 2.455748 5.377765 7.516394 21 C 7.229882 9.255084 3.729632 4.819519 8.483077 22 C 7.972646 10.080319 4.867820 3.501363 9.181810 23 C 7.831305 10.037017 5.070819 2.586418 9.012308 24 C 6.911215 9.155804 4.228665 3.501534 8.108929 25 C 6.047584 8.245495 2.849232 4.820586 7.316590 26 C 3.620664 4.165662 4.409836 11.310036 4.258093 27 C 4.000041 4.543612 5.167235 11.523926 4.469571 28 C 4.962181 4.962519 6.509933 12.848220 5.123900 29 C 5.549473 5.068099 7.178516 13.908209 5.571940 30 C 5.279186 4.722399 6.658334 13.739685 5.397785 31 C 4.365646 4.258244 5.336284 12.502781 4.761146 32 H 2.094545 2.144705 6.883422 10.892607 1.077444 33 H 3.224353 2.147027 6.088862 12.467556 3.140560 34 H 3.498014 5.418114 1.960796 8.143181 4.745417 35 H 5.063227 5.866530 3.314886 10.914363 6.005711 36 H 7.351608 8.954611 3.340567 7.705719 8.582430 37 H 7.625936 9.512547 4.075951 5.620156 8.859061 38 H 8.842389 10.900113 5.825734 3.483232 10.019403 39 H 7.088685 9.347336 4.861776 3.484065 8.221100 40 H 5.504973 7.690659 2.492033 5.631934 6.768355 41 H 3.954063 4.919482 4.919183 10.748853 4.542415 42 H 6.460810 5.753902 8.246986 14.916039 6.337669 43 H 6.034455 5.190969 7.413508 14.629554 6.056177 44 H 3.283841 3.899639 3.763589 10.633569 4.107116 45 H 2.618749 4.195403 2.695809 8.930752 3.814717 46 H 5.622641 7.074974 2.924571 9.531917 6.711241 47 H 6.651829 7.841352 3.442845 10.486465 7.718128 48 H 5.879563 6.795511 4.132767 11.228116 6.760847 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439419 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866890 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503783 1.499654 2.477765 17 C 7.054115 4.644531 4.772173 3.903883 4.682900 18 C 6.703051 4.263540 4.238302 3.656494 4.325977 19 C 10.730348 8.835830 8.880965 8.881364 9.192112 20 C 7.544470 5.242688 5.249704 4.912689 5.438162 21 C 8.531556 6.310144 6.508849 6.131030 6.725062 22 C 9.485631 7.381238 7.567786 7.321300 7.829370 23 C 9.564010 7.548551 7.584865 7.508277 7.869315 24 C 8.698242 6.686581 6.541156 6.558199 6.809107 25 C 7.652441 5.486420 5.286970 5.200037 5.508911 26 C 3.289882 2.527691 1.516852 2.516200 3.004239 27 C 4.023253 3.635921 2.525856 3.555029 3.567907 28 C 4.603718 4.771060 3.793516 4.696174 4.572018 29 C 4.615149 5.106180 4.334281 5.072600 5.081094 30 C 3.981997 4.383987 3.832053 4.406837 4.702388 31 C 3.266115 3.081880 2.546893 3.134103 3.707939 32 H 3.123194 4.454179 5.118835 6.635765 7.563473 33 H 1.077242 2.824330 3.702719 4.709136 5.898383 34 H 4.705300 2.636694 1.919509 2.479204 3.009008 35 H 4.634243 2.753522 2.157469 1.089601 2.153845 36 H 7.918672 5.584708 5.821910 4.936883 5.688582 37 H 8.707964 6.489830 6.815569 6.306847 7.009024 38 H 10.312030 8.254084 8.534784 8.253633 8.805203 39 H 9.001513 7.130694 6.869689 7.025290 7.144929 40 H 7.109821 4.979569 4.552096 4.566369 4.737709 41 H 4.532026 3.894882 2.722456 3.780313 3.654164 42 H 5.438535 6.153184 5.413634 6.115879 6.037334 43 H 4.437176 5.042145 4.676266 5.095442 5.453623 44 H 2.639069 1.086283 2.183297 2.663833 4.134528 45 H 3.272355 1.087347 2.157234 2.846543 4.213213 46 H 6.183931 4.175126 2.772160 2.157894 1.088367 47 H 6.752510 4.686126 3.498494 2.163429 1.088348 48 H 5.818471 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191992 5.722686 10.257944 6.734673 27 C 4.828070 7.187819 6.530106 10.533947 7.362841 28 C 6.071540 8.466841 7.874729 11.876793 8.739043 29 C 6.522948 8.911683 8.507783 12.898491 9.517751 30 C 5.829227 8.135196 7.910536 12.682030 9.047038 31 C 4.500166 6.782135 6.560227 11.426212 7.714656 32 H 7.059445 8.501888 7.733266 10.105399 8.039361 33 H 5.474020 7.182320 7.017447 11.440191 8.010622 34 H 2.469944 4.213723 3.203075 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718418 2.721980 4.570542 2.155825 38 H 6.851463 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032714 2.677065 4.580232 2.144417 41 H 4.847865 7.102465 6.268455 9.800975 6.920216 42 H 7.580137 9.971445 9.579788 13.920791 10.586199 43 H 6.474692 8.684831 8.601675 13.554866 9.808990 44 H 3.044564 4.662519 4.599568 9.535254 5.743974 45 H 2.631892 3.929958 3.455317 7.854237 4.314606 46 H 2.745155 4.782298 4.140392 8.473094 5.014330 47 H 2.699076 4.526471 4.395801 9.382327 5.560902 48 H 3.427887 5.713595 5.374939 10.150517 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015492 9.053778 8.999349 7.884734 6.674162 27 C 8.706502 9.618781 9.369053 8.138624 7.046377 28 C 10.083492 11.000260 10.732581 9.483806 8.412461 29 C 10.820356 11.833871 11.693961 10.504735 9.356099 30 C 10.279674 11.387050 11.407484 10.316226 9.085441 31 C 8.923705 10.050476 10.126343 9.084732 7.825790 32 H 8.967005 9.530708 9.244680 8.346252 7.705372 33 H 8.978133 10.028452 10.214557 9.380173 8.252424 34 H 5.148998 6.027413 5.843899 4.703089 3.517496 35 H 6.802509 8.064230 8.377823 7.511467 6.139643 36 H 2.909790 4.235112 5.267328 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286203 9.086829 8.704980 7.418133 6.423304 42 H 11.894910 12.899762 12.734082 11.525447 10.396532 43 H 10.990617 12.148203 12.253393 11.212089 9.951469 44 H 6.708060 7.877747 8.206536 7.445306 6.197483 45 H 5.310722 6.356158 6.568094 5.796515 4.630762 46 H 6.362604 7.338368 7.212600 6.061777 4.842068 47 H 6.749155 7.894661 8.044833 7.085337 5.784751 48 H 7.780637 8.868281 8.852728 7.736751 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138052 5.137025 5.711943 6.258469 6.254080 33 H 3.394582 4.308511 4.738257 4.449492 3.558664 34 H 3.181728 3.591587 4.973236 5.854998 5.614894 35 H 2.709740 3.938254 4.876730 4.949923 4.039021 36 H 7.234979 8.256502 9.528795 9.938565 9.113649 37 H 8.326333 9.154222 10.513591 11.135857 10.472984 38 H 10.034448 10.646280 12.028670 12.830226 12.335268 39 H 8.100623 8.172247 9.469099 10.584155 10.535695 40 H 5.845253 6.097180 7.445382 8.444297 8.269846 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899031 4.197834 5.176407 5.237198 4.263603 45 H 3.443741 4.433334 5.668832 6.124743 5.451744 46 H 3.360041 3.611664 4.716541 5.485213 5.324332 47 H 3.995923 4.610997 5.522542 5.912964 5.448125 48 H 2.664141 3.038843 3.795238 4.214878 3.949849 31 32 33 34 35 31 C 0.000000 32 H 5.716751 0.000000 33 H 2.932509 4.152789 0.000000 34 H 4.416178 5.389053 5.246785 0.000000 35 H 2.804370 7.004385 4.399140 3.488490 0.000000 36 H 7.763776 9.349365 8.016283 5.250112 5.199815 37 H 9.098920 9.416080 9.050805 5.696604 6.828913 38 H 10.984142 10.352245 10.832865 7.057454 8.936650 39 H 9.376972 8.350234 9.752602 4.963625 8.038002 40 H 7.066955 7.169735 7.724459 2.690522 5.584986 41 H 3.358331 5.064373 5.007869 3.154415 4.414023 42 H 3.376739 6.941954 5.223272 6.904350 5.947250 43 H 2.129389 6.932728 3.785509 6.532424 4.530594 44 H 2.972097 5.153431 2.541037 3.533790 2.451127 45 H 4.130979 4.682541 3.704993 2.395659 3.255610 46 H 4.353290 7.438528 6.392359 2.552605 3.054035 47 H 4.500942 8.579562 6.691690 3.836880 2.508507 48 H 3.199554 7.594929 5.775270 3.652352 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263488 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768861 4.285824 4.942320 2.465972 0.000000 41 H 8.175720 8.844685 10.138024 7.347791 5.422104 42 H 10.993771 12.213857 13.900892 11.566151 9.465810 43 H 9.610532 11.099375 13.062748 11.485305 9.182116 44 H 5.522505 6.719718 8.685240 7.982805 5.776886 45 H 4.826548 5.503547 7.206812 6.318187 4.271952 46 H 5.799921 6.801973 8.358383 6.287425 3.970992 47 H 5.429651 6.936463 8.818256 7.500029 5.133415 48 H 6.718189 8.072324 9.856940 7.990550 5.625196 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246662 4.715716 0.000000 45 H 4.478374 7.181626 6.118493 1.767061 0.000000 46 H 3.371371 6.436867 6.187916 4.651681 4.332073 47 H 4.720075 6.816392 6.074731 4.766622 4.906485 48 H 3.315714 5.103958 4.705248 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629493638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6230968861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3091 1659. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000113 0.000005773 0.000002254 2 9 0.000002923 0.000004350 0.000002037 3 9 -0.000002811 -0.000002489 -0.000001301 4 8 -0.000001092 -0.000001360 -0.000000653 5 7 0.000004899 -0.000001215 0.000000072 6 7 0.000004738 -0.000003841 -0.000000953 7 7 0.000007477 -0.000003156 -0.000000255 8 7 -0.000001473 0.000001296 0.000000316 9 7 -0.000003637 -0.000007535 -0.000003326 10 6 0.000006298 -0.000004805 -0.000001117 11 6 0.000006442 -0.000000893 0.000000374 12 6 0.000003156 0.000000559 0.000000597 13 6 0.000000286 0.000000758 0.000000342 14 6 -0.000001161 0.000003225 0.000001124 15 6 -0.000004116 0.000003427 0.000000851 16 6 -0.000000914 0.000003204 0.000001138 17 6 -0.000000268 0.000004087 0.000001540 18 6 -0.000001116 0.000001764 0.000000572 19 6 -0.000003373 -0.000005866 -0.000002834 20 6 -0.000001638 -0.000000225 -0.000000287 21 6 -0.000000864 -0.000000028 -0.000000066 22 6 -0.000001296 -0.000001921 -0.000000931 23 6 -0.000002644 -0.000004043 -0.000001839 24 6 -0.000003485 -0.000004262 -0.000001957 25 6 -0.000002899 -0.000002391 -0.000001269 26 6 0.000000161 0.000000859 0.000000353 27 6 -0.000001277 -0.000000905 -0.000000525 28 6 -0.000001408 -0.000000780 -0.000000443 29 6 -0.000000082 0.000001010 0.000000372 30 6 0.000001381 0.000002764 0.000001207 31 6 0.000001426 0.000002671 0.000001206 32 1 0.000006689 -0.000006808 -0.000001851 33 1 0.000006953 0.000000895 0.000001191 34 1 -0.000001346 -0.000001192 -0.000000623 35 1 -0.000000135 0.000004829 0.000001855 36 1 0.000000141 0.000004949 0.000001938 37 1 0.000000168 0.000001613 0.000000647 38 1 -0.000000788 -0.000001694 -0.000000763 39 1 -0.000004501 -0.000005887 -0.000002833 40 1 -0.000003557 -0.000002539 -0.000001421 41 1 -0.000002358 -0.000002311 -0.000001185 42 1 -0.000000218 0.000001035 0.000000378 43 1 0.000002437 0.000004196 0.000001922 44 1 0.000004120 0.000002371 0.000001406 45 1 0.000003186 0.000000080 0.000000424 46 1 -0.000005138 0.000001786 0.000000082 47 1 -0.000005082 0.000005106 0.000001377 48 1 -0.000004319 0.000003540 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007535 RMS 0.000002833 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 0.000000032 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= 9.60D-11 DEPred=-1.41D-12 R=-6.81D+01 Trust test=-6.81D+01 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.42756388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.362646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103275 6.707129 2 9 0 -1.697539 11.031075 3.033329 3 9 0 2.321367 9.169079 -0.074003 4 8 0 1.177218 8.315194 4.492720 5 7 0 1.079593 11.286780 4.980640 6 7 0 2.365606 11.070313 5.324545 7 7 0 2.158123 13.025400 4.211695 8 7 0 -0.480596 7.326323 6.511784 9 7 0 3.577262 4.015169 12.028422 10 6 0 2.968218 12.140231 4.843162 11 6 0 0.976818 12.448666 4.315898 12 6 0 0.046935 10.313843 5.240964 13 6 0 0.063464 9.133603 4.239662 14 6 0 -1.258228 8.319401 4.395988 15 6 0 -1.262764 7.089752 3.487163 16 6 0 -1.428026 7.895491 5.824425 17 6 0 -2.170557 7.374856 8.072371 18 6 0 -0.877252 7.027809 7.795488 19 6 0 2.820838 4.525239 11.312942 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209558 6.270290 10.078505 22 6 0 0.686219 5.659423 10.933964 23 6 0 1.889848 5.153205 10.432469 24 6 0 2.181556 5.265171 9.070342 25 6 0 1.275844 5.875782 8.223209 26 6 0 0.192924 9.629565 2.812041 27 6 0 1.221433 9.171282 1.995194 28 6 0 1.317936 9.627577 0.693812 29 6 0 0.424516 10.533194 0.153493 30 6 0 -0.603794 11.000373 0.960246 31 6 0 -0.697581 10.542478 2.259120 32 1 0 4.028987 12.289531 4.958771 33 1 0 0.036843 12.824727 3.947829 34 1 0 0.991241 7.853605 5.328399 35 1 0 -2.085156 8.975312 4.125429 36 1 0 -2.727373 7.232263 8.982115 37 1 0 -1.127921 6.671716 10.482408 38 1 0 0.464199 5.577248 11.987849 39 1 0 3.110985 4.872929 8.683941 40 1 0 1.495156 5.957227 7.169212 41 1 0 1.937575 8.464193 2.381877 42 1 0 0.535070 10.864587 -0.868049 43 1 0 -1.328197 11.713698 0.596332 44 1 0 -0.907532 10.831554 5.209670 45 1 0 0.199277 9.921136 6.243410 46 1 0 -0.412467 6.452165 3.721729 47 1 0 -2.178394 6.518454 3.627671 48 1 0 -1.197902 7.387585 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849853 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646904 4.215455 4.784679 0.000000 5 N 5.382713 3.401451 5.619260 3.012959 0.000000 6 N 6.202355 4.664800 5.723719 3.113659 1.348688 7 N 7.487708 4.498001 5.767588 4.819460 2.185704 8 N 2.551095 5.225494 7.390490 2.793355 4.523694 9 N 9.328335 12.568141 13.213960 9.002068 10.430048 10 C 7.364666 5.125916 5.781408 4.238089 2.077062 11 C 6.296869 3.287360 5.642228 4.142103 1.342544 12 C 3.966889 2.903664 5.893420 2.414955 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822639 15 C 3.752943 3.991118 5.463653 2.909702 5.033106 16 C 1.731130 4.206512 7.104325 2.955823 4.301275 17 C 1.711847 6.243687 9.474177 4.990565 5.951926 18 C 2.538372 6.275123 8.760428 4.097131 5.467307 19 C 8.171536 11.458343 12.307608 7.973749 9.425944 20 C 3.975418 7.546992 9.488120 4.770625 6.242809 21 C 4.688142 8.632130 10.857347 6.107845 7.267414 22 C 6.059573 9.846673 11.669050 6.984542 8.201461 23 C 6.748997 10.107718 11.256082 6.766582 8.246192 24 C 6.283996 9.205354 9.943796 5.591597 7.362049 25 C 4.971912 7.896386 8.987917 4.458364 6.311234 26 C 5.204205 2.363694 3.615463 2.349699 2.869732 27 C 6.352236 3.613440 2.343382 2.640545 3.661740 28 C 7.503112 4.066477 1.344111 4.021673 4.602896 29 C 7.741097 3.611712 2.347469 4.931022 4.929338 30 C 6.834069 2.344119 3.602760 4.781272 4.367996 31 C 5.531433 1.355745 4.055088 3.669419 3.334517 32 H 8.284255 6.171235 6.162954 4.913771 3.115271 33 H 6.208573 2.657363 5.895587 4.683295 2.125866 34 H 4.138297 4.753230 5.717136 0.972631 3.451874 35 H 2.844977 2.359892 6.090174 3.348693 4.011223 36 H 2.442323 7.132992 10.547715 6.047581 6.851561 37 H 4.410409 8.649697 11.382980 6.625032 7.512748 38 H 6.752954 10.705175 12.721580 8.011349 9.059716 39 H 7.106797 9.642307 9.786827 5.758036 7.679745 40 H 4.915242 7.283046 7.966353 3.581159 5.776390 41 H 6.501207 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889135 43 H 7.270203 2.557605 4.499306 5.745326 5.020146 44 H 3.696799 2.323872 6.411460 3.345485 2.051426 45 H 3.625123 3.890307 6.706606 2.569111 2.057796 46 H 4.223708 4.805384 5.409533 2.567568 5.213886 47 H 3.538254 4.576922 6.401254 3.903424 5.931436 48 H 4.648440 3.724794 4.678699 3.272050 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850553 6.688253 0.000000 9 N 9.807402 12.012470 7.606790 0.000000 10 C 1.318938 1.355924 6.152425 10.863495 0.000000 11 C 2.201354 1.318697 5.760588 11.720461 2.082982 12 C 2.440383 3.587346 3.289156 9.909898 3.468117 13 C 3.198074 4.419781 2.953777 9.960418 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690861 6.889073 3.133063 10.287469 6.726610 16 C 4.972024 6.463539 1.301551 8.865629 6.189318 17 C 6.464033 8.097588 2.300816 7.744369 7.716450 18 C 5.741387 7.617623 1.376351 6.843714 7.045618 19 C 8.882912 11.095929 6.465034 1.159422 9.993391 20 C 6.221086 8.289312 2.455748 5.377766 7.516409 21 C 7.229926 9.255101 3.729633 4.819518 8.483118 22 C 7.972681 10.080328 4.867822 3.501363 9.181844 23 C 7.831308 10.037004 5.070820 2.586418 9.012311 24 C 6.911189 9.155772 4.228666 3.501534 8.108905 25 C 6.047561 8.245466 2.849233 4.820586 7.316569 26 C 3.620632 4.165661 4.409835 11.310033 4.258070 27 C 4.000003 4.543621 5.167239 11.523935 4.469546 28 C 4.962135 4.962521 6.509937 12.848232 5.123862 29 C 5.549424 5.068086 7.178518 13.908213 5.571893 30 C 5.279141 4.722377 6.658332 13.739680 5.397739 31 C 4.365610 4.258226 5.336280 12.502772 4.761110 32 H 2.094546 2.144705 6.883431 10.892616 1.077444 33 H 3.224353 2.147027 6.088847 12.467512 3.140560 34 H 3.498014 5.418127 1.960799 8.143182 4.745425 35 H 5.063219 5.866522 3.314885 10.914361 6.005701 36 H 7.351658 8.954631 3.340567 7.705719 8.582473 37 H 7.626004 9.512583 4.075954 5.620156 8.859126 38 H 8.842439 10.900134 5.825735 3.483232 10.019452 39 H 7.088632 9.347285 4.861777 3.484066 8.221049 40 H 5.504918 7.690612 2.492034 5.631934 6.768306 41 H 3.954031 4.919501 4.919190 10.748870 4.542401 42 H 6.460759 5.753886 8.246989 14.916046 6.337619 43 H 6.034411 5.190938 7.413505 14.629544 6.056128 44 H 3.283844 3.899635 3.763565 10.633525 4.107116 45 H 2.618759 4.195402 2.695795 8.930711 3.814723 46 H 5.622632 7.074985 2.924585 9.531948 6.711240 47 H 6.651822 7.841353 3.442859 10.486498 7.718123 48 H 5.879542 6.795513 4.132777 11.228141 6.760832 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439430 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866898 3.896908 2.549992 1.529058 0.000000 16 C 5.365663 2.892121 2.503785 1.499654 2.477765 17 C 7.054120 4.644543 4.772179 3.903882 4.682895 18 C 6.703045 4.263535 4.238303 3.656495 4.325982 19 C 10.730318 8.835801 8.880958 8.881368 9.192135 20 C 7.544457 5.242673 5.249702 4.912691 5.438174 21 C 8.531557 6.310143 6.508855 6.131033 6.725068 22 C 9.485624 7.381229 7.567789 7.321303 7.829382 23 C 9.563985 7.548524 7.584860 7.508280 7.869336 24 C 8.698203 6.686540 6.541143 6.558202 6.809135 25 C 7.652405 5.486382 5.286957 5.200040 5.508937 26 C 3.289895 2.527690 1.516852 2.516200 3.004241 27 C 4.023276 3.635920 2.525856 3.555029 3.567909 28 C 4.603739 4.771058 3.793516 4.696175 4.572022 29 C 4.615159 5.106178 4.334281 5.072600 5.081099 30 C 3.981996 4.383984 3.832053 4.406838 4.702393 31 C 3.266114 3.081878 2.546893 3.134103 3.707943 32 H 3.123195 4.454180 5.118826 6.635760 7.563462 33 H 1.077242 2.824330 3.702739 4.709142 5.898401 34 H 4.705311 2.636688 1.919508 2.479207 3.009013 35 H 4.634238 2.753524 2.157469 1.089601 2.153845 36 H 7.918679 5.584722 5.821917 4.936883 5.688574 37 H 8.707981 6.489846 6.815583 6.306850 7.009022 38 H 10.312032 8.254083 8.534791 8.253636 8.805211 39 H 9.001460 7.130641 6.869669 7.025293 7.144963 40 H 7.109772 4.979516 4.552073 4.566373 4.737744 41 H 4.532055 3.894882 2.722456 3.780313 3.654164 42 H 5.438543 6.153181 5.413634 6.115879 6.037339 43 H 4.437166 5.042142 4.676266 5.095443 5.453628 44 H 2.639063 1.086283 2.183297 2.663828 4.134526 45 H 3.272351 1.087347 2.157234 2.846550 4.213217 46 H 6.183945 4.175126 2.772160 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818481 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257942 6.734673 27 C 4.828072 7.187824 6.530112 10.533956 7.362848 28 C 6.071542 8.466845 7.874735 11.876804 8.739051 29 C 6.522949 8.911685 8.507786 12.898495 9.517754 30 C 5.829227 8.135197 7.910536 12.682025 9.047036 31 C 4.500166 6.782136 6.560225 11.426203 7.714652 32 H 7.059458 8.501934 7.733296 10.105411 8.039388 33 H 5.474014 7.182309 7.017429 11.440149 8.010596 34 H 2.469949 4.213733 3.203082 7.088032 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032718 2.677066 4.580231 2.144418 41 H 4.847868 7.102473 6.268463 9.800991 6.920228 42 H 7.580138 9.971447 9.579791 13.920798 10.586203 43 H 6.474692 8.684831 8.601672 13.554857 9.808985 44 H 3.044554 4.662516 4.599549 9.535212 5.743946 45 H 2.631901 3.929982 3.455316 7.854199 4.314589 46 H 2.745155 4.782293 4.140399 8.473124 5.014346 47 H 2.699076 4.526461 4.395807 9.382357 5.560918 48 H 3.427887 5.713590 5.374943 10.150540 6.475031 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015498 9.053783 8.999348 7.884727 6.674155 27 C 8.706515 9.618794 9.369061 8.138627 7.046378 28 C 10.083505 11.000274 10.732591 9.483811 8.412465 29 C 10.820364 11.833879 11.693965 10.504735 9.356098 30 C 10.279676 11.387051 11.407481 10.316218 9.085434 31 C 8.923706 10.050475 10.126336 9.084720 7.825779 32 H 8.967062 9.530759 9.244697 8.346236 7.705358 33 H 8.978115 10.028427 10.214520 9.380129 8.252384 34 H 5.149011 6.027424 5.843902 4.703082 3.517487 35 H 6.802508 8.064228 8.377822 7.511467 6.139642 36 H 2.909786 4.235109 5.267327 5.289122 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286222 9.086848 8.704995 7.418142 6.423310 42 H 11.894918 12.899771 12.734088 11.525450 10.396533 43 H 10.990616 12.148199 12.253386 11.212079 9.951460 44 H 6.708044 7.877723 8.206498 7.445258 6.197437 45 H 5.310723 6.356148 6.568060 5.796463 4.630712 46 H 6.362614 7.338384 7.212627 6.061813 4.842100 47 H 6.749160 7.894673 8.044860 7.085376 5.784787 48 H 7.780644 8.868293 8.852748 7.736777 6.467233 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138020 5.136986 5.711888 6.258406 6.254022 33 H 3.394619 4.308561 4.738311 4.449539 3.558698 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234984 8.256507 9.528799 9.938567 9.113650 37 H 8.326345 9.154239 10.513608 11.135869 10.472991 38 H 10.034456 10.646297 12.028687 12.830237 12.335271 39 H 8.100610 8.172245 9.469101 10.584152 10.535684 40 H 5.845238 6.097174 7.445380 8.444292 8.269835 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899035 4.197839 5.176412 5.237203 4.263609 45 H 3.443740 4.433330 5.668828 6.124740 5.451742 46 H 3.360044 3.611668 4.716547 5.485220 5.324339 47 H 3.995924 4.610998 5.522545 5.912968 5.448129 48 H 2.664143 3.038843 3.795240 4.214884 3.949856 31 32 33 34 35 31 C 0.000000 32 H 5.716708 0.000000 33 H 2.932537 4.152789 0.000000 34 H 4.416178 5.389060 5.246799 0.000000 35 H 2.804369 7.004374 4.399139 3.488492 0.000000 36 H 7.763777 9.349420 8.016270 5.250123 5.199813 37 H 9.098926 9.416162 9.050798 5.696624 6.828912 38 H 10.984144 10.352314 10.832844 7.057468 8.936649 39 H 9.376956 8.350186 9.752549 4.963609 8.038001 40 H 7.066939 7.169688 7.724412 2.690497 5.584987 41 H 3.358331 5.064346 5.007918 3.154418 4.414021 42 H 3.376739 6.941884 5.223318 6.904351 5.947249 43 H 2.129389 6.932668 3.785532 6.532424 4.530593 44 H 2.972102 5.153432 2.541028 3.533782 2.451125 45 H 4.130978 4.682549 3.704985 2.395650 3.255620 46 H 4.353295 7.438524 6.392382 2.552610 3.054035 47 H 4.500946 8.579554 6.691701 3.836885 2.508507 48 H 3.199560 7.594907 5.775296 3.652355 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175728 8.844707 10.138046 7.347794 5.422102 42 H 10.993773 12.213869 13.900903 11.566150 9.465808 43 H 9.610531 11.099378 13.062747 11.485290 9.182104 44 H 5.522505 6.719717 8.685222 7.982748 5.776831 45 H 4.826575 5.503571 7.206812 6.318120 4.271884 46 H 5.799914 6.801975 8.358395 6.287469 3.971036 47 H 5.429638 6.936455 8.818262 7.500078 5.133464 48 H 6.718182 8.072324 9.856949 7.990583 5.625228 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657837 6.246668 4.715721 0.000000 45 H 4.478370 7.181622 6.118492 1.767061 0.000000 46 H 3.371373 6.436875 6.187923 4.651678 4.332074 47 H 4.720075 6.816396 6.074736 4.766618 4.906491 48 H 3.315711 5.103964 4.705256 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632640884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234116033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000014 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2353. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2353. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000151 0.000005770 0.000002269 2 9 0.000002933 0.000004335 0.000002033 3 9 -0.000002826 -0.000002478 -0.000001284 4 8 -0.000001095 -0.000001373 -0.000000658 5 7 0.000004770 -0.000001320 0.000000021 6 7 0.000004581 -0.000003710 -0.000000806 7 7 0.000007533 -0.000003135 -0.000000430 8 7 -0.000001403 0.000001293 0.000000299 9 7 -0.000003662 -0.000007546 -0.000003355 10 6 0.000006322 -0.000004768 -0.000001121 11 6 0.000006570 -0.000000967 0.000000488 12 6 0.000003240 0.000000626 0.000000615 13 6 0.000000211 0.000000797 0.000000331 14 6 -0.000001156 0.000003170 0.000001095 15 6 -0.000004097 0.000003433 0.000000819 16 6 -0.000000958 0.000003274 0.000001129 17 6 -0.000000258 0.000004162 0.000001602 18 6 -0.000001129 0.000001706 0.000000538 19 6 -0.000003212 -0.000005948 -0.000002681 20 6 -0.000001637 -0.000000234 -0.000000271 21 6 -0.000000879 0.000000015 -0.000000113 22 6 -0.000001407 -0.000001865 -0.000000873 23 6 -0.000002677 -0.000004032 -0.000001866 24 6 -0.000003468 -0.000004263 -0.000002096 25 6 -0.000002967 -0.000002375 -0.000001282 26 6 0.000000159 0.000000814 0.000000328 27 6 -0.000001348 -0.000000868 -0.000000470 28 6 -0.000001343 -0.000000811 -0.000000506 29 6 -0.000000120 0.000001022 0.000000402 30 6 0.000001323 0.000002768 0.000001256 31 6 0.000001472 0.000002611 0.000001186 32 1 0.000006684 -0.000006802 -0.000001832 33 1 0.000006956 0.000000886 0.000001161 34 1 -0.000001365 -0.000001195 -0.000000642 35 1 -0.000000098 0.000004815 0.000001857 36 1 0.000000139 0.000004929 0.000001934 37 1 0.000000194 0.000001628 0.000000639 38 1 -0.000000769 -0.000001691 -0.000000747 39 1 -0.000004493 -0.000005922 -0.000002827 40 1 -0.000003574 -0.000002554 -0.000001423 41 1 -0.000002335 -0.000002316 -0.000001168 42 1 -0.000000208 0.000001033 0.000000361 43 1 0.000002443 0.000004188 0.000001911 44 1 0.000004167 0.000002399 0.000001441 45 1 0.000003176 0.000000061 0.000000406 46 1 -0.000005138 0.000001781 0.000000080 47 1 -0.000005087 0.000005118 0.000001387 48 1 -0.000004313 0.000003538 0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007546 RMS 0.000002834 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 0.000000029 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= -6.59D-11 DEPred=-1.36D-11 R= 4.84D+00 Trust test= 4.84D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.21047883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221174D-03 Skip linear search -- no minimum in search direction. 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 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 -0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000028 0.000004 NO Predicted change in Energy=-1.207343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902625 8.103302 6.707141 2 9 0 -1.697554 11.031063 3.033308 3 9 0 2.321382 9.169074 -0.073990 4 8 0 1.177221 8.315218 4.492734 5 7 0 1.079577 11.286797 4.980644 6 7 0 2.365581 11.070344 5.324594 7 7 0 2.158123 13.025403 4.211689 8 7 0 -0.480595 7.326324 6.511785 9 7 0 3.577258 4.015125 12.028397 10 6 0 2.968203 12.140253 4.843204 11 6 0 0.976818 12.448667 4.315871 12 6 0 0.046916 10.313861 5.240960 13 6 0 0.063460 9.133615 4.239665 14 6 0 -1.258226 8.319403 4.395991 15 6 0 -1.262749 7.089750 3.487172 16 6 0 -1.428023 7.895499 5.824429 17 6 0 -2.170545 7.374881 8.072382 18 6 0 -0.877246 7.027819 7.795492 19 6 0 2.820836 4.525205 11.312922 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209539 6.270309 10.078508 22 6 0 0.686236 5.659431 10.933962 23 6 0 1.889848 5.153184 10.432456 24 6 0 2.181541 5.265131 9.070324 25 6 0 1.275831 5.875753 8.223197 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221439 9.171286 1.995203 28 6 0 1.317944 9.627571 0.693817 29 6 0 0.424518 10.533175 0.153485 30 6 0 -0.603800 11.000352 0.960231 31 6 0 -0.697588 10.542468 2.259108 32 1 0 4.028968 12.289561 4.958842 33 1 0 0.036852 12.824714 3.947765 34 1 0 0.991240 7.853625 5.328410 35 1 0 -2.085158 8.975306 4.125426 36 1 0 -2.727358 7.232295 8.982129 37 1 0 -1.127888 6.671759 10.482419 38 1 0 0.464227 5.577271 11.987851 39 1 0 3.110958 4.872865 8.683916 40 1 0 1.495130 5.957184 7.169196 41 1 0 1.937586 8.464206 2.381895 42 1 0 0.535073 10.864560 -0.868059 43 1 0 -1.328207 11.713667 0.596307 44 1 0 -0.907550 10.831571 5.209650 45 1 0 0.199246 9.921161 6.243409 46 1 0 -0.412447 6.452172 3.721743 47 1 0 -2.178375 6.518445 3.627680 48 1 0 -1.197887 7.387579 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849848 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382691 3.401466 5.619266 3.012950 0.000000 6 N 6.202319 4.664825 5.723765 3.113665 1.348688 7 N 7.487692 4.498024 5.767580 4.819440 2.185705 8 N 2.551095 5.225502 7.390482 2.793354 4.523701 9 N 9.328335 12.568160 13.213939 9.002066 10.430074 10 C 7.364635 5.125945 5.781442 4.238082 2.077062 11 C 6.296860 3.287375 5.642204 4.142082 1.342544 12 C 3.966869 2.903666 5.893422 2.414954 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437372 3.822640 15 C 3.752957 3.991115 5.463649 2.909705 5.033106 16 C 1.731130 4.206515 7.104322 2.955820 4.301272 17 C 1.711847 6.243689 9.474171 4.990556 5.951909 18 C 2.538372 6.275130 8.760419 4.097126 5.467305 19 C 8.171536 11.458361 12.307589 7.973746 9.425967 20 C 3.975418 7.547003 9.488108 4.770621 6.242816 21 C 4.688143 8.632138 10.857330 6.107833 7.267406 22 C 6.059574 9.846685 11.669031 6.984531 8.201460 23 C 6.748997 10.107735 11.256065 6.766579 8.246211 24 C 6.283995 9.205374 9.943782 5.591603 7.362083 25 C 4.971910 7.896403 8.987906 4.458371 6.311265 26 C 5.204200 2.363694 3.615463 2.349699 2.869740 27 C 6.352232 3.613440 2.343382 2.640544 3.661744 28 C 7.503110 4.066477 1.344111 4.021672 4.602905 29 C 7.741095 3.611711 2.347469 4.931022 4.929352 30 C 6.834067 2.344118 3.602760 4.781272 4.368013 31 C 5.531430 1.355745 4.055088 3.669419 3.334532 32 H 8.284219 6.171268 6.163009 4.913768 3.115271 33 H 6.208575 2.657363 5.895531 4.683266 2.125866 34 H 4.138287 4.753232 5.717133 0.972631 3.451871 35 H 2.844977 2.359893 6.090176 3.348693 4.011226 36 H 2.442323 7.132994 10.547710 6.047572 6.851542 37 H 4.410412 8.649700 11.382962 6.625014 7.512723 38 H 6.752956 10.705184 12.721559 8.011335 9.059707 39 H 7.106795 9.642331 9.786815 5.758049 7.679795 40 H 4.915238 7.283066 7.966347 3.581179 5.776437 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765042 4.498112 2.587686 5.970729 5.889150 43 H 7.270201 2.557605 4.499306 5.745326 5.020165 44 H 3.696789 2.323869 6.411455 3.345485 2.051426 45 H 3.625088 3.890306 6.706611 2.569114 2.057795 46 H 4.223721 4.805381 5.409526 2.567570 5.213883 47 H 3.538275 4.576919 6.401251 3.903426 5.931437 48 H 4.648451 3.724789 4.678697 3.272054 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850548 6.688256 0.000000 9 N 9.807408 12.012493 7.606788 0.000000 10 C 1.318938 1.355924 6.152421 10.863502 0.000000 11 C 2.201354 1.318697 5.760597 11.720494 2.082982 12 C 2.440382 3.587346 3.289170 9.909929 3.468117 13 C 3.198086 4.419775 2.953781 9.960425 4.223940 14 C 4.643486 5.818234 2.463229 10.008114 5.715033 15 C 5.690872 6.889069 3.133052 10.287445 6.726616 16 C 4.972013 6.463536 1.301552 8.865628 6.189310 17 C 6.463994 8.097575 2.300816 7.744370 7.716418 18 C 5.741365 7.617619 1.376351 6.843714 7.045599 19 C 8.882915 11.095948 6.465032 1.159422 9.993394 20 C 6.221071 8.289315 2.455748 5.377765 7.516397 21 C 7.229888 9.255090 3.729632 4.819519 8.483084 22 C 7.972652 10.080324 4.867821 3.501363 9.181817 23 C 7.831306 10.037019 5.070819 2.586418 9.012310 24 C 6.911213 9.155802 4.228665 3.501534 8.108927 25 C 6.047581 8.245492 2.849232 4.820586 7.316587 26 C 3.620663 4.165661 4.409836 11.310036 4.258092 27 C 4.000041 4.543612 5.167235 11.523926 4.469571 28 C 4.962180 4.962519 6.509933 12.848220 5.123899 29 C 5.549472 5.068097 7.178516 13.908209 5.571938 30 C 5.279184 4.722398 6.658334 13.739685 5.397783 31 C 4.365645 4.258243 5.336283 12.502781 4.761144 32 H 2.094545 2.144705 6.883422 10.892610 1.077444 33 H 3.224353 2.147027 6.088862 12.467556 3.140560 34 H 3.498015 5.418115 1.960796 8.143181 4.745418 35 H 5.063227 5.866529 3.314886 10.914362 6.005710 36 H 7.351612 8.954615 3.340567 7.705720 8.582434 37 H 7.625945 9.512556 4.075952 5.620156 8.859072 38 H 8.842397 10.900121 5.825734 3.483232 10.019412 39 H 7.088679 9.347330 4.861776 3.484065 8.221093 40 H 5.504966 7.690652 2.492033 5.631934 6.768348 41 H 3.954063 4.919482 4.919183 10.748854 4.542415 42 H 6.460809 5.753901 8.246986 14.916039 6.337667 43 H 6.034454 5.190967 7.413508 14.629553 6.056175 44 H 3.283841 3.899638 3.763589 10.633568 4.107116 45 H 2.618749 4.195403 2.695809 8.930751 3.814717 46 H 5.622641 7.074974 2.924572 9.531918 6.711240 47 H 6.651829 7.841351 3.442845 10.486466 7.718128 48 H 5.879562 6.795510 4.132768 11.228117 6.760846 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439419 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866890 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503783 1.499654 2.477765 17 C 7.054117 4.644533 4.772174 3.903883 4.682900 18 C 6.703052 4.263541 4.238303 3.656494 4.325977 19 C 10.730348 8.835830 8.880965 8.881364 9.192112 20 C 7.544471 5.242689 5.249705 4.912689 5.438162 21 C 8.531561 6.310147 6.508851 6.131031 6.725061 22 C 9.485635 7.381241 7.567788 7.321301 7.829370 23 C 9.564011 7.548551 7.584865 7.508277 7.869315 24 C 8.698239 6.686578 6.541155 6.558199 6.809108 25 C 7.652438 5.486417 5.286969 5.200037 5.508912 26 C 3.289882 2.527691 1.516852 2.516199 3.004239 27 C 4.023253 3.635921 2.525856 3.555029 3.567906 28 C 4.603719 4.771060 3.793516 4.696174 4.572018 29 C 4.615149 5.106180 4.334281 5.072599 5.081093 30 C 3.981996 4.383987 3.832053 4.406836 4.702388 31 C 3.266115 3.081881 2.546893 3.134103 3.707938 32 H 3.123194 4.454179 5.118834 6.635765 7.563472 33 H 1.077242 2.824330 3.702719 4.709136 5.898383 34 H 4.705300 2.636694 1.919509 2.479204 3.009008 35 H 4.634242 2.753522 2.157469 1.089601 2.153845 36 H 7.918675 5.584711 5.821911 4.936883 5.688581 37 H 8.707972 6.489836 6.815572 6.306848 7.009022 38 H 10.312037 8.254088 8.534786 8.253634 8.805202 39 H 9.001507 7.130689 6.869687 7.025289 7.144931 40 H 7.109815 4.979564 4.552093 4.566369 4.737711 41 H 4.532027 3.894882 2.722456 3.780313 3.654164 42 H 5.438535 6.153184 5.413634 6.115878 6.037333 43 H 4.437175 5.042145 4.676266 5.095442 5.453622 44 H 2.639069 1.086283 2.183298 2.663833 4.134528 45 H 3.272355 1.087347 2.157234 2.846544 4.213213 46 H 6.183931 4.175126 2.772160 2.157894 1.088367 47 H 6.752510 4.686126 3.498494 2.163429 1.088348 48 H 5.818470 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828070 7.187819 6.530106 10.533947 7.362841 28 C 6.071540 8.466841 7.874729 11.876793 8.739044 29 C 6.522948 8.911683 8.507783 12.898491 9.517751 30 C 5.829227 8.135197 7.910537 12.682030 9.047039 31 C 4.500166 6.782136 6.560227 11.426211 7.714656 32 H 7.059446 8.501892 7.733269 10.105401 8.039364 33 H 5.474020 7.182322 7.017448 11.440191 8.010622 34 H 2.469944 4.213723 3.203075 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718417 2.721980 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847865 7.102466 6.268455 9.800975 6.920216 42 H 7.580137 9.971445 9.579788 13.920791 10.586199 43 H 6.474692 8.684832 8.601675 13.554866 9.808990 44 H 3.044564 4.662520 4.599568 9.535253 5.743974 45 H 2.631893 3.929961 3.455318 7.854237 4.314607 46 H 2.745156 4.782297 4.140392 8.473095 5.014330 47 H 2.699076 4.526469 4.395800 9.382327 5.560902 48 H 3.427887 5.713594 5.374939 10.150518 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015493 9.053780 8.999349 7.884733 6.674161 27 C 8.706503 9.618783 9.369053 8.138623 7.046376 28 C 10.083494 11.000262 10.732581 9.483805 8.412460 29 C 10.820357 11.833872 11.693961 10.504734 9.356098 30 C 10.279676 11.387051 11.407484 10.316225 9.085440 31 C 8.923707 10.050477 10.126343 9.084731 7.825789 32 H 8.967013 9.530715 9.244683 8.346250 7.705369 33 H 8.978137 10.028456 10.214558 9.380171 8.252421 34 H 5.148999 6.027414 5.843900 4.703088 3.517494 35 H 6.802510 8.064230 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286205 9.086830 8.704980 7.418132 6.423303 42 H 11.894912 12.899764 12.734083 11.525446 10.396531 43 H 10.990619 12.148204 12.253393 11.212088 9.951468 44 H 6.708063 7.877749 8.206535 7.445304 6.197480 45 H 5.310726 6.356161 6.568093 5.796512 4.630758 46 H 6.362603 7.338368 7.212600 6.061779 4.842069 47 H 6.749153 7.894659 8.044833 7.085339 5.784753 48 H 7.780637 8.868281 8.852728 7.736752 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138051 5.137024 5.711942 6.258467 6.254078 33 H 3.394582 4.308513 4.738259 4.449493 3.558664 34 H 3.181728 3.591586 4.973236 5.854998 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234980 8.256502 9.528795 9.938565 9.113649 37 H 8.326336 9.154224 10.513594 11.135860 10.472987 38 H 10.034450 10.646282 12.028673 12.830228 12.335270 39 H 8.100620 8.172245 9.469097 10.584153 10.535693 40 H 5.845250 6.097177 7.445380 8.444294 8.269843 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899032 4.197835 5.176407 5.237199 4.263604 45 H 3.443741 4.433334 5.668832 6.124743 5.451744 46 H 3.360040 3.611663 4.716540 5.485212 5.324332 47 H 3.995923 4.610996 5.522542 5.912963 5.448125 48 H 2.664141 3.038842 3.795237 4.214877 3.949849 31 32 33 34 35 31 C 0.000000 32 H 5.716750 0.000000 33 H 2.932509 4.152789 0.000000 34 H 4.416178 5.389053 5.246786 0.000000 35 H 2.804370 7.004384 4.399140 3.488490 0.000000 36 H 7.763776 9.349370 8.016285 5.250113 5.199815 37 H 9.098923 9.416091 9.050811 5.696606 6.828913 38 H 10.984144 10.352255 10.832870 7.057456 8.936651 39 H 9.376970 8.350227 9.752597 4.963623 8.038001 40 H 7.066952 7.169728 7.724453 2.690519 5.584986 41 H 3.358331 5.064373 5.007870 3.154415 4.414022 42 H 3.376739 6.941952 5.223273 6.904349 5.947250 43 H 2.129389 6.932726 3.785509 6.532424 4.530594 44 H 2.972098 5.153431 2.541037 3.533790 2.451127 45 H 4.130979 4.682542 3.704993 2.395659 3.255610 46 H 4.353289 7.438528 6.392359 2.552605 3.054035 47 H 4.500942 8.579561 6.691690 3.836880 2.508507 48 H 3.199554 7.594927 5.775270 3.652352 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175720 8.844687 10.138026 7.347789 5.422101 42 H 10.993771 12.213860 13.900894 11.566149 9.465808 43 H 9.610533 11.099378 13.062751 11.485302 9.182114 44 H 5.522507 6.719723 8.685243 7.982801 5.776881 45 H 4.826551 5.503554 7.206816 6.318182 4.271945 46 H 5.799920 6.801972 8.358382 6.287428 3.970995 47 H 5.429649 6.936460 8.818254 7.500032 5.133419 48 H 6.718188 8.072323 9.856940 7.990552 5.625198 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246663 4.715717 0.000000 45 H 4.478374 7.181626 6.118493 1.767061 0.000000 46 H 3.371370 6.436866 6.187916 4.651681 4.332073 47 H 4.720074 6.816391 6.074730 4.766622 4.906485 48 H 3.315714 5.103957 4.705247 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389040 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629278185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6230753403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000017 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2978 2430. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 4 cycles NFock= 4 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 0.000000108 0.000005786 0.000002239 2 9 0.000002923 0.000004351 0.000002031 3 9 -0.000002808 -0.000002486 -0.000001311 4 8 -0.000001102 -0.000001331 -0.000000631 5 7 0.000004946 -0.000001188 0.000000109 6 7 0.000004737 -0.000003843 -0.000001005 7 7 0.000007399 -0.000003101 -0.000000253 8 7 -0.000001524 0.000001287 0.000000341 9 7 -0.000003679 -0.000007498 -0.000003368 10 6 0.000006322 -0.000004892 -0.000001048 11 6 0.000006468 -0.000000922 0.000000325 12 6 0.000003175 0.000000540 0.000000609 13 6 0.000000304 0.000000717 0.000000300 14 6 -0.000001163 0.000003272 0.000001148 15 6 -0.000004139 0.000003433 0.000000866 16 6 -0.000000907 0.000003158 0.000001153 17 6 -0.000000277 0.000004066 0.000001521 18 6 -0.000001064 0.000001780 0.000000551 19 6 -0.000003234 -0.000005972 -0.000002691 20 6 -0.000001640 -0.000000221 -0.000000273 21 6 -0.000000870 -0.000000023 -0.000000097 22 6 -0.000001370 -0.000001880 -0.000000921 23 6 -0.000002686 -0.000004013 -0.000001898 24 6 -0.000003487 -0.000004252 -0.000002031 25 6 -0.000002909 -0.000002380 -0.000001278 26 6 0.000000173 0.000000875 0.000000350 27 6 -0.000001269 -0.000000908 -0.000000522 28 6 -0.000001401 -0.000000793 -0.000000409 29 6 -0.000000085 0.000001024 0.000000350 30 6 0.000001382 0.000002762 0.000001210 31 6 0.000001411 0.000002687 0.000001212 32 1 0.000006696 -0.000006789 -0.000001857 33 1 0.000006955 0.000000896 0.000001187 34 1 -0.000001331 -0.000001205 -0.000000614 35 1 -0.000000144 0.000004829 0.000001856 36 1 0.000000146 0.000004956 0.000001947 37 1 0.000000178 0.000001613 0.000000656 38 1 -0.000000780 -0.000001698 -0.000000737 39 1 -0.000004488 -0.000005899 -0.000002831 40 1 -0.000003554 -0.000002546 -0.000001404 41 1 -0.000002367 -0.000002300 -0.000001193 42 1 -0.000000219 0.000001033 0.000000376 43 1 0.000002437 0.000004192 0.000001922 44 1 0.000004071 0.000002371 0.000001391 45 1 0.000003191 0.000000093 0.000000415 46 1 -0.000005131 0.000001780 0.000000084 47 1 -0.000005077 0.000005101 0.000001371 48 1 -0.000004319 0.000003538 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007498 RMS 0.000002833 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 0.000000029 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= 5.41D-11 DEPred=-1.21D-11 R=-4.48D+00 Trust test=-4.48D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.08555366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14625 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00001 -0.00001 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13723 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-0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 -0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.077478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103277 6.707129 2 9 0 -1.697540 11.031074 3.033328 3 9 0 2.321369 9.169079 -0.074002 4 8 0 1.177219 8.315195 4.492721 5 7 0 1.079592 11.286781 4.980640 6 7 0 2.365604 11.070314 5.324547 7 7 0 2.158122 13.025401 4.211695 8 7 0 -0.480596 7.326323 6.511784 9 7 0 3.577262 4.015167 12.028420 10 6 0 2.968217 12.140233 4.843165 11 6 0 0.976818 12.448666 4.315897 12 6 0 0.046934 10.313843 5.240964 13 6 0 0.063463 9.133603 4.239662 14 6 0 -1.258228 8.319401 4.395988 15 6 0 -1.262763 7.089752 3.487163 16 6 0 -1.428026 7.895491 5.824425 17 6 0 -2.170556 7.374858 8.072372 18 6 0 -0.877251 7.027810 7.795488 19 6 0 2.820839 4.525238 11.312941 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209557 6.270292 10.078505 22 6 0 0.686220 5.659425 10.933964 23 6 0 1.889848 5.153204 10.432468 24 6 0 2.181554 5.265168 9.070341 25 6 0 1.275842 5.875779 8.223208 26 6 0 0.192924 9.629565 2.812041 27 6 0 1.221434 9.171282 1.995195 28 6 0 1.317937 9.627577 0.693813 29 6 0 0.424516 10.533193 0.153492 30 6 0 -0.603795 11.000372 0.960246 31 6 0 -0.697581 10.542478 2.259119 32 1 0 4.028986 12.289533 4.958775 33 1 0 0.036843 12.824726 3.947826 34 1 0 0.991241 7.853606 5.328399 35 1 0 -2.085156 8.975311 4.125429 36 1 0 -2.727372 7.232265 8.982116 37 1 0 -1.127918 6.671720 10.482409 38 1 0 0.464201 5.577252 11.987850 39 1 0 3.110983 4.872923 8.683940 40 1 0 1.495153 5.957223 7.169211 41 1 0 1.937576 8.464193 2.381878 42 1 0 0.535071 10.864587 -0.868049 43 1 0 -1.328197 11.713697 0.596331 44 1 0 -0.907533 10.831555 5.209669 45 1 0 0.199276 9.921137 6.243409 46 1 0 -0.412467 6.452165 3.721729 47 1 0 -2.178393 6.518453 3.627671 48 1 0 -1.197901 7.387585 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646904 4.215455 4.784679 0.000000 5 N 5.382712 3.401451 5.619260 3.012958 0.000000 6 N 6.202353 4.664801 5.723722 3.113660 1.348688 7 N 7.487706 4.498002 5.767588 4.819459 2.185704 8 N 2.551095 5.225494 7.390489 2.793355 4.523695 9 N 9.328335 12.568141 13.213959 9.002067 10.430049 10 C 7.364663 5.125918 5.781410 4.238089 2.077062 11 C 6.296868 3.287361 5.642227 4.142102 1.342544 12 C 3.966887 2.903664 5.893420 2.414954 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822639 15 C 3.752944 3.991118 5.463653 2.909703 5.033106 16 C 1.731130 4.206512 7.104325 2.955823 4.301275 17 C 1.711847 6.243687 9.474177 4.990564 5.951924 18 C 2.538372 6.275123 8.760427 4.097131 5.467306 19 C 8.171536 11.458344 12.307607 7.973748 9.425945 20 C 3.975418 7.546992 9.488119 4.770624 6.242809 21 C 4.688142 8.632130 10.857346 6.107844 7.267413 22 C 6.059573 9.846673 11.669049 6.984541 8.201459 23 C 6.748997 10.107719 11.256081 6.766581 8.246193 24 C 6.283996 9.205355 9.943796 5.591597 7.362051 25 C 4.971912 7.896387 8.987917 4.458364 6.311236 26 C 5.204205 2.363694 3.615463 2.349699 2.869733 27 C 6.352236 3.613440 2.343382 2.640545 3.661740 28 C 7.503112 4.066477 1.344111 4.021673 4.602897 29 C 7.741097 3.611712 2.347469 4.931022 4.929338 30 C 6.834069 2.344119 3.602760 4.781272 4.367997 31 C 5.531433 1.355745 4.055088 3.669419 3.334517 32 H 8.284252 6.171237 6.162957 4.913771 3.115271 33 H 6.208572 2.657363 5.895585 4.683293 2.125866 34 H 4.138296 4.753230 5.717136 0.972631 3.451874 35 H 2.844977 2.359892 6.090175 3.348693 4.011223 36 H 2.442323 7.132992 10.547715 6.047580 6.851560 37 H 4.410409 8.649696 11.382978 6.625030 7.512745 38 H 6.752954 10.705175 12.721579 8.011347 9.059714 39 H 7.106797 9.642309 9.786827 5.758037 7.679749 40 H 4.915242 7.283048 7.966353 3.581161 5.776393 41 H 6.501207 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889136 43 H 7.270202 2.557605 4.499306 5.745327 5.020147 44 H 3.696798 2.323872 6.411460 3.345485 2.051426 45 H 3.625120 3.890308 6.706606 2.569111 2.057796 46 H 4.223709 4.805384 5.409534 2.567568 5.213886 47 H 3.538256 4.576921 6.401254 3.903425 5.931437 48 H 4.648441 3.724794 4.678699 3.272051 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850553 6.688253 0.000000 9 N 9.807402 12.012471 7.606790 0.000000 10 C 1.318938 1.355924 6.152425 10.863495 0.000000 11 C 2.201354 1.318697 5.760588 11.720462 2.082982 12 C 2.440383 3.587346 3.289156 9.909899 3.468117 13 C 3.198074 4.419781 2.953777 9.960418 4.223935 14 C 4.643481 5.818234 2.463231 10.008118 5.715030 15 C 5.690862 6.889073 3.133062 10.287468 6.726611 16 C 4.972023 6.463539 1.301552 8.865629 6.189318 17 C 6.464030 8.097587 2.300816 7.744369 7.716447 18 C 5.741385 7.617622 1.376351 6.843714 7.045616 19 C 8.882912 11.095929 6.465034 1.159422 9.993391 20 C 6.221085 8.289312 2.455748 5.377766 7.516408 21 C 7.229923 9.255099 3.729633 4.819518 8.483115 22 C 7.972679 10.080327 4.867822 3.501363 9.181841 23 C 7.831308 10.037004 5.070820 2.586418 9.012311 24 C 6.911191 9.155774 4.228666 3.501534 8.108906 25 C 6.047562 8.245468 2.849233 4.820586 7.316570 26 C 3.620633 4.165662 4.409835 11.310033 4.258071 27 C 4.000005 4.543621 5.167239 11.523935 4.469547 28 C 4.962137 4.962521 6.509937 12.848231 5.123864 29 C 5.549427 5.068086 7.178518 13.908213 5.571896 30 C 5.279143 4.722378 6.658332 13.739680 5.397741 31 C 4.365612 4.258227 5.336280 12.502772 4.761112 32 H 2.094546 2.144705 6.883431 10.892615 1.077444 33 H 3.224353 2.147027 6.088847 12.467514 3.140560 34 H 3.498014 5.418127 1.960798 8.143182 4.745425 35 H 5.063220 5.866522 3.314885 10.914362 6.005702 36 H 7.351655 8.954629 3.340567 7.705719 8.582470 37 H 7.625999 9.512579 4.075953 5.620156 8.859121 38 H 8.842436 10.900132 5.825735 3.483232 10.019448 39 H 7.088636 9.347288 4.861777 3.484066 8.221053 40 H 5.504923 7.690615 2.492034 5.631934 6.768310 41 H 3.954033 4.919500 4.919190 10.748869 4.542402 42 H 6.460761 5.753887 8.246989 14.916045 6.337621 43 H 6.034413 5.190939 7.413505 14.629544 6.056130 44 H 3.283844 3.899635 3.763566 10.633527 4.107116 45 H 2.618759 4.195402 2.695795 8.930713 3.814722 46 H 5.622633 7.074985 2.924585 9.531947 6.711241 47 H 6.651823 7.841353 3.442858 10.486496 7.718123 48 H 5.879543 6.795513 4.132776 11.228140 6.760833 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439429 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866898 3.896908 2.549992 1.529058 0.000000 16 C 5.365663 2.892121 2.503785 1.499654 2.477765 17 C 7.054119 4.644541 4.772179 3.903883 4.682895 18 C 6.703045 4.263535 4.238303 3.656495 4.325982 19 C 10.730319 8.835802 8.880958 8.881368 9.192134 20 C 7.544457 5.242673 5.249702 4.912691 5.438174 21 C 8.531556 6.310142 6.508854 6.131032 6.725068 22 C 9.485624 7.381229 7.567788 7.321303 7.829381 23 C 9.563986 7.548525 7.584860 7.508280 7.869335 24 C 8.698205 6.686542 6.541143 6.558202 6.809133 25 C 7.652408 5.486384 5.286958 5.200040 5.508935 26 C 3.289894 2.527690 1.516852 2.516200 3.004241 27 C 4.023275 3.635920 2.525856 3.555029 3.567909 28 C 4.603738 4.771058 3.793516 4.696175 4.572022 29 C 4.615159 5.106178 4.334281 5.072601 5.081099 30 C 3.981996 4.383985 3.832053 4.406838 4.702393 31 C 3.266114 3.081878 2.546893 3.134103 3.707943 32 H 3.123195 4.454180 5.118827 6.635760 7.563463 33 H 1.077242 2.824330 3.702738 4.709142 5.898400 34 H 4.705311 2.636689 1.919508 2.479207 3.009012 35 H 4.634238 2.753524 2.157469 1.089601 2.153844 36 H 7.918677 5.584721 5.821917 4.936883 5.688575 37 H 8.707978 6.489844 6.815581 6.306850 7.009022 38 H 10.312030 8.254082 8.534790 8.253636 8.805210 39 H 9.001463 7.130644 6.869670 7.025293 7.144961 40 H 7.109776 4.979520 4.552075 4.566372 4.737742 41 H 4.532054 3.894882 2.722456 3.780313 3.654165 42 H 5.438543 6.153181 5.413634 6.115880 6.037339 43 H 4.437167 5.042142 4.676266 5.095443 5.453628 44 H 2.639064 1.086283 2.183297 2.663828 4.134526 45 H 3.272351 1.087347 2.157234 2.846549 4.213217 46 H 6.183945 4.175126 2.772160 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818480 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257942 6.734673 27 C 4.828072 7.187824 6.530112 10.533955 7.362847 28 C 6.071542 8.466845 7.874735 11.876804 8.739050 29 C 6.522949 8.911685 8.507786 12.898495 9.517754 30 C 5.829227 8.135197 7.910536 12.682025 9.047036 31 C 4.500166 6.782136 6.560225 11.426204 7.714652 32 H 7.059457 8.501931 7.733294 10.105410 8.039386 33 H 5.474014 7.182308 7.017429 11.440151 8.010596 34 H 2.469949 4.213733 3.203082 7.088032 3.802409 35 H 2.117645 4.259942 4.326792 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032718 2.677066 4.580232 2.144418 41 H 4.847869 7.102473 6.268463 9.800990 6.920227 42 H 7.580138 9.971447 9.579791 13.920797 10.586203 43 H 6.474692 8.684830 8.601672 13.554858 9.808985 44 H 3.044554 4.662515 4.599549 9.535214 5.743947 45 H 2.631901 3.929980 3.455315 7.854201 4.314589 46 H 2.745155 4.782293 4.140399 8.473122 5.014345 47 H 2.699076 4.526462 4.395807 9.382356 5.560917 48 H 3.427887 5.713591 5.374943 10.150539 6.475031 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015498 9.053783 8.999348 7.884727 6.674155 27 C 8.706514 9.618793 9.369061 8.138627 7.046379 28 C 10.083504 11.000273 10.732591 9.483811 8.412465 29 C 10.820363 11.833878 11.693965 10.504735 9.356098 30 C 10.279676 11.387050 11.407481 10.316219 9.085434 31 C 8.923706 10.050474 10.126336 9.084721 7.825780 32 H 8.967058 9.530755 9.244696 8.346237 7.705359 33 H 8.978115 10.028427 10.214522 9.380131 8.252386 34 H 5.149010 6.027423 5.843901 4.703082 3.517487 35 H 6.802508 8.064228 8.377822 7.511467 6.139642 36 H 2.909786 4.235109 5.267327 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286220 9.086847 8.704994 7.418141 6.423310 42 H 11.894918 12.899770 12.734088 11.525450 10.396533 43 H 10.990616 12.148199 12.253386 11.212079 9.951460 44 H 6.708044 7.877723 8.206499 7.445260 6.197439 45 H 5.310722 6.356147 6.568061 5.796466 4.630715 46 H 6.362613 7.338384 7.212625 6.061811 4.842099 47 H 6.749160 7.894673 8.044859 7.085374 5.784785 48 H 7.780643 8.868292 8.852747 7.736776 6.467232 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138022 5.136988 5.711891 6.258409 6.254025 33 H 3.394617 4.308559 4.738308 4.449537 3.558697 34 H 3.181729 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234984 8.256507 9.528799 9.938567 9.113649 37 H 8.326344 9.154238 10.513606 11.135867 10.472990 38 H 10.034455 10.646295 12.028686 12.830236 12.335271 39 H 8.100611 8.172245 9.469101 10.584153 10.535684 40 H 5.845239 6.097175 7.445380 8.444292 8.269836 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899035 4.197838 5.176412 5.237203 4.263609 45 H 3.443740 4.433330 5.668828 6.124740 5.451742 46 H 3.360045 3.611668 4.716548 5.485221 5.324339 47 H 3.995924 4.610998 5.522545 5.912968 5.448129 48 H 2.664143 3.038843 3.795240 4.214884 3.949856 31 32 33 34 35 31 C 0.000000 32 H 5.716710 0.000000 33 H 2.932536 4.152789 0.000000 34 H 4.416178 5.389060 5.246798 0.000000 35 H 2.804369 7.004375 4.399138 3.488492 0.000000 36 H 7.763777 9.349416 8.016269 5.250122 5.199813 37 H 9.098925 9.416157 9.050797 5.696622 6.828912 38 H 10.984143 10.352309 10.832844 7.057467 8.936649 39 H 9.376957 8.350190 9.752552 4.963610 8.038001 40 H 7.066940 7.169692 7.724415 2.690499 5.584987 41 H 3.358331 5.064348 5.007916 3.154418 4.414021 42 H 3.376739 6.941888 5.223316 6.904351 5.947249 43 H 2.129389 6.932671 3.785531 6.532424 4.530593 44 H 2.972102 5.153432 2.541029 3.533782 2.451125 45 H 4.130978 4.682549 3.704985 2.395650 3.255619 46 H 4.353295 7.438524 6.392381 2.552610 3.054035 47 H 4.500945 8.579555 6.691700 3.836885 2.508507 48 H 3.199560 7.594908 5.775294 3.652355 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175727 8.844705 10.138045 7.347794 5.422102 42 H 10.993773 12.213868 13.900902 11.566151 9.465808 43 H 9.610531 11.099378 13.062747 11.485291 9.182105 44 H 5.522504 6.719715 8.685222 7.982751 5.776834 45 H 4.826573 5.503569 7.206811 6.318124 4.271888 46 H 5.799914 6.801975 8.358395 6.287466 3.971034 47 H 5.429639 6.936456 8.818263 7.500075 5.133462 48 H 6.718183 8.072324 9.856948 7.990581 5.625226 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657837 6.246668 4.715721 0.000000 45 H 4.478370 7.181623 6.118492 1.767061 0.000000 46 H 3.371374 6.436875 6.187923 4.651678 4.332074 47 H 4.720075 6.816397 6.074735 4.766618 4.906491 48 H 3.315712 5.103964 4.705256 4.427658 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632465791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233940944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000017 -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2185 1231. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2720. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000131 0.000005771 0.000002279 2 9 0.000002927 0.000004332 0.000002042 3 9 -0.000002822 -0.000002483 -0.000001280 4 8 -0.000001079 -0.000001393 -0.000000696 5 7 0.000004659 -0.000001442 0.000000065 6 7 0.000004603 -0.000003675 -0.000000826 7 7 0.000007659 -0.000003165 -0.000000387 8 7 -0.000001422 0.000001290 0.000000323 9 7 -0.000003642 -0.000007563 -0.000003338 10 6 0.000006312 -0.000004677 -0.000001168 11 6 0.000006590 -0.000000956 0.000000475 12 6 0.000003198 0.000000631 0.000000610 13 6 0.000000210 0.000000837 0.000000381 14 6 -0.000001141 0.000003164 0.000001068 15 6 -0.000004095 0.000003421 0.000000816 16 6 -0.000000918 0.000003278 0.000001131 17 6 -0.000000224 0.000004145 0.000001604 18 6 -0.000001149 0.000001720 0.000000539 19 6 -0.000003260 -0.000005912 -0.000002726 20 6 -0.000001638 -0.000000231 -0.000000301 21 6 -0.000000851 -0.000000001 -0.000000105 22 6 -0.000001376 -0.000001880 -0.000000870 23 6 -0.000002699 -0.000004022 -0.000001848 24 6 -0.000003471 -0.000004263 -0.000002078 25 6 -0.000002982 -0.000002371 -0.000001269 26 6 0.000000108 0.000000831 0.000000366 27 6 -0.000001326 -0.000000873 -0.000000495 28 6 -0.000001403 -0.000000747 -0.000000547 29 6 -0.000000095 0.000000990 0.000000425 30 6 0.000001369 0.000002741 0.000001243 31 6 0.000001492 0.000002609 0.000001174 32 1 0.000006654 -0.000006811 -0.000001836 33 1 0.000006928 0.000000895 0.000001154 34 1 -0.000001371 -0.000001194 -0.000000639 35 1 -0.000000107 0.000004822 0.000001858 36 1 0.000000141 0.000004934 0.000001921 37 1 0.000000183 0.000001627 0.000000645 38 1 -0.000000766 -0.000001690 -0.000000768 39 1 -0.000004491 -0.000005922 -0.000002828 40 1 -0.000003568 -0.000002555 -0.000001422 41 1 -0.000002322 -0.000002334 -0.000001155 42 1 -0.000000213 0.000001027 0.000000385 43 1 0.000002435 0.000004193 0.000001913 44 1 0.000004197 0.000002395 0.000001438 45 1 0.000003176 0.000000066 0.000000398 46 1 -0.000005142 0.000001788 0.000000080 47 1 -0.000005085 0.000005117 0.000001385 48 1 -0.000004313 0.000003538 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007659 RMS 0.000002834 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 0.000000031 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= -4.77D-11 DEPred=-1.08D-11 R= 4.43D+00 Trust test= 4.43D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.24972543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 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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 0.000026 0.000004 NO Predicted change in Energy=-1.135662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902625 8.103303 6.707142 2 9 0 -1.697554 11.031063 3.033308 3 9 0 2.321382 9.169074 -0.073990 4 8 0 1.177221 8.315219 4.492735 5 7 0 1.079577 11.286797 4.980644 6 7 0 2.365580 11.070344 5.324596 7 7 0 2.158125 13.025403 4.211689 8 7 0 -0.480595 7.326325 6.511785 9 7 0 3.577259 4.015124 12.028396 10 6 0 2.968204 12.140253 4.843206 11 6 0 0.976819 12.448667 4.315870 12 6 0 0.046916 10.313862 5.240959 13 6 0 0.063459 9.133615 4.239665 14 6 0 -1.258227 8.319403 4.395991 15 6 0 -1.262749 7.089750 3.487172 16 6 0 -1.428023 7.895499 5.824430 17 6 0 -2.170545 7.374881 8.072383 18 6 0 -0.877246 7.027820 7.795493 19 6 0 2.820837 4.525205 11.312922 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209540 6.270308 10.078508 22 6 0 0.686236 5.659430 10.933961 23 6 0 1.889849 5.153183 10.432455 24 6 0 2.181541 5.265132 9.070324 25 6 0 1.275832 5.875754 8.223197 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221439 9.171286 1.995203 28 6 0 1.317944 9.627570 0.693817 29 6 0 0.424517 10.533174 0.153485 30 6 0 -0.603801 11.000351 0.960230 31 6 0 -0.697588 10.542467 2.259107 32 1 0 4.028968 12.289560 4.958845 33 1 0 0.036854 12.824713 3.947761 34 1 0 0.991240 7.853626 5.328411 35 1 0 -2.085158 8.975306 4.125426 36 1 0 -2.727358 7.232295 8.982130 37 1 0 -1.127889 6.671757 10.482419 38 1 0 0.464227 5.577269 11.987850 39 1 0 3.110958 4.872867 8.683915 40 1 0 1.495131 5.957186 7.169196 41 1 0 1.937586 8.464207 2.381895 42 1 0 0.535073 10.864559 -0.868059 43 1 0 -1.328208 11.713666 0.596306 44 1 0 -0.907551 10.831573 5.209649 45 1 0 0.199245 9.921162 6.243409 46 1 0 -0.412447 6.452172 3.721743 47 1 0 -2.178375 6.518445 3.627681 48 1 0 -1.197888 7.387579 2.442202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382691 3.401467 5.619267 3.012950 0.000000 6 N 6.202318 4.664827 5.723767 3.113665 1.348688 7 N 7.487692 4.498026 5.767579 4.819438 2.185705 8 N 2.551095 5.225503 7.390482 2.793354 4.523701 9 N 9.328335 12.568161 13.213938 9.002066 10.430075 10 C 7.364635 5.125947 5.781444 4.238081 2.077062 11 C 6.296861 3.287376 5.642202 4.142080 1.342544 12 C 3.966869 2.903667 5.893422 2.414954 1.442483 13 C 3.993450 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789323 2.437372 3.822640 15 C 3.752956 3.991114 5.463649 2.909705 5.033106 16 C 1.731130 4.206515 7.104322 2.955820 4.301272 17 C 1.711847 6.243690 9.474171 4.990556 5.951910 18 C 2.538372 6.275131 8.760419 4.097126 5.467305 19 C 8.171536 11.458362 12.307588 7.973746 9.425967 20 C 3.975418 7.547004 9.488107 4.770620 6.242816 21 C 4.688143 8.632139 10.857330 6.107833 7.267407 22 C 6.059574 9.846686 11.669031 6.984531 8.201461 23 C 6.748997 10.107735 11.256064 6.766579 8.246212 24 C 6.283995 9.205374 9.943781 5.591602 7.362083 25 C 4.971910 7.896404 8.987905 4.458370 6.311264 26 C 5.204200 2.363694 3.615463 2.349699 2.869740 27 C 6.352232 3.613441 2.343382 2.640544 3.661744 28 C 7.503110 4.066477 1.344111 4.021672 4.602906 29 C 7.741096 3.611711 2.347469 4.931021 4.929353 30 C 6.834067 2.344118 3.602760 4.781272 4.368014 31 C 5.531430 1.355745 4.055088 3.669419 3.334532 32 H 8.284218 6.171270 6.163012 4.913767 3.115271 33 H 6.208577 2.657363 5.895528 4.683265 2.125866 34 H 4.138287 4.753232 5.717133 0.972631 3.451870 35 H 2.844977 2.359893 6.090176 3.348693 4.011227 36 H 2.442323 7.132995 10.547710 6.047571 6.851542 37 H 4.410412 8.649701 11.382962 6.625014 7.512725 38 H 6.752956 10.705186 12.721559 8.011335 9.059708 39 H 7.106795 9.642331 9.786814 5.758049 7.679794 40 H 4.915238 7.283066 7.966345 3.581178 5.776435 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765042 4.498112 2.587686 5.970728 5.889151 43 H 7.270201 2.557605 4.499306 5.745326 5.020166 44 H 3.696790 2.323868 6.411455 3.345485 2.051426 45 H 3.625087 3.890306 6.706611 2.569115 2.057795 46 H 4.223721 4.805381 5.409525 2.567570 5.213882 47 H 3.538275 4.576919 6.401251 3.903426 5.931437 48 H 4.648451 3.724788 4.678697 3.272055 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850548 6.688256 0.000000 9 N 9.807407 12.012492 7.606788 0.000000 10 C 1.318938 1.355924 6.152420 10.863500 0.000000 11 C 2.201353 1.318697 5.760597 11.720494 2.082982 12 C 2.440382 3.587347 3.289170 9.909930 3.468117 13 C 3.198086 4.419775 2.953781 9.960425 4.223940 14 C 4.643486 5.818235 2.463229 10.008114 5.715033 15 C 5.690873 6.889069 3.133052 10.287444 6.726616 16 C 4.972012 6.463536 1.301552 8.865628 6.189309 17 C 6.463993 8.097575 2.300816 7.744370 7.716417 18 C 5.741364 7.617619 1.376351 6.843714 7.045598 19 C 8.882914 11.095948 6.465032 1.159422 9.993393 20 C 6.221070 8.289315 2.455748 5.377765 7.516395 21 C 7.229887 9.255091 3.729632 4.819519 8.483083 22 C 7.972651 10.080325 4.867821 3.501363 9.181816 23 C 7.831305 10.037018 5.070819 2.586418 9.012308 24 C 6.911211 9.155800 4.228665 3.501534 8.108925 25 C 6.047579 8.245491 2.849232 4.820586 7.316585 26 C 3.620665 4.165661 4.409836 11.310036 4.258093 27 C 4.000043 4.543612 5.167235 11.523926 4.469572 28 C 4.962182 4.962519 6.509933 12.848220 5.123901 29 C 5.549474 5.068098 7.178515 13.908208 5.571941 30 C 5.279187 4.722399 6.658334 13.739685 5.397786 31 C 4.365647 4.258244 5.336284 12.502781 4.761146 32 H 2.094545 2.144705 6.883421 10.892607 1.077444 33 H 3.224353 2.147027 6.088862 12.467558 3.140560 34 H 3.498014 5.418114 1.960795 8.143181 4.745417 35 H 5.063227 5.866530 3.314886 10.914362 6.005711 36 H 7.351611 8.954615 3.340567 7.705720 8.582433 37 H 7.625945 9.512558 4.075952 5.620156 8.859072 38 H 8.842397 10.900123 5.825734 3.483232 10.019412 39 H 7.088677 9.347328 4.861776 3.484065 8.221091 40 H 5.504963 7.690650 2.492032 5.631934 6.768345 41 H 3.954064 4.919481 4.919183 10.748853 4.542416 42 H 6.460811 5.753901 8.246986 14.916039 6.337670 43 H 6.034456 5.190969 7.413508 14.629554 6.056177 44 H 3.283841 3.899639 3.763590 10.633569 4.107116 45 H 2.618749 4.195403 2.695809 8.930752 3.814717 46 H 5.622641 7.074973 2.924572 9.531917 6.711240 47 H 6.651830 7.841351 3.442845 10.486465 7.718128 48 H 5.879563 6.795510 4.132768 11.228116 6.760847 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439418 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866889 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503783 1.499654 2.477765 17 C 7.054119 4.644534 4.772174 3.903883 4.682899 18 C 6.703053 4.263542 4.238303 3.656494 4.325977 19 C 10.730349 8.835831 8.880965 8.881364 9.192112 20 C 7.544472 5.242690 5.249705 4.912689 5.438162 21 C 8.531563 6.310148 6.508851 6.131031 6.725061 22 C 9.485637 7.381242 7.567788 7.321301 7.829369 23 C 9.564011 7.548552 7.584866 7.508277 7.869315 24 C 8.698239 6.686579 6.541154 6.558198 6.809108 25 C 7.652437 5.486418 5.286969 5.200037 5.508912 26 C 3.289881 2.527691 1.516852 2.516199 3.004239 27 C 4.023252 3.635921 2.525856 3.555029 3.567906 28 C 4.603718 4.771060 3.793516 4.696174 4.572017 29 C 4.615149 5.106180 4.334281 5.072599 5.081093 30 C 3.981997 4.383987 3.832053 4.406836 4.702387 31 C 3.266115 3.081881 2.546893 3.134103 3.707938 32 H 3.123194 4.454179 5.118835 6.635765 7.563473 33 H 1.077242 2.824330 3.702718 4.709136 5.898382 34 H 4.705299 2.636694 1.919509 2.479204 3.009008 35 H 4.634243 2.753522 2.157469 1.089601 2.153845 36 H 7.918677 5.584711 5.821911 4.936883 5.688581 37 H 8.707974 6.489838 6.815573 6.306848 7.009022 38 H 10.312039 8.254090 8.534787 8.253634 8.805202 39 H 9.001506 7.130689 6.869686 7.025289 7.144930 40 H 7.109813 4.979563 4.552092 4.566368 4.737711 41 H 4.532025 3.894882 2.722456 3.780313 3.654163 42 H 5.438534 6.153184 5.413634 6.115878 6.037333 43 H 4.437176 5.042145 4.676266 5.095442 5.453622 44 H 2.639069 1.086283 2.183298 2.663833 4.134529 45 H 3.272355 1.087347 2.157234 2.846543 4.213213 46 H 6.183930 4.175126 2.772160 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818470 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828070 7.187819 6.530106 10.533946 7.362841 28 C 6.071540 8.466841 7.874729 11.876793 8.739043 29 C 6.522948 8.911683 8.507783 12.898491 9.517751 30 C 5.829227 8.135197 7.910537 12.682030 9.047039 31 C 4.500166 6.782136 6.560228 11.426212 7.714656 32 H 7.059445 8.501891 7.733267 10.105399 8.039362 33 H 5.474021 7.182324 7.017449 11.440192 8.010624 34 H 2.469943 4.213723 3.203075 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718417 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847865 7.102465 6.268454 9.800974 6.920216 42 H 7.580137 9.971445 9.579788 13.920791 10.586199 43 H 6.474693 8.684832 8.601675 13.554866 9.808990 44 H 3.044565 4.662522 4.599570 9.535255 5.743976 45 H 2.631892 3.929961 3.455319 7.854238 4.314608 46 H 2.745156 4.782297 4.140392 8.473094 5.014330 47 H 2.699076 4.526468 4.395799 9.382326 5.560901 48 H 3.427887 5.713594 5.374938 10.150517 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999349 7.884732 6.674160 27 C 8.706503 9.618782 9.369053 8.138622 7.046375 28 C 10.083494 11.000261 10.732581 9.483804 8.412459 29 C 10.820357 11.833873 11.693961 10.504733 9.356097 30 C 10.279676 11.387052 11.407485 10.316225 9.085439 31 C 8.923708 10.050478 10.126343 9.084730 7.825789 32 H 8.967012 9.530714 9.244680 8.346247 7.705366 33 H 8.978140 10.028458 10.214559 9.380171 8.252421 34 H 5.148999 6.027414 5.843900 4.703088 3.517494 35 H 6.802510 8.064230 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286205 9.086830 8.704979 7.418131 6.423302 42 H 11.894912 12.899764 12.734082 11.525446 10.396530 43 H 10.990620 12.148205 12.253394 11.212088 9.951468 44 H 6.708065 7.877751 8.206537 7.445305 6.197481 45 H 5.310727 6.356162 6.568095 5.796513 4.630759 46 H 6.362603 7.338368 7.212600 6.061779 4.842069 47 H 6.749152 7.894658 8.044833 7.085339 5.784752 48 H 7.780636 8.868281 8.852728 7.736752 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138052 5.137026 5.711944 6.258470 6.254081 33 H 3.394581 4.308510 4.738256 4.449491 3.558663 34 H 3.181728 3.591586 4.973236 5.854998 5.614894 35 H 2.709739 3.938254 4.876730 4.949923 4.039021 36 H 7.234980 8.256502 9.528795 9.938565 9.113650 37 H 8.326337 9.154225 10.513594 11.135860 10.472988 38 H 10.034451 10.646282 12.028673 12.830229 12.335271 39 H 8.100620 8.172244 9.469096 10.584152 10.535692 40 H 5.845249 6.097176 7.445378 8.444293 8.269842 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899031 4.197834 5.176407 5.237198 4.263603 45 H 3.443741 4.433334 5.668832 6.124743 5.451744 46 H 3.360040 3.611662 4.716539 5.485212 5.324331 47 H 3.995923 4.610996 5.522541 5.912963 5.448124 48 H 2.664141 3.038842 3.795236 4.214877 3.949848 31 32 33 34 35 31 C 0.000000 32 H 5.716752 0.000000 33 H 2.932508 4.152789 0.000000 34 H 4.416178 5.389052 5.246785 0.000000 35 H 2.804370 7.004385 4.399140 3.488490 0.000000 36 H 7.763777 9.349368 8.016288 5.250112 5.199815 37 H 9.098924 9.416090 9.050815 5.696607 6.828914 38 H 10.984145 10.352253 10.832873 7.057456 8.936651 39 H 9.376969 8.350224 9.752596 4.963622 8.038001 40 H 7.066951 7.169724 7.724452 2.690518 5.584985 41 H 3.358331 5.064374 5.007868 3.154414 4.414022 42 H 3.376739 6.941955 5.223270 6.904349 5.947250 43 H 2.129389 6.932729 3.785508 6.532424 4.530594 44 H 2.972097 5.153431 2.541038 3.533790 2.451127 45 H 4.130979 4.682541 3.704994 2.395659 3.255610 46 H 4.353289 7.438528 6.392358 2.552605 3.054035 47 H 4.500942 8.579562 6.691690 3.836879 2.508507 48 H 3.199554 7.594929 5.775269 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175720 8.844687 10.138026 7.347787 5.422100 42 H 10.993771 12.213861 13.900894 11.566148 9.465807 43 H 9.610533 11.099379 13.062752 11.485302 9.182113 44 H 5.522509 6.719726 8.685246 7.982801 5.776881 45 H 4.826551 5.503556 7.206818 6.318183 4.271945 46 H 5.799920 6.801972 8.358382 6.287428 3.970995 47 H 5.429649 6.936459 8.818253 7.500032 5.133419 48 H 6.718188 8.072323 9.856939 7.990552 5.625198 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657834 6.246662 4.715716 0.000000 45 H 4.478374 7.181627 6.118493 1.767061 0.000000 46 H 3.371369 6.436865 6.187915 4.651682 4.332073 47 H 4.720074 6.816391 6.074730 4.766622 4.906485 48 H 3.315714 5.103956 4.705247 4.427658 4.777050 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6629027023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6230502248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000018 0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3271. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000106 0.000005787 0.000002236 2 9 0.000002928 0.000004354 0.000002026 3 9 -0.000002803 -0.000002487 -0.000001316 4 8 -0.000001107 -0.000001325 -0.000000617 5 7 0.000004994 -0.000001108 0.000000067 6 7 0.000004774 -0.000003875 -0.000000976 7 7 0.000007329 -0.000003124 -0.000000252 8 7 -0.000001528 0.000001286 0.000000337 9 7 -0.000003689 -0.000007491 -0.000003376 10 6 0.000006312 -0.000004923 -0.000001044 11 6 0.000006441 -0.000000888 0.000000320 12 6 0.000003168 0.000000526 0.000000604 13 6 0.000000311 0.000000706 0.000000287 14 6 -0.000001170 0.000003268 0.000001154 15 6 -0.000004135 0.000003435 0.000000870 16 6 -0.000000908 0.000003153 0.000001152 17 6 -0.000000284 0.000004067 0.000001519 18 6 -0.000001051 0.000001778 0.000000547 19 6 -0.000003207 -0.000005991 -0.000002668 20 6 -0.000001642 -0.000000221 -0.000000259 21 6 -0.000000878 -0.000000015 -0.000000109 22 6 -0.000001392 -0.000001870 -0.000000918 23 6 -0.000002680 -0.000004014 -0.000001909 24 6 -0.000003481 -0.000004253 -0.000002051 25 6 -0.000002907 -0.000002383 -0.000001275 26 6 0.000000193 0.000000876 0.000000330 27 6 -0.000001268 -0.000000910 -0.000000517 28 6 -0.000001385 -0.000000820 -0.000000379 29 6 -0.000000094 0.000001037 0.000000339 30 6 0.000001366 0.000002774 0.000001211 31 6 0.000001397 0.000002690 0.000001220 32 1 0.000006712 -0.000006790 -0.000001853 33 1 0.000006971 0.000000884 0.000001196 34 1 -0.000001328 -0.000001205 -0.000000610 35 1 -0.000000144 0.000004828 0.000001856 36 1 0.000000143 0.000004956 0.000001953 37 1 0.000000182 0.000001612 0.000000655 38 1 -0.000000781 -0.000001698 -0.000000728 39 1 -0.000004489 -0.000005898 -0.000002829 40 1 -0.000003553 -0.000002547 -0.000001404 41 1 -0.000002377 -0.000002290 -0.000001200 42 1 -0.000000218 0.000001038 0.000000364 43 1 0.000002438 0.000004191 0.000001924 44 1 0.000004070 0.000002364 0.000001389 45 1 0.000003194 0.000000092 0.000000427 46 1 -0.000005133 0.000001781 0.000000084 47 1 -0.000005080 0.000005100 0.000001372 48 1 -0.000004319 0.000003539 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007491 RMS 0.000002833 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 0.000000035 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= 5.09D-11 DEPred=-1.14D-11 R=-4.48D+00 Trust test=-4.48D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.52460382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 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-0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000027 0.000004 NO Predicted change in Energy=-1.249014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902634 8.103277 6.707129 2 9 0 -1.697539 11.031074 3.033329 3 9 0 2.321369 9.169080 -0.074003 4 8 0 1.177219 8.315194 4.492720 5 7 0 1.079592 11.286780 4.980640 6 7 0 2.365605 11.070313 5.324544 7 7 0 2.158120 13.025402 4.211695 8 7 0 -0.480596 7.326322 6.511783 9 7 0 3.577262 4.015168 12.028421 10 6 0 2.968217 12.140233 4.843162 11 6 0 0.976816 12.448667 4.315899 12 6 0 0.046935 10.313842 5.240964 13 6 0 0.063464 9.133602 4.239662 14 6 0 -1.258228 8.319400 4.395988 15 6 0 -1.262764 7.089751 3.487163 16 6 0 -1.428026 7.895490 5.824425 17 6 0 -2.170556 7.374857 8.072371 18 6 0 -0.877252 7.027809 7.795488 19 6 0 2.820838 4.525238 11.312941 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209557 6.270293 10.078505 22 6 0 0.686220 5.659426 10.933964 23 6 0 1.889848 5.153205 10.432468 24 6 0 2.181554 5.265168 9.070341 25 6 0 1.275842 5.875779 8.223208 26 6 0 0.192924 9.629565 2.812041 27 6 0 1.221434 9.171282 1.995195 28 6 0 1.317937 9.627578 0.693812 29 6 0 0.424517 10.533194 0.153493 30 6 0 -0.603794 11.000373 0.960246 31 6 0 -0.697580 10.542478 2.259120 32 1 0 4.028986 12.289533 4.958770 33 1 0 0.036841 12.824727 3.947830 34 1 0 0.991241 7.853605 5.328399 35 1 0 -2.085156 8.975311 4.125428 36 1 0 -2.727372 7.232265 8.982115 37 1 0 -1.127918 6.671721 10.482409 38 1 0 0.464201 5.577253 11.987850 39 1 0 3.110983 4.872923 8.683940 40 1 0 1.495153 5.957222 7.169211 41 1 0 1.937576 8.464193 2.381877 42 1 0 0.535071 10.864588 -0.868049 43 1 0 -1.328196 11.713698 0.596332 44 1 0 -0.907532 10.831553 5.209670 45 1 0 0.199278 9.921136 6.243410 46 1 0 -0.412467 6.452164 3.721729 47 1 0 -2.178394 6.518453 3.627670 48 1 0 -1.197901 7.387585 2.442194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849852 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646904 4.215455 4.784679 0.000000 5 N 5.382712 3.401450 5.619260 3.012959 0.000000 6 N 6.202354 4.664799 5.723718 3.113660 1.348688 7 N 7.487706 4.497999 5.767588 4.819460 2.185704 8 N 2.551095 5.225494 7.390490 2.793355 4.523695 9 N 9.328335 12.568141 13.213960 9.002068 10.430049 10 C 7.364664 5.125915 5.781407 4.238090 2.077062 11 C 6.296867 3.287359 5.642229 4.142104 1.342544 12 C 3.966887 2.903664 5.893420 2.414954 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822639 15 C 3.752944 3.991118 5.463654 2.909702 5.033106 16 C 1.731130 4.206512 7.104325 2.955823 4.301275 17 C 1.711847 6.243686 9.474177 4.990564 5.951924 18 C 2.538372 6.275123 8.760428 4.097131 5.467306 19 C 8.171536 11.458343 12.307608 7.973748 9.425945 20 C 3.975418 7.546992 9.488120 4.770625 6.242809 21 C 4.688142 8.632128 10.857346 6.107844 7.267412 22 C 6.059573 9.846672 11.669049 6.984541 8.201459 23 C 6.748997 10.107718 11.256082 6.766581 8.246193 24 C 6.283996 9.205355 9.943797 5.591597 7.362051 25 C 4.971912 7.896387 8.987918 4.458365 6.311236 26 C 5.204205 2.363694 3.615463 2.349700 2.869732 27 C 6.352236 3.613441 2.343382 2.640545 3.661740 28 C 7.503112 4.066477 1.344111 4.021673 4.602896 29 C 7.741097 3.611712 2.347469 4.931022 4.929337 30 C 6.834068 2.344119 3.602760 4.781272 4.367995 31 C 5.531433 1.355745 4.055088 3.669419 3.334516 32 H 8.284254 6.171234 6.162953 4.913772 3.115271 33 H 6.208569 2.657362 5.895589 4.683296 2.125866 34 H 4.138296 4.753230 5.717137 0.972631 3.451874 35 H 2.844977 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132991 10.547715 6.047581 6.851560 37 H 4.410409 8.649695 11.382979 6.625031 7.512745 38 H 6.752954 10.705173 12.721579 8.011347 9.059713 39 H 7.106797 9.642309 9.786829 5.758038 7.679749 40 H 4.915242 7.283048 7.966354 3.581161 5.776394 41 H 6.501207 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889135 43 H 7.270202 2.557605 4.499306 5.745327 5.020145 44 H 3.696797 2.323872 6.411460 3.345485 2.051426 45 H 3.625121 3.890308 6.706605 2.569111 2.057796 46 H 4.223709 4.805385 5.409535 2.567568 5.213886 47 H 3.538256 4.576921 6.401255 3.903425 5.931437 48 H 4.648441 3.724795 4.678699 3.272050 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850554 6.688254 0.000000 9 N 9.807403 12.012472 7.606790 0.000000 10 C 1.318938 1.355924 6.152426 10.863497 0.000000 11 C 2.201354 1.318697 5.760588 11.720462 2.082982 12 C 2.440383 3.587346 3.289156 9.909898 3.468117 13 C 3.198074 4.419782 2.953777 9.960418 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690861 6.889074 3.133062 10.287468 6.726610 16 C 4.972024 6.463539 1.301552 8.865629 6.189319 17 C 6.464032 8.097586 2.300816 7.744369 7.716449 18 C 5.741387 7.617622 1.376351 6.843714 7.045618 19 C 8.882913 11.095930 6.465034 1.159422 9.993393 20 C 6.221087 8.289312 2.455748 5.377766 7.516410 21 C 7.229924 9.255099 3.729633 4.819518 8.483116 22 C 7.972681 10.080327 4.867822 3.501363 9.181843 23 C 7.831310 10.037005 5.070820 2.586418 9.012313 24 C 6.911193 9.155775 4.228666 3.501534 8.108909 25 C 6.047564 8.245469 2.849233 4.820586 7.316572 26 C 3.620631 4.165661 4.409835 11.310033 4.258069 27 C 4.000002 4.543621 5.167239 11.523935 4.469545 28 C 4.962133 4.962521 6.509938 12.848232 5.123861 29 C 5.549423 5.068085 7.178518 13.908213 5.571892 30 C 5.279140 4.722376 6.658332 13.739680 5.397738 31 C 4.365609 4.258226 5.336280 12.502772 4.761109 32 H 2.094546 2.144705 6.883433 10.892619 1.077444 33 H 3.224353 2.147026 6.088847 12.467512 3.140560 34 H 3.498015 5.418128 1.960799 8.143182 4.745426 35 H 5.063219 5.866521 3.314885 10.914361 6.005701 36 H 7.351657 8.954628 3.340567 7.705719 8.582471 37 H 7.626001 9.512579 4.075953 5.620156 8.859122 38 H 8.842437 10.900131 5.825735 3.483232 10.019449 39 H 7.088637 9.347290 4.861777 3.484066 8.221055 40 H 5.504924 7.690617 2.492034 5.631934 6.768312 41 H 3.954031 4.919502 4.919190 10.748870 4.542401 42 H 6.460757 5.753886 8.246989 14.916046 6.337617 43 H 6.034410 5.190936 7.413505 14.629544 6.056126 44 H 3.283844 3.899635 3.763564 10.633525 4.107116 45 H 2.618759 4.195402 2.695795 8.930711 3.814723 46 H 5.622633 7.074986 2.924585 9.531948 6.711241 47 H 6.651822 7.841353 3.442859 10.486498 7.718123 48 H 5.879542 6.795513 4.132776 11.228140 6.760832 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439430 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866898 3.896908 2.549992 1.529058 0.000000 16 C 5.365663 2.892120 2.503785 1.499654 2.477765 17 C 7.054118 4.644541 4.772179 3.903882 4.682895 18 C 6.703044 4.263534 4.238303 3.656495 4.325982 19 C 10.730319 8.835801 8.880958 8.881368 9.192135 20 C 7.544456 5.242672 5.249702 4.912691 5.438174 21 C 8.531554 6.310141 6.508854 6.131032 6.725069 22 C 9.485622 7.381228 7.567788 7.321303 7.829382 23 C 9.563985 7.548524 7.584860 7.508280 7.869335 24 C 8.698205 6.686541 6.541143 6.558202 6.809134 25 C 7.652408 5.486383 5.286958 5.200040 5.508936 26 C 3.289895 2.527690 1.516852 2.516200 3.004242 27 C 4.023277 3.635920 2.525856 3.555029 3.567909 28 C 4.603739 4.771058 3.793516 4.696175 4.572022 29 C 4.615159 5.106178 4.334281 5.072601 5.081099 30 C 3.981995 4.383984 3.832053 4.406838 4.702394 31 C 3.266114 3.081878 2.546893 3.134104 3.707943 32 H 3.123195 4.454180 5.118826 6.635760 7.563463 33 H 1.077242 2.824330 3.702739 4.709142 5.898401 34 H 4.705312 2.636688 1.919508 2.479207 3.009012 35 H 4.634237 2.753524 2.157469 1.089601 2.153844 36 H 7.918676 5.584721 5.821917 4.936883 5.688575 37 H 8.707977 6.489843 6.815581 6.306849 7.009023 38 H 10.312029 8.254081 8.534790 8.253636 8.805211 39 H 9.001464 7.130643 6.869670 7.025293 7.144962 40 H 7.109776 4.979519 4.552075 4.566373 4.737742 41 H 4.532056 3.894882 2.722456 3.780314 3.654165 42 H 5.438543 6.153181 5.413634 6.115880 6.037340 43 H 4.437166 5.042142 4.676266 5.095443 5.453629 44 H 2.639063 1.086283 2.183297 2.663828 4.134525 45 H 3.272350 1.087347 2.157234 2.846550 4.213217 46 H 6.183946 4.175126 2.772160 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818481 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257942 6.734673 27 C 4.828073 7.187824 6.530112 10.533956 7.362848 28 C 6.071542 8.466845 7.874735 11.876804 8.739051 29 C 6.522949 8.911685 8.507786 12.898495 9.517754 30 C 5.829227 8.135197 7.910535 12.682025 9.047036 31 C 4.500166 6.782136 6.560225 11.426203 7.714651 32 H 7.059458 8.501933 7.733296 10.105414 8.039389 33 H 5.474013 7.182306 7.017428 11.440149 8.010595 34 H 2.469949 4.213733 3.203082 7.088032 3.802410 35 H 2.117645 4.259942 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032718 2.677066 4.580232 2.144418 41 H 4.847869 7.102473 6.268463 9.800991 6.920228 42 H 7.580138 9.971447 9.579791 13.920798 10.586203 43 H 6.474692 8.684830 8.601672 13.554857 9.808985 44 H 3.044553 4.662513 4.599547 9.535212 5.743945 45 H 2.631901 3.929980 3.455315 7.854199 4.314588 46 H 2.745155 4.782293 4.140399 8.473123 5.014346 47 H 2.699076 4.526462 4.395807 9.382357 5.560918 48 H 3.427887 5.713591 5.374943 10.150540 6.475031 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053783 8.999348 7.884727 6.674155 27 C 8.706514 9.618794 9.369061 8.138628 7.046379 28 C 10.083504 11.000273 10.732591 9.483812 8.412465 29 C 10.820363 11.833878 11.693965 10.504736 9.356099 30 C 10.279675 11.387050 11.407481 10.316219 9.085434 31 C 8.923705 10.050474 10.126336 9.084721 7.825780 32 H 8.967061 9.530758 9.244699 8.346240 7.705362 33 H 8.978112 10.028425 10.214520 9.380130 8.252386 34 H 5.149010 6.027423 5.843901 4.703083 3.517487 35 H 6.802508 8.064228 8.377822 7.511467 6.139642 36 H 2.909786 4.235109 5.267327 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286221 9.086848 8.704995 7.418142 6.423311 42 H 11.894918 12.899770 12.734088 11.525451 10.396534 43 H 10.990615 12.148199 12.253386 11.212079 9.951460 44 H 6.708041 7.877721 8.206497 7.445259 6.197438 45 H 5.310721 6.356146 6.568060 5.796464 4.630714 46 H 6.362614 7.338384 7.212626 6.061811 4.842099 47 H 6.749161 7.894674 8.044860 7.085375 5.784786 48 H 7.780644 8.868293 8.852747 7.736776 6.467232 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138019 5.136985 5.711887 6.258404 6.254021 33 H 3.394619 4.308562 4.738312 4.449541 3.558699 34 H 3.181729 3.591589 4.973238 5.855000 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039021 36 H 7.234984 8.256507 9.528799 9.938567 9.113649 37 H 8.326344 9.154238 10.513606 11.135867 10.472990 38 H 10.034455 10.646296 12.028686 12.830235 12.335270 39 H 8.100611 8.172246 9.469102 10.584153 10.535685 40 H 5.845240 6.097176 7.445381 8.444293 8.269836 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899035 4.197839 5.176412 5.237204 4.263609 45 H 3.443740 4.433330 5.668827 6.124740 5.451742 46 H 3.360045 3.611669 4.716549 5.485222 5.324340 47 H 3.995925 4.610998 5.522545 5.912968 5.448130 48 H 2.664143 3.038843 3.795241 4.214884 3.949857 31 32 33 34 35 31 C 0.000000 32 H 5.716707 0.000000 33 H 2.932538 4.152789 0.000000 34 H 4.416178 5.389061 5.246800 0.000000 35 H 2.804369 7.004374 4.399138 3.488492 0.000000 36 H 7.763777 9.349419 8.016266 5.250123 5.199813 37 H 9.098925 9.416159 9.050793 5.696622 6.828911 38 H 10.984142 10.352312 10.832841 7.057467 8.936649 39 H 9.376957 8.350193 9.752552 4.963611 8.038002 40 H 7.066940 7.169695 7.724416 2.690499 5.584987 41 H 3.358331 5.064346 5.007920 3.154418 4.414021 42 H 3.376739 6.941882 5.223320 6.904352 5.947249 43 H 2.129389 6.932666 3.785532 6.532424 4.530593 44 H 2.972102 5.153432 2.541028 3.533781 2.451125 45 H 4.130978 4.682549 3.704985 2.395649 3.255620 46 H 4.353295 7.438525 6.392382 2.552610 3.054035 47 H 4.500946 8.579554 6.691700 3.836885 2.508507 48 H 3.199561 7.594906 5.775296 3.652355 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175728 8.844706 10.138046 7.347796 5.422103 42 H 10.993773 12.213867 13.900902 11.566152 9.465809 43 H 9.610530 11.099377 13.062746 11.485292 9.182105 44 H 5.522502 6.719713 8.685220 7.982749 5.776833 45 H 4.826573 5.503568 7.206809 6.318122 4.271887 46 H 5.799914 6.801975 8.358395 6.287467 3.971034 47 H 5.429640 6.936457 8.818264 7.500076 5.133463 48 H 6.718183 8.072324 9.856949 7.990582 5.625226 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246668 4.715722 0.000000 45 H 4.478370 7.181622 6.118492 1.767061 0.000000 46 H 3.371374 6.436876 6.187924 4.651677 4.332074 47 H 4.720075 6.816397 6.074736 4.766617 4.906492 48 H 3.315711 5.103964 4.705257 4.427658 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632748129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234223272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000019 -0.000011 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2110 333. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2726 373. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000135 0.000005769 0.000002281 2 9 0.000002929 0.000004327 0.000002043 3 9 -0.000002822 -0.000002484 -0.000001278 4 8 -0.000001076 -0.000001398 -0.000000707 5 7 0.000004622 -0.000001492 0.000000096 6 7 0.000004552 -0.000003651 -0.000000846 7 7 0.000007724 -0.000003143 -0.000000396 8 7 -0.000001420 0.000001298 0.000000313 9 7 -0.000003635 -0.000007568 -0.000003333 10 6 0.000006320 -0.000004641 -0.000001176 11 6 0.000006605 -0.000001009 0.000000492 12 6 0.000003215 0.000000653 0.000000612 13 6 0.000000192 0.000000850 0.000000384 14 6 -0.000001135 0.000003164 0.000001063 15 6 -0.000004095 0.000003418 0.000000809 16 6 -0.000000915 0.000003284 0.000001127 17 6 -0.000000222 0.000004147 0.000001610 18 6 -0.000001158 0.000001717 0.000000545 19 6 -0.000003278 -0.000005899 -0.000002742 20 6 -0.000001636 -0.000000232 -0.000000310 21 6 -0.000000845 -0.000000004 -0.000000096 22 6 -0.000001362 -0.000001888 -0.000000869 23 6 -0.000002702 -0.000004022 -0.000001840 24 6 -0.000003470 -0.000004264 -0.000002065 25 6 -0.000002986 -0.000002368 -0.000001271 26 6 0.000000094 0.000000830 0.000000374 27 6 -0.000001340 -0.000000867 -0.000000485 28 6 -0.000001408 -0.000000733 -0.000000569 29 6 -0.000000093 0.000000983 0.000000431 30 6 0.000001370 0.000002735 0.000001251 31 6 0.000001509 0.000002595 0.000001173 32 1 0.000006646 -0.000006811 -0.000001837 33 1 0.000006919 0.000000904 0.000001148 34 1 -0.000001373 -0.000001195 -0.000000640 35 1 -0.000000102 0.000004819 0.000001859 36 1 0.000000141 0.000004933 0.000001918 37 1 0.000000181 0.000001627 0.000000644 38 1 -0.000000765 -0.000001690 -0.000000775 39 1 -0.000004491 -0.000005923 -0.000002828 40 1 -0.000003568 -0.000002555 -0.000001425 41 1 -0.000002313 -0.000002342 -0.000001151 42 1 -0.000000213 0.000001026 0.000000388 43 1 0.000002434 0.000004194 0.000001910 44 1 0.000004205 0.000002399 0.000001443 45 1 0.000003171 0.000000066 0.000000389 46 1 -0.000005142 0.000001787 0.000000080 47 1 -0.000005084 0.000005118 0.000001386 48 1 -0.000004314 0.000003538 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007724 RMS 0.000002834 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 0.000000038 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= -8.87D-11 DEPred=-1.25D-11 R= 7.10D+00 Trust test= 7.10D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.90080508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 -0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A59 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10830 0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A65 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 0.00000 0.00000 0.00000 2.10336 A72 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A76 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85039 -0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93370 0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 -0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 D12 -3.07198 0.00000 0.00000 0.00000 0.00000 -3.07198 D13 0.08215 -0.00000 0.00000 0.00000 0.00000 0.08215 D14 -1.34686 -0.00000 0.00000 -0.00003 -0.00003 -1.34689 D15 2.79772 -0.00000 0.00000 -0.00003 -0.00003 2.79769 D16 0.75078 -0.00000 0.00000 -0.00003 -0.00003 0.75075 D17 1.70849 -0.00000 0.00000 -0.00003 -0.00003 1.70846 D18 -0.43012 -0.00000 0.00000 -0.00003 -0.00003 -0.43015 D19 -2.47706 -0.00000 0.00000 -0.00003 -0.00003 -2.47709 D20 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13048 0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D26 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D27 -3.13866 0.00000 0.00000 -0.00000 -0.00000 -3.13866 D28 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 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3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 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 0.000029 0.000004 NO Predicted change in Energy=-1.411933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103303 6.707142 2 9 0 -1.697555 11.031062 3.033306 3 9 0 2.321383 9.169073 -0.073989 4 8 0 1.177220 8.315221 4.492736 5 7 0 1.079577 11.286798 4.980645 6 7 0 2.365579 11.070346 5.324600 7 7 0 2.158127 13.025402 4.211689 8 7 0 -0.480595 7.326326 6.511785 9 7 0 3.577259 4.015122 12.028394 10 6 0 2.968204 12.140253 4.843209 11 6 0 0.976821 12.448666 4.315867 12 6 0 0.046914 10.313863 5.240959 13 6 0 0.063459 9.133616 4.239665 14 6 0 -1.258227 8.319404 4.395991 15 6 0 -1.262749 7.089751 3.487173 16 6 0 -1.428023 7.895500 5.824430 17 6 0 -2.170545 7.374882 8.072383 18 6 0 -0.877246 7.027820 7.795493 19 6 0 2.820837 4.525203 11.312920 20 6 0 0.069067 6.385242 8.712451 21 6 0 -0.209539 6.270308 10.078508 22 6 0 0.686236 5.659429 10.933961 23 6 0 1.889849 5.153182 10.432454 24 6 0 2.181542 5.265132 9.070323 25 6 0 1.275832 5.875754 8.223197 26 6 0 0.192922 9.629567 2.812041 27 6 0 1.221439 9.171286 1.995203 28 6 0 1.317944 9.627570 0.693817 29 6 0 0.424517 10.533172 0.153484 30 6 0 -0.603801 11.000349 0.960229 31 6 0 -0.697589 10.542467 2.259107 32 1 0 4.028968 12.289561 4.958851 33 1 0 0.036856 12.824712 3.947756 34 1 0 0.991239 7.853628 5.328411 35 1 0 -2.085159 8.975307 4.125427 36 1 0 -2.727357 7.232296 8.982130 37 1 0 -1.127888 6.671756 10.482419 38 1 0 0.464228 5.577267 11.987850 39 1 0 3.110959 4.872867 8.683914 40 1 0 1.495131 5.957187 7.169196 41 1 0 1.937586 8.464207 2.381897 42 1 0 0.535073 10.864557 -0.868060 43 1 0 -1.328209 11.713664 0.596304 44 1 0 -0.907552 10.831574 5.209648 45 1 0 0.199242 9.921164 6.243409 46 1 0 -0.412447 6.452173 3.721744 47 1 0 -2.178374 6.518445 3.627682 48 1 0 -1.197888 7.387579 2.442202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849849 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382691 3.401469 5.619267 3.012949 0.000000 6 N 6.202316 4.664829 5.723771 3.113665 1.348688 7 N 7.487693 4.498028 5.767578 4.819437 2.185705 8 N 2.551095 5.225503 7.390481 2.793354 4.523701 9 N 9.328335 12.568162 13.213936 9.002066 10.430075 10 C 7.364634 5.125950 5.781447 4.238081 2.077062 11 C 6.296862 3.287378 5.642200 4.142078 1.342544 12 C 3.966869 2.903667 5.893422 2.414954 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752957 3.991114 5.463648 2.909705 5.033106 16 C 1.731130 4.206516 7.104321 2.955820 4.301272 17 C 1.711847 6.243690 9.474171 4.990556 5.951909 18 C 2.538372 6.275132 8.760418 4.097125 5.467305 19 C 8.171536 11.458363 12.307586 7.973746 9.425968 20 C 3.975418 7.547005 9.488106 4.770620 6.242817 21 C 4.688143 8.632140 10.857329 6.107833 7.267408 22 C 6.059574 9.846687 11.669030 6.984531 8.201462 23 C 6.748997 10.107736 11.256062 6.766578 8.246212 24 C 6.283995 9.205375 9.943780 5.591602 7.362083 25 C 4.971910 7.896404 8.987904 4.458370 6.311265 26 C 5.204200 2.363694 3.615463 2.349699 2.869741 27 C 6.352232 3.613441 2.343382 2.640544 3.661745 28 C 7.503110 4.066477 1.344111 4.021672 4.602907 29 C 7.741096 3.611711 2.347469 4.931021 4.929354 30 C 6.834067 2.344118 3.602760 4.781272 4.368015 31 C 5.531430 1.355745 4.055088 3.669419 3.334534 32 H 8.284217 6.171273 6.163017 4.913767 3.115271 33 H 6.208580 2.657364 5.895523 4.683262 2.125865 34 H 4.138286 4.753232 5.717133 0.972631 3.451870 35 H 2.844977 2.359893 6.090176 3.348693 4.011227 36 H 2.442323 7.132996 10.547709 6.047571 6.851542 37 H 4.410412 8.649703 11.382962 6.625014 7.512725 38 H 6.752957 10.705187 12.721558 8.011335 9.059709 39 H 7.106795 9.642331 9.786812 5.758048 7.679794 40 H 4.915238 7.283066 7.966344 3.581178 5.776435 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765043 4.498112 2.587686 5.970728 5.889152 43 H 7.270202 2.557605 4.499306 5.745326 5.020168 44 H 3.696792 2.323868 6.411454 3.345486 2.051427 45 H 3.625085 3.890306 6.706612 2.569115 2.057795 46 H 4.223722 4.805380 5.409524 2.567570 5.213882 47 H 3.538275 4.576919 6.401250 3.903426 5.931437 48 H 4.648452 3.724788 4.678697 3.272055 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850546 6.688256 0.000000 9 N 9.807406 12.012492 7.606788 0.000000 10 C 1.318938 1.355924 6.152419 10.863498 0.000000 11 C 2.201353 1.318697 5.760598 11.720496 2.082982 12 C 2.440382 3.587347 3.289171 9.909932 3.468117 13 C 3.198087 4.419775 2.953781 9.960426 4.223941 14 C 4.643486 5.818235 2.463229 10.008114 5.715034 15 C 5.690873 6.889069 3.133052 10.287443 6.726617 16 C 4.972011 6.463536 1.301552 8.865628 6.189308 17 C 6.463991 8.097576 2.300816 7.744370 7.716415 18 C 5.741362 7.617619 1.376351 6.843714 7.045597 19 C 8.882912 11.095947 6.465032 1.159422 9.993391 20 C 6.221068 8.289315 2.455748 5.377765 7.516394 21 C 7.229885 9.255091 3.729632 4.819519 8.483081 22 C 7.972649 10.080325 4.867821 3.501363 9.181815 23 C 7.831304 10.037018 5.070819 2.586418 9.012307 24 C 6.911210 9.155800 4.228665 3.501533 8.108923 25 C 6.047578 8.245490 2.849232 4.820586 7.316583 26 C 3.620668 4.165661 4.409836 11.310035 4.258096 27 C 4.000046 4.543611 5.167234 11.523925 4.469574 28 C 4.962187 4.962519 6.509932 12.848218 5.123904 29 C 5.549479 5.068100 7.178515 13.908208 5.571945 30 C 5.279191 4.722401 6.658334 13.739685 5.397790 31 C 4.365651 4.258246 5.336284 12.502781 4.761150 32 H 2.094545 2.144705 6.883420 10.892604 1.077444 33 H 3.224353 2.147027 6.088863 12.467560 3.140560 34 H 3.498014 5.418112 1.960795 8.143181 4.745416 35 H 5.063227 5.866531 3.314886 10.914362 6.005712 36 H 7.351609 8.954616 3.340567 7.705720 8.582431 37 H 7.625943 9.512559 4.075952 5.620156 8.859070 38 H 8.842395 10.900123 5.825734 3.483232 10.019410 39 H 7.088676 9.347327 4.861776 3.484065 8.221089 40 H 5.504962 7.690649 2.492032 5.631934 6.768344 41 H 3.954067 4.919479 4.919182 10.748851 4.542417 42 H 6.460816 5.753903 8.246986 14.916038 6.337675 43 H 6.034460 5.190972 7.413508 14.629554 6.056182 44 H 3.283841 3.899639 3.763592 10.633572 4.107116 45 H 2.618748 4.195403 2.695810 8.930755 3.814717 46 H 5.622641 7.074972 2.924572 9.531916 6.711240 47 H 6.651830 7.841351 3.442844 10.486463 7.718128 48 H 5.879565 6.795510 4.132767 11.228115 6.760848 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439417 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866889 3.896907 2.549992 1.529058 0.000000 16 C 5.365665 2.892121 2.503783 1.499654 2.477765 17 C 7.054120 4.644534 4.772174 3.903883 4.682899 18 C 6.703054 4.263543 4.238303 3.656494 4.325976 19 C 10.730350 8.835833 8.880965 8.881364 9.192111 20 C 7.544473 5.242691 5.249705 4.912689 5.438161 21 C 8.531564 6.310150 6.508852 6.131031 6.725061 22 C 9.485639 7.381244 7.567788 7.321301 7.829369 23 C 9.564013 7.548553 7.584866 7.508277 7.869314 24 C 8.698239 6.686580 6.541155 6.558198 6.809107 25 C 7.652438 5.486419 5.286969 5.200036 5.508911 26 C 3.289880 2.527691 1.516852 2.516199 3.004238 27 C 4.023250 3.635921 2.525855 3.555028 3.567906 28 C 4.603716 4.771060 3.793516 4.696174 4.572017 29 C 4.615148 5.106180 4.334281 5.072599 5.081092 30 C 3.981997 4.383987 3.832053 4.406836 4.702387 31 C 3.266115 3.081881 2.546893 3.134103 3.707937 32 H 3.123194 4.454179 5.118835 6.635766 7.563473 33 H 1.077242 2.824330 3.702716 4.709136 5.898381 34 H 4.705298 2.636694 1.919509 2.479204 3.009008 35 H 4.634244 2.753522 2.157468 1.089601 2.153845 36 H 7.918678 5.584712 5.821911 4.936883 5.688581 37 H 8.707976 6.489839 6.815574 6.306848 7.009021 38 H 10.312041 8.254092 8.534787 8.253634 8.805201 39 H 9.001506 7.130691 6.869686 7.025289 7.144929 40 H 7.109813 4.979564 4.552092 4.566368 4.737710 41 H 4.532022 3.894882 2.722456 3.780313 3.654163 42 H 5.438534 6.153184 5.413634 6.115878 6.037332 43 H 4.437177 5.042145 4.676266 5.095442 5.453621 44 H 2.639070 1.086283 2.183298 2.663834 4.134529 45 H 3.272356 1.087347 2.157234 2.846543 4.213213 46 H 6.183929 4.175126 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818469 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828070 7.187818 6.530106 10.533946 7.362840 28 C 6.071539 8.466841 7.874729 11.876792 8.739043 29 C 6.522948 8.911683 8.507783 12.898490 9.517750 30 C 5.829227 8.135197 7.910537 12.682030 9.047039 31 C 4.500167 6.782136 6.560228 11.426212 7.714657 32 H 7.059444 8.501888 7.733265 10.105396 8.039359 33 H 5.474022 7.182327 7.017451 11.440194 8.010626 34 H 2.469943 4.213722 3.203074 7.088031 3.802405 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718418 2.721980 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847865 7.102465 6.268454 9.800973 6.920215 42 H 7.580136 9.971445 9.579788 13.920790 10.586199 43 H 6.474693 8.684833 8.601676 13.554867 9.808991 44 H 3.044566 4.662524 4.599572 9.535258 5.743978 45 H 2.631892 3.929961 3.455319 7.854241 4.314610 46 H 2.745156 4.782297 4.140392 8.473093 5.014329 47 H 2.699076 4.526468 4.395799 9.382324 5.560900 48 H 3.427887 5.713594 5.374938 10.150517 6.475019 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999349 7.884732 6.674160 27 C 8.706503 9.618782 9.369052 8.138621 7.046374 28 C 10.083493 11.000261 10.732580 9.483803 8.412458 29 C 10.820357 11.833873 11.693960 10.504732 9.356096 30 C 10.279677 11.387052 11.407485 10.316225 9.085439 31 C 8.923709 10.050479 10.126343 9.084731 7.825789 32 H 8.967008 9.530710 9.244677 8.346244 7.705364 33 H 8.978143 10.028462 10.214562 9.380172 8.252423 34 H 5.148999 6.027414 5.843899 4.703088 3.517494 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086829 8.704978 7.418130 6.423301 42 H 11.894912 12.899764 12.734082 11.525445 10.396529 43 H 10.990621 12.148206 12.253394 11.212088 9.951468 44 H 6.708068 7.877754 8.206540 7.445307 6.197483 45 H 5.310729 6.356164 6.568097 5.796515 4.630761 46 H 6.362602 7.338367 7.212599 6.061778 4.842068 47 H 6.749151 7.894657 8.044831 7.085337 5.784751 48 H 7.780636 8.868280 8.852727 7.736751 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138055 5.137029 5.711949 6.258476 6.254086 33 H 3.394577 4.308505 4.738251 4.449487 3.558660 34 H 3.181728 3.591586 4.973235 5.854998 5.614894 35 H 2.709740 3.938254 4.876730 4.949923 4.039021 36 H 7.234980 8.256502 9.528795 9.938565 9.113650 37 H 8.326337 9.154224 10.513594 11.135861 10.472989 38 H 10.034451 10.646282 12.028672 12.830229 12.335272 39 H 8.100619 8.172242 9.469095 10.584151 10.535692 40 H 5.845248 6.097175 7.445377 8.444292 8.269842 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899031 4.197834 5.176406 5.237197 4.263603 45 H 3.443741 4.433335 5.668833 6.124744 5.451744 46 H 3.360039 3.611661 4.716538 5.485210 5.324330 47 H 3.995923 4.610995 5.522541 5.912962 5.448124 48 H 2.664140 3.038842 3.795236 4.214876 3.949847 31 32 33 34 35 31 C 0.000000 32 H 5.716756 0.000000 33 H 2.932506 4.152789 0.000000 34 H 4.416178 5.389051 5.246783 0.000000 35 H 2.804370 7.004386 4.399141 3.488490 0.000000 36 H 7.763777 9.349365 8.016291 5.250112 5.199815 37 H 9.098925 9.416087 9.050819 5.696606 6.828914 38 H 10.984146 10.352250 10.832877 7.057456 8.936652 39 H 9.376969 8.350221 9.752597 4.963622 8.038001 40 H 7.066951 7.169722 7.724452 2.690518 5.584985 41 H 3.358331 5.064376 5.007863 3.154414 4.414022 42 H 3.376739 6.941962 5.223266 6.904349 5.947250 43 H 2.129389 6.932735 3.785507 6.532424 4.530594 44 H 2.972097 5.153431 2.541038 3.533791 2.451127 45 H 4.130979 4.682541 3.704995 2.395660 3.255608 46 H 4.353288 7.438528 6.392356 2.552605 3.054035 47 H 4.500942 8.579562 6.691689 3.836879 2.508507 48 H 3.199553 7.594930 5.775266 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175719 8.844687 10.138025 7.347786 5.422099 42 H 10.993772 12.213861 13.900894 11.566146 9.465806 43 H 9.610534 11.099380 13.062753 11.485302 9.182113 44 H 5.522511 6.719729 8.685249 7.982804 5.776883 45 H 4.826551 5.503557 7.206820 6.318185 4.271947 46 H 5.799920 6.801971 8.358381 6.287426 3.970994 47 H 5.429648 6.936458 8.818252 7.500030 5.133417 48 H 6.718188 8.072323 9.856939 7.990551 5.625197 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246662 4.715716 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371368 6.436864 6.187914 4.651682 4.332074 47 H 4.720074 6.816390 6.074729 4.766623 4.906484 48 H 3.315714 5.103955 4.705245 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628638616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6230113852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000021 0.000011 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2367 1182. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000103 0.000005789 0.000002231 2 9 0.000002929 0.000004359 0.000002022 3 9 -0.000002800 -0.000002488 -0.000001321 4 8 -0.000001114 -0.000001320 -0.000000603 5 7 0.000005037 -0.000001059 0.000000040 6 7 0.000004805 -0.000003899 -0.000000966 7 7 0.000007273 -0.000003130 -0.000000246 8 7 -0.000001537 0.000001282 0.000000341 9 7 -0.000003696 -0.000007485 -0.000003380 10 6 0.000006315 -0.000004961 -0.000001033 11 6 0.000006413 -0.000000861 0.000000313 12 6 0.000003157 0.000000508 0.000000601 13 6 0.000000331 0.000000702 0.000000278 14 6 -0.000001177 0.000003270 0.000001164 15 6 -0.000004135 0.000003437 0.000000876 16 6 -0.000000909 0.000003145 0.000001154 17 6 -0.000000285 0.000004063 0.000001512 18 6 -0.000001042 0.000001781 0.000000548 19 6 -0.000003188 -0.000006004 -0.000002652 20 6 -0.000001643 -0.000000219 -0.000000253 21 6 -0.000000881 -0.000000014 -0.000000116 22 6 -0.000001403 -0.000001862 -0.000000920 23 6 -0.000002683 -0.000004011 -0.000001915 24 6 -0.000003483 -0.000004252 -0.000002063 25 6 -0.000002902 -0.000002385 -0.000001273 26 6 0.000000204 0.000000881 0.000000320 27 6 -0.000001263 -0.000000912 -0.000000519 28 6 -0.000001383 -0.000000831 -0.000000356 29 6 -0.000000094 0.000001044 0.000000328 30 6 0.000001364 0.000002779 0.000001209 31 6 0.000001390 0.000002695 0.000001226 32 1 0.000006721 -0.000006788 -0.000001853 33 1 0.000006981 0.000000878 0.000001201 34 1 -0.000001324 -0.000001203 -0.000000611 35 1 -0.000000148 0.000004829 0.000001856 36 1 0.000000143 0.000004957 0.000001956 37 1 0.000000183 0.000001612 0.000000656 38 1 -0.000000781 -0.000001698 -0.000000723 39 1 -0.000004488 -0.000005898 -0.000002828 40 1 -0.000003553 -0.000002547 -0.000001401 41 1 -0.000002383 -0.000002284 -0.000001205 42 1 -0.000000218 0.000001040 0.000000361 43 1 0.000002438 0.000004191 0.000001924 44 1 0.000004062 0.000002359 0.000001385 45 1 0.000003198 0.000000094 0.000000431 46 1 -0.000005134 0.000001781 0.000000084 47 1 -0.000005079 0.000005099 0.000001370 48 1 -0.000004319 0.000003539 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007485 RMS 0.000002833 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 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= 6.87D-11 DEPred=-1.41D-11 R=-4.86D+00 Trust test=-4.86D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.42511751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -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 0.000168 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.651220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103275 6.707128 2 9 0 -1.697538 11.031075 3.033331 3 9 0 2.321368 9.169081 -0.074003 4 8 0 1.177219 8.315192 4.492719 5 7 0 1.079593 11.286779 4.980640 6 7 0 2.365607 11.070311 5.324539 7 7 0 2.158118 13.025402 4.211696 8 7 0 -0.480596 7.326321 6.511783 9 7 0 3.577261 4.015171 12.028424 10 6 0 2.968217 12.140232 4.843157 11 6 0 0.976815 12.448667 4.315902 12 6 0 0.046937 10.313840 5.240965 13 6 0 0.063465 9.133601 4.239661 14 6 0 -1.258228 8.319399 4.395987 15 6 0 -1.262764 7.089751 3.487162 16 6 0 -1.428026 7.895489 5.824424 17 6 0 -2.170557 7.374856 8.072370 18 6 0 -0.877252 7.027809 7.795488 19 6 0 2.820838 4.525240 11.312943 20 6 0 0.069063 6.385242 8.712452 21 6 0 -0.209558 6.270293 10.078505 22 6 0 0.686219 5.659427 10.933965 23 6 0 1.889848 5.153206 10.432469 24 6 0 2.181554 5.265169 9.070342 25 6 0 1.275842 5.875779 8.223209 26 6 0 0.192925 9.629564 2.812041 27 6 0 1.221434 9.171282 1.995194 28 6 0 1.317937 9.627579 0.693812 29 6 0 0.424517 10.533196 0.153494 30 6 0 -0.603793 11.000375 0.960248 31 6 0 -0.697579 10.542479 2.259121 32 1 0 4.028986 12.289532 4.958762 33 1 0 0.036838 12.824728 3.947837 34 1 0 0.991241 7.853603 5.328397 35 1 0 -2.085155 8.975311 4.125428 36 1 0 -2.727373 7.232264 8.982114 37 1 0 -1.127919 6.671721 10.482409 38 1 0 0.464200 5.577254 11.987851 39 1 0 3.110983 4.872924 8.683942 40 1 0 1.495153 5.957222 7.169212 41 1 0 1.937576 8.464192 2.381876 42 1 0 0.535072 10.864591 -0.868048 43 1 0 -1.328195 11.713701 0.596334 44 1 0 -0.907531 10.831551 5.209673 45 1 0 0.199281 9.921133 6.243410 46 1 0 -0.412468 6.452163 3.721728 47 1 0 -2.178395 6.518454 3.627669 48 1 0 -1.197901 7.387585 2.442193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646904 4.215455 4.784680 0.000000 5 N 5.382712 3.401448 5.619259 3.012960 0.000000 6 N 6.202357 4.664796 5.723713 3.113659 1.348688 7 N 7.487706 4.497996 5.767589 4.819463 2.185704 8 N 2.551095 5.225493 7.390491 2.793356 4.523695 9 N 9.328335 12.568139 13.213962 9.002068 10.430048 10 C 7.364666 5.125911 5.781403 4.238091 2.077062 11 C 6.296866 3.287357 5.642232 4.142107 1.342544 12 C 3.966888 2.903664 5.893420 2.414955 1.442483 13 C 3.993458 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822638 15 C 3.752944 3.991118 5.463654 2.909702 5.033106 16 C 1.731130 4.206511 7.104326 2.955823 4.301275 17 C 1.711847 6.243685 9.474177 4.990565 5.951925 18 C 2.538372 6.275122 8.760429 4.097132 5.467307 19 C 8.171536 11.458341 12.307610 7.973749 9.425943 20 C 3.975418 7.546990 9.488121 4.770625 6.242809 21 C 4.688142 8.632127 10.857347 6.107845 7.267412 22 C 6.059573 9.846671 11.669051 6.984541 8.201458 23 C 6.748997 10.107716 11.256084 6.766582 8.246192 24 C 6.283996 9.205354 9.943799 5.591598 7.362050 25 C 4.971912 7.896386 8.987920 4.458365 6.311236 26 C 5.204205 2.363694 3.615463 2.349700 2.869731 27 C 6.352236 3.613441 2.343382 2.640545 3.661739 28 C 7.503112 4.066477 1.344111 4.021673 4.602895 29 C 7.741097 3.611712 2.347469 4.931022 4.929336 30 C 6.834068 2.344119 3.602760 4.781272 4.367993 31 C 5.531433 1.355745 4.055088 3.669419 3.334514 32 H 8.284256 6.171230 6.162946 4.913772 3.115271 33 H 6.208567 2.657362 5.895595 4.683299 2.125866 34 H 4.138297 4.753230 5.717137 0.972631 3.451875 35 H 2.844976 2.359892 6.090174 3.348693 4.011222 36 H 2.442323 7.132990 10.547716 6.047581 6.851560 37 H 4.410409 8.649693 11.382980 6.625031 7.512744 38 H 6.752954 10.705172 12.721581 8.011348 9.059712 39 H 7.106797 9.642308 9.786831 5.758038 7.679748 40 H 4.915242 7.283047 7.966356 3.581161 5.776393 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765043 4.498112 2.587686 5.970730 5.889133 43 H 7.270202 2.557605 4.499306 5.745327 5.020143 44 H 3.696796 2.323873 6.411461 3.345485 2.051426 45 H 3.625124 3.890308 6.706605 2.569110 2.057796 46 H 4.223708 4.805385 5.409536 2.567568 5.213887 47 H 3.538255 4.576922 6.401255 3.903425 5.931436 48 H 4.648440 3.724796 4.678700 3.272049 5.180194 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850555 6.688254 0.000000 9 N 9.807405 12.012472 7.606790 0.000000 10 C 1.318938 1.355924 6.152427 10.863499 0.000000 11 C 2.201354 1.318696 5.760588 11.720460 2.082982 12 C 2.440383 3.587346 3.289154 9.909895 3.468117 13 C 3.198072 4.419782 2.953777 9.960417 4.223935 14 C 4.643480 5.818234 2.463231 10.008118 5.715029 15 C 5.690860 6.889074 3.133063 10.287470 6.726610 16 C 4.972025 6.463539 1.301552 8.865629 6.189319 17 C 6.464035 8.097586 2.300816 7.744369 7.716451 18 C 5.741390 7.617622 1.376351 6.843714 7.045620 19 C 8.882915 11.095930 6.465034 1.159422 9.993395 20 C 6.221089 8.289312 2.455748 5.377766 7.516412 21 C 7.229927 9.255098 3.729633 4.819518 8.483119 22 C 7.972683 10.080327 4.867822 3.501363 9.181845 23 C 7.831311 10.037005 5.070820 2.586418 9.012315 24 C 6.911194 9.155775 4.228667 3.501534 8.108910 25 C 6.047565 8.245469 2.849233 4.820586 7.316574 26 C 3.620627 4.165661 4.409835 11.310033 4.258066 27 C 3.999998 4.543622 5.167240 11.523936 4.469542 28 C 4.962128 4.962521 6.509938 12.848233 5.123857 29 C 5.549417 5.068084 7.178518 13.908214 5.571886 30 C 5.279135 4.722373 6.658332 13.739680 5.397732 31 C 4.365605 4.258223 5.336280 12.502771 4.761105 32 H 2.094546 2.144705 6.883435 10.892623 1.077444 33 H 3.224353 2.147026 6.088845 12.467509 3.140560 34 H 3.498015 5.418130 1.960799 8.143182 4.745427 35 H 5.063218 5.866520 3.314885 10.914361 6.005700 36 H 7.351661 8.954628 3.340567 7.705719 8.582474 37 H 7.626005 9.512578 4.075953 5.620156 8.859125 38 H 8.842440 10.900131 5.825735 3.483232 10.019452 39 H 7.088638 9.347290 4.861777 3.484066 8.221056 40 H 5.504924 7.690618 2.492034 5.631934 6.768313 41 H 3.954027 4.919504 4.919191 10.748872 4.542400 42 H 6.460751 5.753884 8.246990 14.916047 6.337611 43 H 6.034405 5.190933 7.413505 14.629543 6.056120 44 H 3.283844 3.899634 3.763562 10.633521 4.107116 45 H 2.618760 4.195401 2.695794 8.930707 3.814723 46 H 5.622632 7.074988 2.924585 9.531949 6.711241 47 H 6.651822 7.841353 3.442860 10.486500 7.718122 48 H 5.879539 6.795513 4.132777 11.228142 6.760830 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892120 2.503785 1.499654 2.477765 17 C 7.054117 4.644541 4.772179 3.903882 4.682895 18 C 6.703043 4.263533 4.238303 3.656495 4.325983 19 C 10.730317 8.835798 8.880958 8.881368 9.192136 20 C 7.544455 5.242671 5.249702 4.912691 5.438175 21 C 8.531553 6.310139 6.508853 6.131032 6.725069 22 C 9.485620 7.381226 7.567788 7.321303 7.829383 23 C 9.563984 7.548522 7.584859 7.508281 7.869337 24 C 8.698204 6.686539 6.541143 6.558202 6.809136 25 C 7.652407 5.486381 5.286957 5.200040 5.508937 26 C 3.289897 2.527690 1.516852 2.516200 3.004242 27 C 4.023280 3.635920 2.525856 3.555030 3.567910 28 C 4.603742 4.771058 3.793516 4.696175 4.572023 29 C 4.615160 5.106177 4.334281 5.072601 5.081100 30 C 3.981995 4.383984 3.832053 4.406838 4.702395 31 C 3.266113 3.081878 2.546893 3.134104 3.707944 32 H 3.123195 4.454180 5.118825 6.635759 7.563462 33 H 1.077242 2.824330 3.702741 4.709142 5.898403 34 H 4.705314 2.636688 1.919508 2.479207 3.009013 35 H 4.634236 2.753525 2.157469 1.089601 2.153844 36 H 7.918675 5.584720 5.821917 4.936883 5.688575 37 H 8.707974 6.489842 6.815581 6.306849 7.009023 38 H 10.312027 8.254079 8.534789 8.253636 8.805212 39 H 9.001463 7.130641 6.869670 7.025294 7.144964 40 H 7.109776 4.979517 4.552074 4.566373 4.737744 41 H 4.532059 3.894882 2.722456 3.780314 3.654165 42 H 5.438544 6.153181 5.413634 6.115880 6.037341 43 H 4.437164 5.042141 4.676266 5.095443 5.453630 44 H 2.639062 1.086283 2.183297 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213217 46 H 6.183948 4.175126 2.772161 2.157894 1.088367 47 H 6.752514 4.686126 3.498494 2.163429 1.088348 48 H 5.818482 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257942 6.734673 27 C 4.828073 7.187824 6.530112 10.533957 7.362848 28 C 6.071543 8.466845 7.874735 11.876806 8.739052 29 C 6.522949 8.911685 8.507786 12.898496 9.517754 30 C 5.829227 8.135196 7.910535 12.682025 9.047036 31 C 4.500166 6.782136 6.560224 11.426203 7.714651 32 H 7.059459 8.501937 7.733299 10.105418 8.039392 33 H 5.474012 7.182303 7.017425 11.440146 8.010592 34 H 2.469949 4.213734 3.203082 7.088033 3.802410 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756369 4.032718 2.677066 4.580232 2.144418 41 H 4.847869 7.102474 6.268464 9.800992 6.920229 42 H 7.580138 9.971447 9.579791 13.920798 10.586204 43 H 6.474692 8.684829 8.601671 13.554857 9.808984 44 H 3.044551 4.662511 4.599545 9.535208 5.743941 45 H 2.631902 3.929981 3.455314 7.854196 4.314586 46 H 2.745155 4.782293 4.140399 8.473125 5.014347 47 H 2.699077 4.526462 4.395808 9.382359 5.560920 48 H 3.427887 5.713591 5.374944 10.150541 6.475032 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053782 8.999348 7.884727 6.674156 27 C 8.706515 9.618795 9.369062 8.138629 7.046380 28 C 10.083505 11.000274 10.732592 9.483813 8.412467 29 C 10.820363 11.833878 11.693966 10.504736 9.356100 30 C 10.279675 11.387049 11.407480 10.316219 9.085434 31 C 8.923705 10.050473 10.126335 9.084720 7.825780 32 H 8.967065 9.530763 9.244703 8.346243 7.705365 33 H 8.978108 10.028421 10.214517 9.380128 8.252384 34 H 5.149011 6.027423 5.843902 4.703083 3.517488 35 H 6.802508 8.064228 8.377822 7.511467 6.139642 36 H 2.909786 4.235109 5.267327 5.289122 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286222 9.086849 8.704996 7.418144 6.423313 42 H 11.894918 12.899771 12.734089 11.525451 10.396535 43 H 10.990614 12.148198 12.253385 11.212079 9.951460 44 H 6.708038 7.877717 8.206493 7.445255 6.197435 45 H 5.310720 6.356144 6.568057 5.796461 4.630711 46 H 6.362614 7.338385 7.212627 6.061813 4.842101 47 H 6.749162 7.894676 8.044862 7.085377 5.784788 48 H 7.780644 8.868293 8.852749 7.736778 6.467233 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138016 5.136981 5.711881 6.258396 6.254014 33 H 3.394624 4.308568 4.738318 4.449546 3.558703 34 H 3.181729 3.591589 4.973239 5.855000 5.614895 35 H 2.709738 3.938253 4.876729 4.949922 4.039020 36 H 7.234984 8.256508 9.528799 9.938567 9.113649 37 H 8.326344 9.154238 10.513607 11.135867 10.472989 38 H 10.034455 10.646296 12.028687 12.830235 12.335269 39 H 8.100611 8.172247 9.469104 10.584155 10.535685 40 H 5.845240 6.097177 7.445383 8.444294 8.269837 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899036 4.197839 5.176413 5.237205 4.263610 45 H 3.443739 4.433329 5.668827 6.124739 5.451742 46 H 3.360046 3.611670 4.716550 5.485223 5.324341 47 H 3.995925 4.610999 5.522546 5.912969 5.448130 48 H 2.664143 3.038843 3.795241 4.214885 3.949858 31 32 33 34 35 31 C 0.000000 32 H 5.716702 0.000000 33 H 2.932541 4.152789 0.000000 34 H 4.416178 5.389063 5.246801 0.000000 35 H 2.804369 7.004373 4.399137 3.488492 0.000000 36 H 7.763776 9.349423 8.016262 5.250124 5.199813 37 H 9.098924 9.416164 9.050789 5.696623 6.828911 38 H 10.984141 10.352317 10.832836 7.057468 8.936648 39 H 9.376957 8.350196 9.752551 4.963610 8.038002 40 H 7.066940 7.169697 7.724415 2.690499 5.584988 41 H 3.358331 5.064343 5.007926 3.154419 4.414021 42 H 3.376739 6.941874 5.223325 6.904352 5.947249 43 H 2.129389 6.932658 3.785534 6.532424 4.530593 44 H 2.972103 5.153432 2.541027 3.533781 2.451125 45 H 4.130978 4.682550 3.704984 2.395648 3.255622 46 H 4.353296 7.438525 6.392385 2.552610 3.054035 47 H 4.500946 8.579553 6.691701 3.836886 2.508506 48 H 3.199562 7.594904 5.775299 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686112 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175729 8.844707 10.138047 7.347797 5.422105 42 H 10.993773 12.213867 13.900902 11.566153 9.465810 43 H 9.610530 11.099375 13.062745 11.485292 9.182106 44 H 5.522500 6.719709 8.685216 7.982746 5.776830 45 H 4.826574 5.503567 7.206807 6.318119 4.271884 46 H 5.799914 6.801976 8.358396 6.287469 3.971036 47 H 5.429640 6.936458 8.818265 7.500079 5.133465 48 H 6.718183 8.072324 9.856949 7.990584 5.625227 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246669 4.715722 0.000000 45 H 4.478369 7.181622 6.118492 1.767061 0.000000 46 H 3.371375 6.436878 6.187925 4.651677 4.332074 47 H 4.720076 6.816398 6.074736 4.766617 4.906492 48 H 3.315711 5.103965 4.705258 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389043 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633242625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234717755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000023 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3008 1520. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000137 0.000005767 0.000002287 2 9 0.000002928 0.000004321 0.000002047 3 9 -0.000002826 -0.000002483 -0.000001272 4 8 -0.000001066 -0.000001406 -0.000000721 5 7 0.000004581 -0.000001540 0.000000120 6 7 0.000004520 -0.000003627 -0.000000851 7 7 0.000007782 -0.000003139 -0.000000404 8 7 -0.000001406 0.000001301 0.000000308 9 7 -0.000003628 -0.000007575 -0.000003328 10 6 0.000006316 -0.000004601 -0.000001188 11 6 0.000006629 -0.000001038 0.000000499 12 6 0.000003226 0.000000674 0.000000615 13 6 0.000000168 0.000000855 0.000000394 14 6 -0.000001128 0.000003161 0.000001052 15 6 -0.000004094 0.000003416 0.000000802 16 6 -0.000000915 0.000003296 0.000001126 17 6 -0.000000221 0.000004153 0.000001617 18 6 -0.000001169 0.000001714 0.000000546 19 6 -0.000003298 -0.000005884 -0.000002758 20 6 -0.000001634 -0.000000235 -0.000000316 21 6 -0.000000843 -0.000000004 -0.000000090 22 6 -0.000001352 -0.000001896 -0.000000866 23 6 -0.000002697 -0.000004027 -0.000001833 24 6 -0.000003467 -0.000004266 -0.000002053 25 6 -0.000002992 -0.000002366 -0.000001272 26 6 0.000000086 0.000000822 0.000000382 27 6 -0.000001345 -0.000000864 -0.000000483 28 6 -0.000001407 -0.000000724 -0.000000594 29 6 -0.000000093 0.000000976 0.000000443 30 6 0.000001370 0.000002733 0.000001253 31 6 0.000001515 0.000002593 0.000001166 32 1 0.000006637 -0.000006814 -0.000001836 33 1 0.000006910 0.000000911 0.000001142 34 1 -0.000001378 -0.000001197 -0.000000639 35 1 -0.000000098 0.000004819 0.000001858 36 1 0.000000140 0.000004932 0.000001913 37 1 0.000000180 0.000001626 0.000000643 38 1 -0.000000765 -0.000001689 -0.000000780 39 1 -0.000004493 -0.000005923 -0.000002828 40 1 -0.000003569 -0.000002554 -0.000001428 41 1 -0.000002307 -0.000002348 -0.000001145 42 1 -0.000000212 0.000001024 0.000000390 43 1 0.000002436 0.000004193 0.000001909 44 1 0.000004214 0.000002404 0.000001448 45 1 0.000003166 0.000000062 0.000000386 46 1 -0.000005140 0.000001788 0.000000080 47 1 -0.000005085 0.000005120 0.000001388 48 1 -0.000004314 0.000003539 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007782 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000046 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= -4.18D-11 DEPred=-1.65D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.05235738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.932491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902624 8.103305 6.707143 2 9 0 -1.697557 11.031062 3.033304 3 9 0 2.321383 9.169071 -0.073988 4 8 0 1.177220 8.315223 4.492737 5 7 0 1.079576 11.286800 4.980645 6 7 0 2.365577 11.070348 5.324606 7 7 0 2.158129 13.025401 4.211688 8 7 0 -0.480595 7.326326 6.511786 9 7 0 3.577259 4.015119 12.028392 10 6 0 2.968203 12.140254 4.843214 11 6 0 0.976823 12.448666 4.315864 12 6 0 0.046913 10.313866 5.240959 13 6 0 0.063458 9.133618 4.239666 14 6 0 -1.258227 8.319405 4.395992 15 6 0 -1.262748 7.089751 3.487174 16 6 0 -1.428023 7.895501 5.824431 17 6 0 -2.170544 7.374883 8.072384 18 6 0 -0.877245 7.027821 7.795493 19 6 0 2.820837 4.525201 11.312919 20 6 0 0.069068 6.385242 8.712451 21 6 0 -0.209539 6.270307 10.078508 22 6 0 0.686237 5.659428 10.933960 23 6 0 1.889849 5.153181 10.432453 24 6 0 2.181542 5.265131 9.070322 25 6 0 1.275832 5.875754 8.223196 26 6 0 0.192921 9.629568 2.812041 27 6 0 1.221439 9.171286 1.995204 28 6 0 1.317944 9.627568 0.693817 29 6 0 0.424517 10.533170 0.153484 30 6 0 -0.603802 11.000347 0.960227 31 6 0 -0.697590 10.542466 2.259105 32 1 0 4.028967 12.289562 4.958859 33 1 0 0.036860 12.824711 3.947748 34 1 0 0.991239 7.853630 5.328413 35 1 0 -2.085159 8.975307 4.125427 36 1 0 -2.727356 7.232297 8.982131 37 1 0 -1.127887 6.671756 10.482420 38 1 0 0.464229 5.577265 11.987849 39 1 0 3.110958 4.872866 8.683913 40 1 0 1.495131 5.957187 7.169195 41 1 0 1.937586 8.464208 2.381898 42 1 0 0.535073 10.864553 -0.868061 43 1 0 -1.328210 11.713661 0.596301 44 1 0 -0.907553 10.831577 5.209645 45 1 0 0.199239 9.921167 6.243409 46 1 0 -0.412445 6.452174 3.721744 47 1 0 -2.178373 6.518444 3.627683 48 1 0 -1.197888 7.387579 2.442203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646895 4.215456 4.784678 0.000000 5 N 5.382690 3.401471 5.619268 3.012948 0.000000 6 N 6.202314 4.664832 5.723777 3.113665 1.348688 7 N 7.487693 4.498032 5.767577 4.819434 2.185705 8 N 2.551095 5.225504 7.390480 2.793354 4.523701 9 N 9.328335 12.568164 13.213934 9.002065 10.430077 10 C 7.364632 5.125954 5.781451 4.238079 2.077062 11 C 6.296863 3.287380 5.642197 4.142075 1.342544 12 C 3.966868 2.903667 5.893422 2.414954 1.442483 13 C 3.993449 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752957 3.991113 5.463647 2.909706 5.033106 16 C 1.731130 4.206516 7.104321 2.955820 4.301271 17 C 1.711847 6.243691 9.474170 4.990555 5.951909 18 C 2.538372 6.275133 8.760417 4.097125 5.467305 19 C 8.171536 11.458365 12.307584 7.973746 9.425969 20 C 3.975418 7.547006 9.488105 4.770620 6.242817 21 C 4.688144 8.632142 10.857328 6.107833 7.267408 22 C 6.059574 9.846689 11.669028 6.984531 8.201463 23 C 6.748997 10.107738 11.256060 6.766578 8.246213 24 C 6.283994 9.205376 9.943777 5.591602 7.362084 25 C 4.971910 7.896405 8.987902 4.458370 6.311265 26 C 5.204200 2.363694 3.615463 2.349699 2.869742 27 C 6.352232 3.613441 2.343382 2.640544 3.661745 28 C 7.503110 4.066477 1.344111 4.021672 4.602908 29 C 7.741096 3.611711 2.347469 4.931021 4.929356 30 C 6.834068 2.344118 3.602760 4.781272 4.368017 31 C 5.531430 1.355745 4.055088 3.669419 3.334536 32 H 8.284214 6.171277 6.163024 4.913766 3.115271 33 H 6.208583 2.657364 5.895516 4.683259 2.125865 34 H 4.138285 4.753232 5.717132 0.972631 3.451869 35 H 2.844978 2.359893 6.090176 3.348693 4.011227 36 H 2.442323 7.132997 10.547709 6.047570 6.851541 37 H 4.410412 8.649705 11.382961 6.625014 7.512726 38 H 6.752957 10.705190 12.721557 8.011334 9.059710 39 H 7.106794 9.642332 9.786809 5.758048 7.679795 40 H 4.915238 7.283066 7.966342 3.581177 5.776436 41 H 6.501202 4.497481 2.583701 2.248554 3.931500 42 H 8.765043 4.498112 2.587686 5.970728 5.889154 43 H 7.270202 2.557605 4.499306 5.745326 5.020170 44 H 3.696793 2.323867 6.411453 3.345486 2.051427 45 H 3.625083 3.890305 6.706612 2.569116 2.057795 46 H 4.223722 4.805379 5.409522 2.567571 5.213882 47 H 3.538276 4.576919 6.401249 3.903426 5.931437 48 H 4.648452 3.724786 4.678696 3.272056 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850545 6.688255 0.000000 9 N 9.807405 12.012493 7.606788 0.000000 10 C 1.318938 1.355924 6.152418 10.863497 0.000000 11 C 2.201353 1.318697 5.760598 11.720498 2.082982 12 C 2.440382 3.587347 3.289172 9.909935 3.468117 13 C 3.198088 4.419774 2.953781 9.960426 4.223941 14 C 4.643487 5.818235 2.463229 10.008113 5.715034 15 C 5.690875 6.889068 3.133051 10.287441 6.726617 16 C 4.972010 6.463536 1.301552 8.865628 6.189308 17 C 6.463988 8.097576 2.300816 7.744370 7.716413 18 C 5.741359 7.617619 1.376351 6.843714 7.045595 19 C 8.882911 11.095948 6.465032 1.159422 9.993389 20 C 6.221066 8.289315 2.455748 5.377765 7.516392 21 C 7.229882 9.255092 3.729632 4.819519 8.483079 22 C 7.972647 10.080326 4.867821 3.501363 9.181812 23 C 7.831302 10.037019 5.070819 2.586418 9.012305 24 C 6.911209 9.155800 4.228665 3.501533 8.108921 25 C 6.047576 8.245490 2.849232 4.820586 7.316582 26 C 3.620672 4.165661 4.409836 11.310035 4.258098 27 C 4.000051 4.543610 5.167234 11.523923 4.469577 28 C 4.962192 4.962518 6.509932 12.848217 5.123909 29 C 5.549485 5.068101 7.178515 13.908207 5.571951 30 C 5.279196 4.722404 6.658334 13.739686 5.397796 31 C 4.365655 4.258248 5.336284 12.502782 4.761154 32 H 2.094545 2.144705 6.883418 10.892600 1.077444 33 H 3.224353 2.147027 6.088865 12.467564 3.140560 34 H 3.498013 5.418110 1.960795 8.143181 4.745414 35 H 5.063228 5.866532 3.314886 10.914363 6.005713 36 H 7.351605 8.954616 3.340567 7.705720 8.582429 37 H 7.625939 9.512560 4.075952 5.620156 8.859068 38 H 8.842392 10.900124 5.825734 3.483232 10.019408 39 H 7.088676 9.347326 4.861775 3.484065 8.221088 40 H 5.504962 7.690648 2.492032 5.631934 6.768342 41 H 3.954070 4.919476 4.919181 10.748850 4.542418 42 H 6.460822 5.753905 8.246985 14.916037 6.337681 43 H 6.034466 5.190976 7.413509 14.629555 6.056188 44 H 3.283840 3.899640 3.763595 10.633577 4.107116 45 H 2.618747 4.195403 2.695811 8.930759 3.814716 46 H 5.622642 7.074970 2.924571 9.531914 6.711240 47 H 6.651831 7.841351 3.442843 10.486460 7.718129 48 H 5.879568 6.795510 4.132767 11.228114 6.760850 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439416 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866888 3.896907 2.549992 1.529058 0.000000 16 C 5.365665 2.892121 2.503783 1.499654 2.477765 17 C 7.054121 4.644535 4.772174 3.903883 4.682899 18 C 6.703055 4.263544 4.238303 3.656494 4.325976 19 C 10.730352 8.835836 8.880966 8.881364 9.192109 20 C 7.544474 5.242693 5.249705 4.912689 5.438160 21 C 8.531567 6.310152 6.508852 6.131031 6.725060 22 C 9.485641 7.381246 7.567789 7.321301 7.829368 23 C 9.564015 7.548556 7.584866 7.508277 7.869313 24 C 8.698241 6.686583 6.541155 6.558198 6.809105 25 C 7.652439 5.486421 5.286969 5.200036 5.508910 26 C 3.289878 2.527691 1.516852 2.516199 3.004238 27 C 4.023247 3.635921 2.525855 3.555028 3.567905 28 C 4.603713 4.771060 3.793516 4.696173 4.572016 29 C 4.615147 5.106181 4.334281 5.072599 5.081091 30 C 3.981997 4.383988 3.832053 4.406836 4.702386 31 C 3.266116 3.081881 2.546893 3.134103 3.707937 32 H 3.123194 4.454179 5.118836 6.635766 7.563474 33 H 1.077242 2.824330 3.702714 4.709135 5.898379 34 H 4.705296 2.636695 1.919509 2.479204 3.009008 35 H 4.634244 2.753522 2.157468 1.089601 2.153845 36 H 7.918680 5.584712 5.821911 4.936883 5.688581 37 H 8.707979 6.489841 6.815574 6.306849 7.009021 38 H 10.312044 8.254094 8.534788 8.253634 8.805200 39 H 9.001507 7.130693 6.869687 7.025288 7.144927 40 H 7.109813 4.979566 4.552092 4.566367 4.737709 41 H 4.532019 3.894882 2.722456 3.780313 3.654163 42 H 5.438532 6.153184 5.413634 6.115878 6.037331 43 H 4.437179 5.042145 4.676266 5.095441 5.453620 44 H 2.639070 1.086283 2.183298 2.663835 4.134529 45 H 3.272356 1.087347 2.157234 2.846542 4.213212 46 H 6.183927 4.175126 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818468 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218343 0.000000 21 C 4.714142 3.014990 2.496361 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828069 7.187818 6.530105 10.533944 7.362839 28 C 6.071539 8.466840 7.874728 11.876790 8.739042 29 C 6.522947 8.911683 8.507783 12.898489 9.517750 30 C 5.829227 8.135198 7.910537 12.682030 9.047039 31 C 4.500167 6.782137 6.560228 11.426213 7.714657 32 H 7.059443 8.501885 7.733262 10.105392 8.039356 33 H 5.474023 7.182331 7.017454 11.440198 8.010629 34 H 2.469942 4.213722 3.203074 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718418 2.721981 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847864 7.102464 6.268453 9.800971 6.920214 42 H 7.580136 9.971445 9.579788 13.920789 10.586198 43 H 6.474693 8.684833 8.601676 13.554868 9.808991 44 H 3.044568 4.662526 4.599575 9.535262 5.743982 45 H 2.631891 3.929960 3.455320 7.854244 4.314612 46 H 2.745156 4.782297 4.140391 8.473091 5.014328 47 H 2.699076 4.526468 4.395798 9.382322 5.560899 48 H 3.427887 5.713594 5.374938 10.150515 6.475018 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999349 7.884732 6.674160 27 C 8.706502 9.618781 9.369051 8.138620 7.046373 28 C 10.083493 11.000260 10.732579 9.483802 8.412457 29 C 10.820357 11.833872 11.693960 10.504731 9.356095 30 C 10.279678 11.387053 11.407485 10.316224 9.085439 31 C 8.923710 10.050480 10.126344 9.084731 7.825789 32 H 8.967004 9.530706 9.244674 8.346241 7.705361 33 H 8.978148 10.028466 10.214565 9.380175 8.252425 34 H 5.148999 6.027414 5.843899 4.703088 3.517493 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286202 9.086827 8.704976 7.418128 6.423299 42 H 11.894912 12.899763 12.734081 11.525444 10.396528 43 H 10.990622 12.148207 12.253395 11.212088 9.951468 44 H 6.708072 7.877758 8.206544 7.445311 6.197487 45 H 5.310731 6.356167 6.568100 5.796519 4.630764 46 H 6.362601 7.338365 7.212597 6.061776 4.842066 47 H 6.749150 7.894655 8.044829 7.085334 5.784749 48 H 7.780635 8.868279 8.852726 7.736749 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138059 5.137034 5.711956 6.258484 6.254094 33 H 3.394573 4.308499 4.738244 4.449481 3.558656 34 H 3.181728 3.591586 4.973235 5.854998 5.614893 35 H 2.709740 3.938254 4.876730 4.949923 4.039022 36 H 7.234980 8.256501 9.528794 9.938565 9.113651 37 H 8.326338 9.154224 10.513594 11.135861 10.472990 38 H 10.034451 10.646281 12.028672 12.830229 12.335273 39 H 8.100619 8.172241 9.469093 10.584150 10.535691 40 H 5.845248 6.097174 7.445376 8.444291 8.269841 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197833 5.176406 5.237197 4.263602 45 H 3.443742 4.433335 5.668833 6.124744 5.451744 46 H 3.360038 3.611660 4.716537 5.485209 5.324328 47 H 3.995922 4.610995 5.522540 5.912962 5.448123 48 H 2.664140 3.038842 3.795236 4.214875 3.949846 31 32 33 34 35 31 C 0.000000 32 H 5.716761 0.000000 33 H 2.932503 4.152789 0.000000 34 H 4.416178 5.389050 5.246782 0.000000 35 H 2.804370 7.004387 4.399141 3.488489 0.000000 36 H 7.763778 9.349361 8.016296 5.250111 5.199815 37 H 9.098926 9.416083 9.050825 5.696606 6.828915 38 H 10.984147 10.352245 10.832882 7.057455 8.936652 39 H 9.376969 8.350218 9.752599 4.963622 8.038001 40 H 7.066951 7.169720 7.724452 2.690518 5.584985 41 H 3.358331 5.064379 5.007857 3.154414 4.414022 42 H 3.376739 6.941970 5.223260 6.904349 5.947250 43 H 2.129389 6.932743 3.785504 6.532424 4.530594 44 H 2.972096 5.153431 2.541040 3.533792 2.451127 45 H 4.130979 4.682540 3.704996 2.395661 3.255607 46 H 4.353287 7.438528 6.392353 2.552605 3.054035 47 H 4.500941 8.579563 6.691688 3.836879 2.508508 48 H 3.199552 7.594933 5.775263 3.652353 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175718 8.844686 10.138023 7.347784 5.422097 42 H 10.993772 12.213861 13.900894 11.566145 9.465804 43 H 9.610535 11.099382 13.062754 11.485302 9.182112 44 H 5.522513 6.719733 8.685253 7.982807 5.776886 45 H 4.826550 5.503558 7.206823 6.318189 4.271950 46 H 5.799920 6.801971 8.358380 6.287424 3.970992 47 H 5.429648 6.936457 8.818250 7.500027 5.133415 48 H 6.718188 8.072322 9.856938 7.990549 5.625196 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478376 7.181627 6.118493 1.767061 0.000000 46 H 3.371367 6.436862 6.187913 4.651682 4.332074 47 H 4.720074 6.816390 6.074729 4.766623 4.906484 48 H 3.315715 5.103954 4.705244 4.427658 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628111518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6229586767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000026 0.000012 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1011. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3088 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1011. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000101 0.000005792 0.000002223 2 9 0.000002929 0.000004365 0.000002018 3 9 -0.000002794 -0.000002489 -0.000001329 4 8 -0.000001125 -0.000001312 -0.000000587 5 7 0.000005081 -0.000001008 0.000000016 6 7 0.000004835 -0.000003926 -0.000000965 7 7 0.000007213 -0.000003132 -0.000000236 8 7 -0.000001552 0.000001280 0.000000346 9 7 -0.000003703 -0.000007478 -0.000003385 10 6 0.000006319 -0.000005003 -0.000001020 11 6 0.000006388 -0.000000835 0.000000307 12 6 0.000003147 0.000000484 0.000000597 13 6 0.000000356 0.000000697 0.000000265 14 6 -0.000001185 0.000003275 0.000001177 15 6 -0.000004137 0.000003441 0.000000885 16 6 -0.000000909 0.000003131 0.000001153 17 6 -0.000000286 0.000004055 0.000001504 18 6 -0.000001032 0.000001784 0.000000549 19 6 -0.000003172 -0.000006018 -0.000002639 20 6 -0.000001645 -0.000000216 -0.000000247 21 6 -0.000000882 -0.000000015 -0.000000120 22 6 -0.000001410 -0.000001856 -0.000000925 23 6 -0.000002688 -0.000004007 -0.000001921 24 6 -0.000003486 -0.000004250 -0.000002072 25 6 -0.000002893 -0.000002388 -0.000001272 26 6 0.000000211 0.000000890 0.000000311 27 6 -0.000001258 -0.000000915 -0.000000520 28 6 -0.000001385 -0.000000840 -0.000000330 29 6 -0.000000094 0.000001051 0.000000315 30 6 0.000001364 0.000002781 0.000001208 31 6 0.000001386 0.000002696 0.000001233 32 1 0.000006731 -0.000006784 -0.000001855 33 1 0.000006991 0.000000872 0.000001208 34 1 -0.000001318 -0.000001201 -0.000000612 35 1 -0.000000153 0.000004829 0.000001857 36 1 0.000000144 0.000004959 0.000001962 37 1 0.000000184 0.000001614 0.000000658 38 1 -0.000000782 -0.000001698 -0.000000718 39 1 -0.000004487 -0.000005897 -0.000002829 40 1 -0.000003552 -0.000002548 -0.000001398 41 1 -0.000002390 -0.000002277 -0.000001212 42 1 -0.000000219 0.000001041 0.000000359 43 1 0.000002437 0.000004192 0.000001925 44 1 0.000004051 0.000002352 0.000001379 45 1 0.000003204 0.000000099 0.000000434 46 1 -0.000005136 0.000001781 0.000000083 47 1 -0.000005079 0.000005097 0.000001368 48 1 -0.000004319 0.000003537 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007478 RMS 0.000002833 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 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= 9.69D-11 DEPred=-1.93D-11 R=-5.01D+00 Trust test=-5.01D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.88769809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A14 2.21678 0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A18 1.93280 0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A35 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 -0.00000 0.00000 -0.00000 -0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14625 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 -0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 0.00000 0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A77 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 -0.00001 -0.00001 1.24438 D6 -0.85038 0.00000 0.00000 -0.00001 -0.00001 -0.85039 D7 -2.93369 -0.00000 0.00000 -0.00002 -0.00002 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 0.00000 -0.00000 -0.00000 0.02860 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 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=-2.320259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103273 6.707126 2 9 0 -1.697536 11.031076 3.033333 3 9 0 2.321367 9.169082 -0.074005 4 8 0 1.177219 8.315189 4.492717 5 7 0 1.079594 11.286777 4.980639 6 7 0 2.365610 11.070308 5.324531 7 7 0 2.158116 13.025404 4.211697 8 7 0 -0.480597 7.326321 6.511783 9 7 0 3.577261 4.015175 12.028426 10 6 0 2.968217 12.140231 4.843151 11 6 0 0.976813 12.448668 4.315906 12 6 0 0.046939 10.313837 5.240966 13 6 0 0.063465 9.133599 4.239661 14 6 0 -1.258228 8.319399 4.395987 15 6 0 -1.262765 7.089751 3.487161 16 6 0 -1.428026 7.895488 5.824424 17 6 0 -2.170557 7.374854 8.072369 18 6 0 -0.877252 7.027808 7.795487 19 6 0 2.820837 4.525243 11.312945 20 6 0 0.069062 6.385241 8.712452 21 6 0 -0.209559 6.270293 10.078505 22 6 0 0.686218 5.659428 10.933966 23 6 0 1.889847 5.153208 10.432471 24 6 0 2.181554 5.265170 9.070344 25 6 0 1.275842 5.875779 8.223210 26 6 0 0.192925 9.629564 2.812041 27 6 0 1.221434 9.171282 1.995193 28 6 0 1.317937 9.627581 0.693812 29 6 0 0.424517 10.533199 0.153495 30 6 0 -0.603792 11.000378 0.960250 31 6 0 -0.697578 10.542480 2.259123 32 1 0 4.028987 12.289531 4.958752 33 1 0 0.036834 12.824730 3.947847 34 1 0 0.991242 7.853600 5.328396 35 1 0 -2.085155 8.975311 4.125428 36 1 0 -2.727374 7.232262 8.982113 37 1 0 -1.127921 6.671721 10.482408 38 1 0 0.464198 5.577256 11.987851 39 1 0 3.110984 4.872926 8.683944 40 1 0 1.495154 5.957222 7.169213 41 1 0 1.937575 8.464191 2.381874 42 1 0 0.535072 10.864595 -0.868046 43 1 0 -1.328193 11.713705 0.596338 44 1 0 -0.907529 10.831548 5.209675 45 1 0 0.199285 9.921130 6.243410 46 1 0 -0.412470 6.452162 3.721727 47 1 0 -2.178396 6.518454 3.627667 48 1 0 -1.197901 7.387585 2.442192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849851 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646905 4.215455 4.784680 0.000000 5 N 5.382714 3.401445 5.619258 3.012962 0.000000 6 N 6.202360 4.664792 5.723706 3.113659 1.348688 7 N 7.487706 4.497992 5.767591 4.819466 2.185704 8 N 2.551095 5.225492 7.390492 2.793356 4.523695 9 N 9.328335 12.568137 13.213965 9.002068 10.430046 10 C 7.364668 5.125907 5.781398 4.238092 2.077062 11 C 6.296865 3.287355 5.642236 4.142110 1.342544 12 C 3.966889 2.903664 5.893420 2.414955 1.442483 13 C 3.993459 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437371 3.822638 15 C 3.752943 3.991119 5.463655 2.909702 5.033106 16 C 1.731130 4.206511 7.104326 2.955823 4.301276 17 C 1.711847 6.243684 9.474178 4.990565 5.951926 18 C 2.538372 6.275120 8.760430 4.097132 5.467307 19 C 8.171536 11.458339 12.307613 7.973749 9.425942 20 C 3.975418 7.546989 9.488123 4.770626 6.242808 21 C 4.688142 8.632125 10.857349 6.107845 7.267411 22 C 6.059573 9.846668 11.669053 6.984542 8.201457 23 C 6.748997 10.107714 11.256087 6.766582 8.246190 24 C 6.283996 9.205352 9.943802 5.591598 7.362048 25 C 4.971913 7.896384 8.987922 4.458365 6.311234 26 C 5.204205 2.363694 3.615463 2.349700 2.869730 27 C 6.352236 3.613441 2.343382 2.640545 3.661738 28 C 7.503112 4.066477 1.344111 4.021673 4.602893 29 C 7.741097 3.611712 2.347469 4.931023 4.929333 30 C 6.834068 2.344119 3.602760 4.781272 4.367990 31 C 5.531432 1.355745 4.055088 3.669419 3.334512 32 H 8.284259 6.171224 6.162938 4.913773 3.115271 33 H 6.208564 2.657362 5.895604 4.683303 2.125866 34 H 4.138298 4.753230 5.717138 0.972631 3.451876 35 H 2.844976 2.359892 6.090174 3.348693 4.011221 36 H 2.442323 7.132989 10.547717 6.047582 6.851561 37 H 4.410409 8.649691 11.382981 6.625032 7.512744 38 H 6.752954 10.705169 12.721583 8.011349 9.059711 39 H 7.106797 9.642306 9.786834 5.758038 7.679746 40 H 4.915243 7.283046 7.966359 3.581161 5.776392 41 H 6.501208 4.497481 2.583701 2.248556 3.931502 42 H 8.765043 4.498112 2.587686 5.970730 5.889131 43 H 7.270201 2.557605 4.499306 5.745327 5.020140 44 H 3.696795 2.323874 6.411462 3.345484 2.051426 45 H 3.625127 3.890308 6.706604 2.569110 2.057797 46 H 4.223707 4.805386 5.409538 2.567568 5.213887 47 H 3.538254 4.576922 6.401256 3.903424 5.931436 48 H 4.648440 3.724797 4.678700 3.272048 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850557 6.688254 0.000000 9 N 9.807406 12.012471 7.606790 0.000000 10 C 1.318938 1.355924 6.152429 10.863501 0.000000 11 C 2.201354 1.318696 5.760587 11.720457 2.082982 12 C 2.440383 3.587346 3.289153 9.909892 3.468117 13 C 3.198071 4.419783 2.953777 9.960417 4.223934 14 C 4.643479 5.818234 2.463231 10.008118 5.715029 15 C 5.690859 6.889075 3.133064 10.287472 6.726609 16 C 4.972027 6.463539 1.301551 8.865629 6.189321 17 C 6.464040 8.097587 2.300816 7.744369 7.716454 18 C 5.741393 7.617622 1.376351 6.843714 7.045622 19 C 8.882917 11.095929 6.465034 1.159422 9.993397 20 C 6.221092 8.289312 2.455748 5.377766 7.516415 21 C 7.229931 9.255098 3.729633 4.819518 8.483122 22 C 7.972687 10.080326 4.867822 3.501363 9.181848 23 C 7.831314 10.037005 5.070820 2.586418 9.012317 24 C 6.911195 9.155775 4.228667 3.501534 8.108912 25 C 6.047567 8.245470 2.849233 4.820586 7.316576 26 C 3.620623 4.165661 4.409835 11.310033 4.258063 27 C 3.999992 4.543624 5.167240 11.523938 4.469539 28 C 4.962121 4.962521 6.509939 12.848235 5.123851 29 C 5.549410 5.068081 7.178519 13.908215 5.571879 30 C 5.279128 4.722369 6.658332 13.739680 5.397725 31 C 4.365599 4.258221 5.336280 12.502770 4.761099 32 H 2.094546 2.144705 6.883437 10.892627 1.077444 33 H 3.224353 2.147026 6.088843 12.467504 3.140560 34 H 3.498016 5.418133 1.960800 8.143182 4.745429 35 H 5.063217 5.866518 3.314885 10.914361 6.005698 36 H 7.351665 8.954628 3.340567 7.705718 8.582477 37 H 7.626009 9.512578 4.075953 5.620156 8.859129 38 H 8.842444 10.900130 5.825735 3.483232 10.019455 39 H 7.088637 9.347291 4.861777 3.484066 8.221057 40 H 5.504925 7.690618 2.492034 5.631934 6.768314 41 H 3.954023 4.919507 4.919192 10.748874 4.542398 42 H 6.460743 5.753881 8.246990 14.916048 6.337603 43 H 6.034398 5.190927 7.413505 14.629542 6.056112 44 H 3.283845 3.899634 3.763558 10.633515 4.107116 45 H 2.618762 4.195401 2.695793 8.930703 3.814724 46 H 5.622632 7.074990 2.924586 9.531952 6.711242 47 H 6.651821 7.841353 3.442861 10.486504 7.718122 48 H 5.879536 6.795513 4.132777 11.228144 6.760828 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439433 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866901 3.896908 2.549992 1.529058 0.000000 16 C 5.365661 2.892120 2.503785 1.499654 2.477765 17 C 7.054115 4.644541 4.772179 3.903882 4.682895 18 C 6.703042 4.263532 4.238303 3.656495 4.325983 19 C 10.730314 8.835795 8.880957 8.881368 9.192138 20 C 7.544453 5.242669 5.249701 4.912691 5.438176 21 C 8.531550 6.310137 6.508853 6.131032 6.725070 22 C 9.485617 7.381223 7.567787 7.321303 7.829384 23 C 9.563981 7.548519 7.584859 7.508281 7.869339 24 C 8.698202 6.686536 6.541142 6.558203 6.809138 25 C 7.652406 5.486378 5.286957 5.200041 5.508939 26 C 3.289899 2.527690 1.516852 2.516200 3.004243 27 C 4.023283 3.635919 2.525856 3.555030 3.567910 28 C 4.603745 4.771058 3.793516 4.696175 4.572024 29 C 4.615162 5.106177 4.334281 5.072601 5.081101 30 C 3.981995 4.383984 3.832053 4.406838 4.702396 31 C 3.266113 3.081878 2.546893 3.134104 3.707945 32 H 3.123195 4.454180 5.118824 6.635759 7.563460 33 H 1.077242 2.824330 3.702744 4.709143 5.898405 34 H 4.705316 2.636687 1.919508 2.479207 3.009013 35 H 4.634235 2.753525 2.157469 1.089601 2.153844 36 H 7.918673 5.584720 5.821917 4.936883 5.688575 37 H 8.707971 6.489840 6.815580 6.306849 7.009023 38 H 10.312023 8.254076 8.534789 8.253636 8.805213 39 H 9.001461 7.130637 6.869669 7.025294 7.144966 40 H 7.109776 4.979514 4.552074 4.566374 4.737746 41 H 4.532064 3.894882 2.722456 3.780314 3.654165 42 H 5.438546 6.153181 5.413634 6.115880 6.037342 43 H 4.437163 5.042141 4.676266 5.095443 5.453631 44 H 2.639062 1.086283 2.183297 2.663826 4.134524 45 H 3.272349 1.087347 2.157234 2.846552 4.213218 46 H 6.183950 4.175126 2.772161 2.157894 1.088367 47 H 6.752515 4.686126 3.498494 2.163429 1.088348 48 H 5.818484 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964680 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191996 5.722687 10.257942 6.734673 27 C 4.828073 7.187825 6.530113 10.533958 7.362849 28 C 6.071543 8.466846 7.874736 11.876807 8.739053 29 C 6.522950 8.911685 8.507786 12.898497 9.517755 30 C 5.829227 8.135196 7.910535 12.682025 9.047035 31 C 4.500166 6.782135 6.560224 11.426202 7.714650 32 H 7.059461 8.501941 7.733303 10.105422 8.039397 33 H 5.474010 7.182298 7.017421 11.440141 8.010588 34 H 2.469950 4.213735 3.203083 7.088033 3.802411 35 H 2.117645 4.259941 4.326792 9.774060 5.691212 36 H 3.478387 1.076109 2.207449 6.598740 2.934317 37 H 4.825400 2.718414 2.721980 4.570542 2.155825 38 H 6.851464 5.050178 4.634599 2.667579 3.396647 39 H 6.157544 5.876082 4.619404 2.667717 3.397234 40 H 3.756370 4.032718 2.677067 4.580231 2.144418 41 H 4.847870 7.102475 6.268466 9.800995 6.920231 42 H 7.580139 9.971447 9.579792 13.920799 10.586204 43 H 6.474691 8.684829 8.601670 13.554856 9.808983 44 H 3.044549 4.662508 4.599541 9.535203 5.743937 45 H 2.631903 3.929983 3.455313 7.854191 4.314584 46 H 2.745155 4.782292 4.140400 8.473127 5.014348 47 H 2.699077 4.526462 4.395809 9.382362 5.560922 48 H 3.427887 5.713591 5.374944 10.150543 6.475033 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015497 9.053782 8.999347 7.884728 6.674156 27 C 8.706515 9.618795 9.369064 8.138630 7.046381 28 C 10.083506 11.000275 10.732594 9.483815 8.412468 29 C 10.820363 11.833879 11.693966 10.504737 9.356101 30 C 10.279674 11.387048 11.407480 10.316219 9.085435 31 C 8.923704 10.050472 10.126334 9.084720 7.825779 32 H 8.967071 9.530768 9.244708 8.346247 7.705368 33 H 8.978103 10.028415 10.214512 9.380125 8.252381 34 H 5.149012 6.027424 5.843902 4.703083 3.517488 35 H 6.802507 8.064228 8.377822 7.511467 6.139643 36 H 2.909785 4.235109 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286224 9.086851 8.704998 7.418146 6.423315 42 H 11.894918 12.899771 12.734090 11.525453 10.396536 43 H 10.990613 12.148196 12.253384 11.212079 9.951460 44 H 6.708033 7.877712 8.206488 7.445250 6.197430 45 H 5.310717 6.356140 6.568052 5.796456 4.630707 46 H 6.362616 7.338387 7.212630 6.061816 4.842103 47 H 6.749164 7.894678 8.044865 7.085381 5.784791 48 H 7.780645 8.868295 8.852750 7.736780 6.467235 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138011 5.136975 5.711872 6.258386 6.254005 33 H 3.394629 4.308575 4.738326 4.449553 3.558708 34 H 3.181729 3.591590 4.973239 5.855001 5.614895 35 H 2.709738 3.938252 4.876728 4.949922 4.039020 36 H 7.234984 8.256508 9.528800 9.938567 9.113648 37 H 8.326343 9.154239 10.513607 11.135867 10.472988 38 H 10.034455 10.646297 12.028687 12.830235 12.335268 39 H 8.100612 8.172249 9.469106 10.584156 10.535686 40 H 5.845240 6.097178 7.445384 8.444295 8.269837 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899037 4.197840 5.176414 5.237206 4.263611 45 H 3.443739 4.433329 5.668826 6.124738 5.451741 46 H 3.360047 3.611672 4.716552 5.485225 5.324343 47 H 3.995925 4.610999 5.522547 5.912970 5.448131 48 H 2.664143 3.038843 3.795242 4.214887 3.949860 31 32 33 34 35 31 C 0.000000 32 H 5.716695 0.000000 33 H 2.932545 4.152789 0.000000 34 H 4.416178 5.389065 5.246804 0.000000 35 H 2.804369 7.004371 4.399137 3.488493 0.000000 36 H 7.763776 9.349428 8.016257 5.250125 5.199813 37 H 9.098922 9.416170 9.050782 5.696624 6.828910 38 H 10.984140 10.352323 10.832829 7.057468 8.936648 39 H 9.376956 8.350198 9.752549 4.963610 8.038002 40 H 7.066940 7.169699 7.724414 2.690498 5.584988 41 H 3.358331 5.064339 5.007933 3.154419 4.414021 42 H 3.376739 6.941863 5.223332 6.904352 5.947249 43 H 2.129389 6.932649 3.785537 6.532424 4.530593 44 H 2.972104 5.153433 2.541025 3.533779 2.451124 45 H 4.130978 4.682551 3.704982 2.395647 3.255623 46 H 4.353298 7.438524 6.392389 2.552610 3.054035 47 H 4.500947 8.579553 6.691702 3.836886 2.508506 48 H 3.199563 7.594901 5.775303 3.652354 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263480 0.000000 38 H 4.686111 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768865 4.285825 4.942320 2.465971 0.000000 41 H 8.175730 8.844708 10.138049 7.347799 5.422107 42 H 10.993772 12.213867 13.900902 11.566155 9.465812 43 H 9.610529 11.099374 13.062743 11.485292 9.182106 44 H 5.522497 6.719705 8.685211 7.982741 5.776826 45 H 4.826576 5.503566 7.206804 6.318113 4.271879 46 H 5.799913 6.801976 8.358398 6.287472 3.971039 47 H 5.429640 6.936459 8.818267 7.500083 5.133468 48 H 6.718183 8.072325 9.856951 7.990586 5.625229 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246670 4.715723 0.000000 45 H 4.478368 7.181621 6.118491 1.767061 0.000000 46 H 3.371377 6.436880 6.187927 4.651676 4.332074 47 H 4.720076 6.816399 6.074737 4.766616 4.906493 48 H 3.315710 5.103967 4.705260 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633902313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235377427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000029 -0.000013 0.000013 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2747 2631. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000140 0.000005764 0.000002295 2 9 0.000002927 0.000004314 0.000002052 3 9 -0.000002832 -0.000002482 -0.000001264 4 8 -0.000001052 -0.000001415 -0.000000740 5 7 0.000004532 -0.000001594 0.000000144 6 7 0.000004487 -0.000003598 -0.000000850 7 7 0.000007848 -0.000003138 -0.000000416 8 7 -0.000001388 0.000001303 0.000000301 9 7 -0.000003619 -0.000007585 -0.000003322 10 6 0.000006312 -0.000004555 -0.000001204 11 6 0.000006653 -0.000001068 0.000000506 12 6 0.000003238 0.000000702 0.000000620 13 6 0.000000139 0.000000862 0.000000410 14 6 -0.000001120 0.000003154 0.000001037 15 6 -0.000004091 0.000003412 0.000000792 16 6 -0.000000915 0.000003313 0.000001127 17 6 -0.000000219 0.000004163 0.000001626 18 6 -0.000001182 0.000001710 0.000000546 19 6 -0.000003319 -0.000005866 -0.000002776 20 6 -0.000001632 -0.000000238 -0.000000323 21 6 -0.000000842 -0.000000003 -0.000000084 22 6 -0.000001344 -0.000001903 -0.000000861 23 6 -0.000002690 -0.000004033 -0.000001826 24 6 -0.000003463 -0.000004268 -0.000002042 25 6 -0.000003002 -0.000002363 -0.000001273 26 6 0.000000079 0.000000811 0.000000392 27 6 -0.000001351 -0.000000861 -0.000000481 28 6 -0.000001404 -0.000000714 -0.000000622 29 6 -0.000000094 0.000000967 0.000000457 30 6 0.000001369 0.000002730 0.000001256 31 6 0.000001520 0.000002591 0.000001159 32 1 0.000006626 -0.000006818 -0.000001833 33 1 0.000006900 0.000000918 0.000001134 34 1 -0.000001385 -0.000001198 -0.000000639 35 1 -0.000000092 0.000004819 0.000001857 36 1 0.000000139 0.000004930 0.000001907 37 1 0.000000180 0.000001624 0.000000641 38 1 -0.000000764 -0.000001689 -0.000000786 39 1 -0.000004494 -0.000005924 -0.000002828 40 1 -0.000003570 -0.000002553 -0.000001432 41 1 -0.000002299 -0.000002355 -0.000001138 42 1 -0.000000211 0.000001023 0.000000393 43 1 0.000002437 0.000004193 0.000001908 44 1 0.000004227 0.000002411 0.000001454 45 1 0.000003160 0.000000056 0.000000382 46 1 -0.000005139 0.000001788 0.000000080 47 1 -0.000005085 0.000005123 0.000001391 48 1 -0.000004314 0.000003540 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007848 RMS 0.000002835 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 0.000000057 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= -7.41D-11 DEPred=-2.32D-11 R= 3.19D+00 Trust test= 3.19D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-5.91043461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 -0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.781468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902623 8.103307 6.707145 2 9 0 -1.697559 11.031061 3.033302 3 9 0 2.321384 9.169069 -0.073986 4 8 0 1.177220 8.315227 4.492739 5 7 0 1.079575 11.286802 4.980645 6 7 0 2.365574 11.070352 5.324614 7 7 0 2.158132 13.025400 4.211686 8 7 0 -0.480595 7.326328 6.511786 9 7 0 3.577260 4.015115 12.028389 10 6 0 2.968203 12.140256 4.843220 11 6 0 0.976825 12.448665 4.315860 12 6 0 0.046910 10.313868 5.240958 13 6 0 0.063457 9.133620 4.239666 14 6 0 -1.258227 8.319406 4.395993 15 6 0 -1.262747 7.089752 3.487175 16 6 0 -1.428023 7.895502 5.824432 17 6 0 -2.170543 7.374885 8.072385 18 6 0 -0.877245 7.027822 7.795494 19 6 0 2.820838 4.525198 11.312916 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209538 6.270306 10.078508 22 6 0 0.686238 5.659426 10.933959 23 6 0 1.889850 5.153179 10.432451 24 6 0 2.181542 5.265129 9.070320 25 6 0 1.275832 5.875753 8.223195 26 6 0 0.192921 9.629568 2.812041 27 6 0 1.221439 9.171286 1.995205 28 6 0 1.317944 9.627567 0.693818 29 6 0 0.424516 10.533166 0.153482 30 6 0 -0.603803 11.000344 0.960225 31 6 0 -0.697591 10.542465 2.259104 32 1 0 4.028966 12.289564 4.958870 33 1 0 0.036863 12.824709 3.947737 34 1 0 0.991238 7.853633 5.328414 35 1 0 -2.085160 8.975307 4.125427 36 1 0 -2.727355 7.232299 8.982133 37 1 0 -1.127886 6.671755 10.482421 38 1 0 0.464230 5.577263 11.987848 39 1 0 3.110958 4.872864 8.683910 40 1 0 1.495131 5.957187 7.169194 41 1 0 1.937587 8.464209 2.381900 42 1 0 0.535072 10.864549 -0.868063 43 1 0 -1.328212 11.713657 0.596298 44 1 0 -0.907555 10.831580 5.209642 45 1 0 0.199235 9.921171 6.243409 46 1 0 -0.412444 6.452176 3.721746 47 1 0 -2.178371 6.518444 3.627685 48 1 0 -1.197887 7.387579 2.442204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626114 5.410559 0.000000 4 O 4.646894 4.215456 4.784678 0.000000 5 N 5.382689 3.401474 5.619269 3.012946 0.000000 6 N 6.202310 4.664837 5.723784 3.113666 1.348688 7 N 7.487693 4.498036 5.767575 4.819430 2.185705 8 N 2.551095 5.225505 7.390479 2.793353 4.523702 9 N 9.328335 12.568166 13.213931 9.002065 10.430079 10 C 7.364630 5.125959 5.781457 4.238078 2.077062 11 C 6.296864 3.287383 5.642192 4.142071 1.342544 12 C 3.966867 2.903667 5.893422 2.414954 1.442483 13 C 3.993448 2.856007 4.868993 1.405091 2.493539 14 C 2.844673 3.066433 5.789323 2.437372 3.822640 15 C 3.752958 3.991113 5.463646 2.909706 5.033106 16 C 1.731130 4.206517 7.104320 2.955819 4.301271 17 C 1.711847 6.243693 9.474169 4.990554 5.951908 18 C 2.538372 6.275134 8.760416 4.097124 5.467305 19 C 8.171536 11.458367 12.307581 7.973745 9.425971 20 C 3.975418 7.547008 9.488103 4.770619 6.242818 21 C 4.688144 8.632145 10.857326 6.107832 7.267409 22 C 6.059574 9.846692 11.669026 6.984530 8.201464 23 C 6.748997 10.107740 11.256058 6.766578 8.246215 24 C 6.283994 9.205378 9.943774 5.591601 7.362086 25 C 4.971910 7.896407 8.987899 4.458369 6.311267 26 C 5.204200 2.363694 3.615463 2.349699 2.869743 27 C 6.352232 3.613441 2.343382 2.640543 3.661746 28 C 7.503110 4.066477 1.344111 4.021672 4.602909 29 C 7.741096 3.611711 2.347469 4.931021 4.929358 30 C 6.834068 2.344118 3.602760 4.781272 4.368020 31 C 5.531431 1.355745 4.055088 3.669419 3.334538 32 H 8.284210 6.171283 6.163033 4.913765 3.115271 33 H 6.208586 2.657364 5.895506 4.683254 2.125865 34 H 4.138284 4.753232 5.717132 0.972631 3.451868 35 H 2.844978 2.359893 6.090176 3.348694 4.011228 36 H 2.442323 7.132998 10.547708 6.047569 6.851540 37 H 4.410413 8.649708 11.382960 6.625013 7.512727 38 H 6.752957 10.705193 12.721555 8.011334 9.059712 39 H 7.106794 9.642334 9.786806 5.758048 7.679797 40 H 4.915238 7.283067 7.966339 3.581177 5.776437 41 H 6.501202 4.497481 2.583701 2.248553 3.931499 42 H 8.765043 4.498112 2.587686 5.970728 5.889157 43 H 7.270203 2.557605 4.499306 5.745326 5.020174 44 H 3.696794 2.323867 6.411453 3.345486 2.051427 45 H 3.625080 3.890305 6.706613 2.569116 2.057794 46 H 4.223723 4.805379 5.409520 2.567571 5.213881 47 H 3.538277 4.576918 6.401249 3.903427 5.931437 48 H 4.648453 3.724785 4.678696 3.272057 5.180198 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850543 6.688255 0.000000 9 N 9.807403 12.012494 7.606788 0.000000 10 C 1.318938 1.355924 6.152416 10.863495 0.000000 11 C 2.201353 1.318697 5.760599 11.720501 2.082982 12 C 2.440382 3.587347 3.289174 9.909939 3.468117 13 C 3.198090 4.419773 2.953782 9.960427 4.223942 14 C 4.643487 5.818235 2.463229 10.008113 5.715035 15 C 5.690876 6.889067 3.133050 10.287439 6.726618 16 C 4.972008 6.463536 1.301552 8.865627 6.189306 17 C 6.463983 8.097576 2.300816 7.744370 7.716410 18 C 5.741356 7.617619 1.376351 6.843714 7.045592 19 C 8.882909 11.095949 6.465032 1.159422 9.993387 20 C 6.221063 8.289315 2.455747 5.377765 7.516389 21 C 7.229879 9.255093 3.729633 4.819519 8.483076 22 C 7.972644 10.080327 4.867821 3.501363 9.181809 23 C 7.831300 10.037019 5.070818 2.586418 9.012303 24 C 6.911208 9.155800 4.228665 3.501533 8.108919 25 C 6.047575 8.245489 2.849231 4.820586 7.316580 26 C 3.620677 4.165661 4.409836 11.310036 4.258102 27 C 4.000057 4.543608 5.167233 11.523922 4.469581 28 C 4.962200 4.962518 6.509931 12.848215 5.123915 29 C 5.549493 5.068103 7.178514 13.908206 5.571958 30 C 5.279204 4.722408 6.658334 13.739686 5.397803 31 C 4.365661 4.258251 5.336284 12.502783 4.761160 32 H 2.094545 2.144705 6.883415 10.892596 1.077444 33 H 3.224353 2.147027 6.088867 12.467569 3.140560 34 H 3.498012 5.418107 1.960794 8.143181 4.745412 35 H 5.063229 5.866533 3.314887 10.914363 6.005714 36 H 7.351600 8.954616 3.340567 7.705720 8.582425 37 H 7.625935 9.512561 4.075952 5.620156 8.859064 38 H 8.842388 10.900126 5.825734 3.483232 10.019405 39 H 7.088676 9.347326 4.861775 3.484065 8.221087 40 H 5.504962 7.690647 2.492032 5.631934 6.768341 41 H 3.954075 4.919473 4.919180 10.748847 4.542420 42 H 6.460831 5.753907 8.246985 14.916036 6.337689 43 H 6.034473 5.190982 7.413509 14.629556 6.056196 44 H 3.283840 3.899640 3.763598 10.633583 4.107116 45 H 2.618745 4.195403 2.695813 8.930764 3.814715 46 H 5.622643 7.074968 2.924570 9.531911 6.711239 47 H 6.651832 7.841351 3.442842 10.486456 7.718129 48 H 5.879571 6.795509 4.132766 11.228111 6.760852 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439414 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866886 3.896907 2.549992 1.529058 0.000000 16 C 5.365666 2.892121 2.503783 1.499654 2.477765 17 C 7.054123 4.644535 4.772174 3.903883 4.682899 18 C 6.703057 4.263545 4.238303 3.656494 4.325975 19 C 10.730355 8.835839 8.880966 8.881363 9.192107 20 C 7.544477 5.242695 5.249706 4.912689 5.438159 21 C 8.531570 6.310155 6.508853 6.131031 6.725059 22 C 9.485645 7.381249 7.567790 7.321301 7.829366 23 C 9.564017 7.548559 7.584867 7.508276 7.869310 24 C 8.698242 6.686586 6.541156 6.558197 6.809103 25 C 7.652440 5.486424 5.286970 5.200035 5.508907 26 C 3.289876 2.527691 1.516852 2.516199 3.004237 27 C 4.023243 3.635921 2.525855 3.555028 3.567904 28 C 4.603710 4.771061 3.793516 4.696173 4.572015 29 C 4.615145 5.106181 4.334281 5.072598 5.081090 30 C 3.981997 4.383988 3.832053 4.406836 4.702384 31 C 3.266116 3.081881 2.546893 3.134102 3.707936 32 H 3.123194 4.454179 5.118838 6.635767 7.563476 33 H 1.077242 2.824330 3.702711 4.709134 5.898376 34 H 4.705294 2.636695 1.919509 2.479203 3.009008 35 H 4.634245 2.753521 2.157468 1.089601 2.153845 36 H 7.918682 5.584712 5.821911 4.936883 5.688581 37 H 8.707983 6.489843 6.815575 6.306849 7.009020 38 H 10.312048 8.254097 8.534789 8.253634 8.805198 39 H 9.001508 7.130697 6.869687 7.025287 7.144924 40 H 7.109813 4.979569 4.552093 4.566366 4.737706 41 H 4.532014 3.894882 2.722456 3.780312 3.654163 42 H 5.438531 6.153185 5.413634 6.115877 6.037329 43 H 4.437180 5.042146 4.676266 5.095441 5.453619 44 H 2.639071 1.086283 2.183298 2.663835 4.134530 45 H 3.272357 1.087347 2.157234 2.846541 4.213212 46 H 6.183924 4.175126 2.772159 2.157894 1.088367 47 H 6.752508 4.686126 3.498494 2.163429 1.088348 48 H 5.818466 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218343 0.000000 21 C 4.714142 3.014990 2.496361 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195449 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835223 6.191993 5.722686 10.257944 6.734673 27 C 4.828069 7.187817 6.530104 10.533943 7.362838 28 C 6.071539 8.466840 7.874728 11.876789 8.739041 29 C 6.522947 8.911683 8.507783 12.898489 9.517750 30 C 5.829227 8.135198 7.910538 12.682031 9.047040 31 C 4.500167 6.782137 6.560229 11.426214 7.714658 32 H 7.059441 8.501880 7.733257 10.105387 8.039351 33 H 5.474025 7.182335 7.017458 11.440203 8.010634 34 H 2.469942 4.213720 3.203073 7.088031 3.802404 35 H 2.117646 4.259944 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718418 2.721981 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619403 2.667717 3.397234 40 H 3.756365 4.032715 2.677065 4.580232 2.144417 41 H 4.847863 7.102463 6.268451 9.800969 6.920212 42 H 7.580136 9.971445 9.579787 13.920788 10.586198 43 H 6.474693 8.684834 8.601677 13.554869 9.808992 44 H 3.044570 4.662529 4.599579 9.535268 5.743987 45 H 2.631890 3.929958 3.455321 7.854249 4.314615 46 H 2.745156 4.782298 4.140390 8.473088 5.014327 47 H 2.699075 4.526468 4.395796 9.382318 5.560896 48 H 3.427887 5.713594 5.374937 10.150513 6.475017 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999349 7.884732 6.674160 27 C 8.706501 9.618780 9.369049 8.138619 7.046372 28 C 10.083492 11.000259 10.732577 9.483800 8.412455 29 C 10.820357 11.833872 11.693959 10.504730 9.356094 30 C 10.279679 11.387054 11.407486 10.316224 9.085439 31 C 8.923711 10.050481 10.126345 9.084731 7.825789 32 H 8.966999 9.530700 9.244669 8.346237 7.705357 33 H 8.978154 10.028473 10.214570 9.380178 8.252427 34 H 5.148998 6.027413 5.843899 4.703088 3.517493 35 H 6.802511 8.064231 8.377823 7.511467 6.139642 36 H 2.909790 4.235112 5.267329 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286201 9.086825 8.704974 7.418126 6.423297 42 H 11.894912 12.899763 12.734080 11.525442 10.396527 43 H 10.990624 12.148208 12.253396 11.212089 9.951468 44 H 6.708078 7.877764 8.206550 7.445316 6.197492 45 H 5.310733 6.356171 6.568105 5.796524 4.630768 46 H 6.362600 7.338364 7.212594 6.061773 4.842064 47 H 6.749148 7.894653 8.044825 7.085331 5.784745 48 H 7.780634 8.868278 8.852724 7.736747 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138064 5.137040 5.711965 6.258494 6.254103 33 H 3.394567 4.308491 4.738236 4.449473 3.558650 34 H 3.181727 3.591585 4.973235 5.854997 5.614893 35 H 2.709740 3.938254 4.876731 4.949924 4.039022 36 H 7.234980 8.256501 9.528794 9.938565 9.113651 37 H 8.326338 9.154224 10.513594 11.135861 10.472992 38 H 10.034452 10.646280 12.028671 12.830229 12.335274 39 H 8.100619 8.172239 9.469091 10.584148 10.535691 40 H 5.845247 6.097172 7.445374 8.444289 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899029 4.197833 5.176405 5.237196 4.263601 45 H 3.443742 4.433336 5.668834 6.124745 5.451745 46 H 3.360037 3.611658 4.716534 5.485206 5.324326 47 H 3.995922 4.610995 5.522539 5.912961 5.448122 48 H 2.664140 3.038842 3.795235 4.214874 3.949844 31 32 33 34 35 31 C 0.000000 32 H 5.716768 0.000000 33 H 2.932498 4.152789 0.000000 34 H 4.416178 5.389048 5.246779 0.000000 35 H 2.804370 7.004389 4.399142 3.488489 0.000000 36 H 7.763778 9.349355 8.016301 5.250110 5.199815 37 H 9.098927 9.416077 9.050832 5.696605 6.828916 38 H 10.984149 10.352239 10.832889 7.057454 8.936653 39 H 9.376969 8.350216 9.752601 4.963623 8.038000 40 H 7.066951 7.169718 7.724453 2.690518 5.584984 41 H 3.358331 5.064383 5.007849 3.154413 4.414023 42 H 3.376739 6.941982 5.223253 6.904348 5.947251 43 H 2.129389 6.932753 3.785500 6.532423 4.530594 44 H 2.972095 5.153431 2.541041 3.533793 2.451128 45 H 4.130980 4.682539 3.704997 2.395662 3.255605 46 H 4.353285 7.438528 6.392349 2.552604 3.054035 47 H 4.500941 8.579564 6.691687 3.836878 2.508508 48 H 3.199550 7.594937 5.775259 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686117 2.449298 0.000000 39 H 6.304108 4.943526 4.291544 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175717 8.844684 10.138021 7.347781 5.422095 42 H 10.993772 12.213862 13.900894 11.566143 9.465802 43 H 9.610536 11.099384 13.062756 11.485301 9.182112 44 H 5.522516 6.719738 8.685259 7.982812 5.776890 45 H 4.826548 5.503560 7.206826 6.318194 4.271954 46 H 5.799920 6.801970 8.358378 6.287421 3.970989 47 H 5.429648 6.936456 8.818247 7.500023 5.133411 48 H 6.718188 8.072322 9.856937 7.990547 5.625194 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657832 6.246660 4.715714 0.000000 45 H 4.478376 7.181628 6.118494 1.767061 0.000000 46 H 3.371366 6.436860 6.187911 4.651683 4.332074 47 H 4.720073 6.816388 6.074728 4.766624 4.906483 48 H 3.315715 5.103953 4.705242 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704148 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6627417771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6228893036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000032 0.000014 -0.000014 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1302 830. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000099 0.000005796 0.000002214 2 9 0.000002930 0.000004373 0.000002013 3 9 -0.000002787 -0.000002490 -0.000001338 4 8 -0.000001141 -0.000001301 -0.000000565 5 7 0.000005137 -0.000000948 -0.000000010 6 7 0.000004870 -0.000003958 -0.000000967 7 7 0.000007141 -0.000003132 -0.000000223 8 7 -0.000001573 0.000001278 0.000000352 9 7 -0.000003712 -0.000007468 -0.000003390 10 6 0.000006324 -0.000005054 -0.000001003 11 6 0.000006362 -0.000000802 0.000000300 12 6 0.000003134 0.000000454 0.000000592 13 6 0.000000389 0.000000689 0.000000247 14 6 -0.000001194 0.000003283 0.000001194 15 6 -0.000004140 0.000003445 0.000000896 16 6 -0.000000910 0.000003110 0.000001153 17 6 -0.000000289 0.000004044 0.000001494 18 6 -0.000001018 0.000001788 0.000000549 19 6 -0.000003155 -0.000006034 -0.000002626 20 6 -0.000001648 -0.000000212 -0.000000239 21 6 -0.000000883 -0.000000017 -0.000000124 22 6 -0.000001414 -0.000001849 -0.000000932 23 6 -0.000002694 -0.000004002 -0.000001928 24 6 -0.000003492 -0.000004249 -0.000002078 25 6 -0.000002881 -0.000002393 -0.000001272 26 6 0.000000219 0.000000902 0.000000300 27 6 -0.000001252 -0.000000919 -0.000000522 28 6 -0.000001388 -0.000000851 -0.000000298 29 6 -0.000000093 0.000001062 0.000000299 30 6 0.000001366 0.000002784 0.000001204 31 6 0.000001379 0.000002697 0.000001241 32 1 0.000006743 -0.000006779 -0.000001858 33 1 0.000007003 0.000000864 0.000001217 34 1 -0.000001309 -0.000001199 -0.000000613 35 1 -0.000000160 0.000004829 0.000001858 36 1 0.000000145 0.000004962 0.000001969 37 1 0.000000183 0.000001616 0.000000660 38 1 -0.000000783 -0.000001698 -0.000000712 39 1 -0.000004486 -0.000005896 -0.000002829 40 1 -0.000003551 -0.000002549 -0.000001394 41 1 -0.000002399 -0.000002268 -0.000001220 42 1 -0.000000220 0.000001043 0.000000356 43 1 0.000002435 0.000004193 0.000001926 44 1 0.000004036 0.000002344 0.000001372 45 1 0.000003210 0.000000106 0.000000439 46 1 -0.000005137 0.000001780 0.000000083 47 1 -0.000005078 0.000005093 0.000001365 48 1 -0.000004320 0.000003536 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007468 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000063 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= 1.26D-10 DEPred=-2.78D-11 R=-4.53D+00 Trust test=-4.53D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-7.24376835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47454 0.52546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 0.00000 3.27136 R2 3.23492 -0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 -0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 -0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 -0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 -0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 -0.00000 0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 0.00000 2.60093 R15 2.19099 -0.00000 -0.00000 0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 -0.00000 0.00000 2.05905 R26 2.05672 0.00000 -0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -3.13369 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 -0.00000 0.00000 0.00537 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13891 D105 0.02861 0.00000 -0.00000 -0.00000 -0.00000 0.02861 D106 -3.13393 -0.00000 -0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 -0.00000 0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 0.00000 -0.00000 0.00000 0.00117 D109 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D110 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D112 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 -0.00000 0.00000 -0.00000 0.00000 -3.14153 D117 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 -0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 0.00000 3.12270 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13699 0.00000 -0.00000 0.00000 -0.00000 -3.13699 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 0.000020 0.000004 NO Predicted change in Energy=-2.460624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902629 8.103290 6.707135 2 9 0 -1.697547 11.031069 3.033318 3 9 0 2.321376 9.169077 -0.073996 4 8 0 1.177220 8.315207 4.492728 5 7 0 1.079584 11.286789 4.980642 6 7 0 2.365593 11.070329 5.324570 7 7 0 2.158122 13.025402 4.211692 8 7 0 -0.480596 7.326324 6.511784 9 7 0 3.577260 4.015146 12.028409 10 6 0 2.968210 12.140243 4.843184 11 6 0 0.976818 12.448667 4.315884 12 6 0 0.046925 10.313852 5.240962 13 6 0 0.063462 9.133609 4.239663 14 6 0 -1.258227 8.319402 4.395989 15 6 0 -1.262756 7.089751 3.487168 16 6 0 -1.428024 7.895495 5.824427 17 6 0 -2.170551 7.374870 8.072377 18 6 0 -0.877249 7.027815 7.795490 19 6 0 2.820837 4.525221 11.312931 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209548 6.270300 10.078507 22 6 0 0.686228 5.659428 10.933963 23 6 0 1.889848 5.153194 10.432462 24 6 0 2.181548 5.265150 9.070333 25 6 0 1.275837 5.875766 8.223203 26 6 0 0.192923 9.629566 2.812041 27 6 0 1.221436 9.171284 1.995199 28 6 0 1.317941 9.627574 0.693815 29 6 0 0.424517 10.533184 0.153489 30 6 0 -0.603797 11.000362 0.960238 31 6 0 -0.697584 10.542473 2.259114 32 1 0 4.028977 12.289547 4.958808 33 1 0 0.036847 12.824720 3.947795 34 1 0 0.991240 7.853616 5.328405 35 1 0 -2.085157 8.975309 4.125427 36 1 0 -2.727365 7.232280 8.982123 37 1 0 -1.127903 6.671739 10.482414 38 1 0 0.464214 5.577261 11.987850 39 1 0 3.110970 4.872895 8.683928 40 1 0 1.495142 5.957204 7.169204 41 1 0 1.937581 8.464200 2.381887 42 1 0 0.535072 10.864573 -0.868054 43 1 0 -1.328202 11.713682 0.596319 44 1 0 -0.907542 10.831563 5.209660 45 1 0 0.199261 9.921149 6.243409 46 1 0 -0.412457 6.452168 3.721736 47 1 0 -2.178384 6.518449 3.627676 48 1 0 -1.197894 7.387582 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646900 4.215455 4.784679 0.000000 5 N 5.382701 3.401459 5.619263 3.012955 0.000000 6 N 6.202336 4.664813 5.723743 3.113662 1.348688 7 N 7.487699 4.498013 5.767584 4.819449 2.185705 8 N 2.551095 5.225498 7.390486 2.793355 4.523698 9 N 9.328335 12.568151 13.213949 9.002067 10.430062 10 C 7.364650 5.125931 5.781426 4.238086 2.077062 11 C 6.296864 3.287368 5.642215 4.142092 1.342544 12 C 3.966878 2.903665 5.893421 2.414954 1.442483 13 C 3.993454 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752950 3.991116 5.463651 2.909704 5.033106 16 C 1.731130 4.206514 7.104323 2.955821 4.301273 17 C 1.711847 6.243688 9.474174 4.990560 5.951917 18 C 2.538372 6.275127 8.760423 4.097128 5.467306 19 C 8.171536 11.458352 12.307598 7.973747 9.425956 20 C 3.975418 7.546998 9.488113 4.770622 6.242813 21 C 4.688143 8.632134 10.857338 6.107839 7.267410 22 C 6.059573 9.846679 11.669040 6.984536 8.201460 23 C 6.748997 10.107727 11.256073 6.766580 8.246202 24 C 6.283995 9.205365 9.943789 5.591600 7.362067 25 C 4.971911 7.896395 8.987911 4.458367 6.311251 26 C 5.204202 2.363694 3.615463 2.349699 2.869736 27 C 6.352234 3.613441 2.343382 2.640544 3.661742 28 C 7.503111 4.066477 1.344111 4.021673 4.602901 29 C 7.741096 3.611712 2.347469 4.931022 4.929345 30 C 6.834068 2.344118 3.602760 4.781272 4.368004 31 C 5.531431 1.355745 4.055088 3.669419 3.334524 32 H 8.284236 6.171252 6.162982 4.913770 3.115271 33 H 6.208573 2.657363 5.895558 4.683280 2.125866 34 H 4.138291 4.753231 5.717135 0.972631 3.451872 35 H 2.844977 2.359893 6.090175 3.348693 4.011224 36 H 2.442323 7.132993 10.547713 6.047576 6.851551 37 H 4.410410 8.649698 11.382970 6.625022 7.512735 38 H 6.752955 10.705180 12.721569 8.011341 9.059711 39 H 7.106796 9.642320 9.786821 5.758043 7.679772 40 H 4.915240 7.283057 7.966350 3.581170 5.776415 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765043 4.498112 2.587686 5.970729 5.889143 43 H 7.270202 2.557605 4.499306 5.745326 5.020156 44 H 3.696793 2.323870 6.411457 3.345485 2.051426 45 H 3.625104 3.890307 6.706608 2.569113 2.057796 46 H 4.223715 4.805383 5.409530 2.567569 5.213884 47 H 3.538266 4.576920 6.401253 3.903425 5.931437 48 H 4.648446 3.724791 4.678698 3.272052 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850551 6.688255 0.000000 9 N 9.807405 12.012482 7.606789 0.000000 10 C 1.318938 1.355924 6.152423 10.863499 0.000000 11 C 2.201354 1.318697 5.760593 11.720478 2.082982 12 C 2.440383 3.587346 3.289163 9.909914 3.468117 13 C 3.198080 4.419778 2.953779 9.960421 4.223938 14 C 4.643483 5.818234 2.463230 10.008116 5.715031 15 C 5.690867 6.889071 3.133057 10.287456 6.726613 16 C 4.972018 6.463537 1.301552 8.865628 6.189314 17 C 6.464013 8.097581 2.300816 7.744369 7.716433 18 C 5.741375 7.617621 1.376351 6.843714 7.045608 19 C 8.882914 11.095939 6.465033 1.159422 9.993393 20 C 6.221079 8.289314 2.455748 5.377765 7.516403 21 C 7.229906 9.255095 3.729633 4.819518 8.483100 22 C 7.972666 10.080326 4.867821 3.501363 9.181830 23 C 7.831308 10.037012 5.070819 2.586418 9.012311 24 C 6.911202 9.155788 4.228666 3.501534 8.108917 25 C 6.047572 8.245480 2.849232 4.820586 7.316579 26 C 3.620648 4.165661 4.409836 11.310034 4.258081 27 C 4.000022 4.543616 5.167237 11.523930 4.469559 28 C 4.962158 4.962520 6.509935 12.848225 5.123881 29 C 5.549449 5.068092 7.178517 13.908211 5.571916 30 C 5.279163 4.722387 6.658333 13.739683 5.397762 31 C 4.365628 4.258235 5.336282 12.502776 4.761128 32 H 2.094545 2.144705 6.883427 10.892613 1.077444 33 H 3.224353 2.147027 6.088855 12.467535 3.140560 34 H 3.498015 5.418121 1.960797 8.143181 4.745421 35 H 5.063223 5.866525 3.314886 10.914362 6.005706 36 H 7.351634 8.954622 3.340567 7.705719 8.582452 37 H 7.625973 9.512568 4.075953 5.620156 8.859097 38 H 8.842417 10.900127 5.825735 3.483232 10.019431 39 H 7.088658 9.347309 4.861776 3.484065 8.221073 40 H 5.504944 7.690634 2.492033 5.631934 6.768329 41 H 3.954047 4.919491 4.919186 10.748861 4.542408 42 H 6.460784 5.753894 8.246988 14.916042 6.337644 43 H 6.034433 5.190953 7.413507 14.629549 6.056152 44 H 3.283843 3.899637 3.763577 10.633547 4.107116 45 H 2.618754 4.195402 2.695802 8.930732 3.814720 46 H 5.622637 7.074980 2.924578 9.531932 6.711241 47 H 6.651826 7.841352 3.442852 10.486481 7.718125 48 H 5.879553 6.795512 4.132772 11.228128 6.760839 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439424 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866894 3.896907 2.549992 1.529058 0.000000 16 C 5.365664 2.892120 2.503784 1.499654 2.477765 17 C 7.054118 4.644537 4.772176 3.903883 4.682897 18 C 6.703049 4.263538 4.238303 3.656494 4.325979 19 C 10.730334 8.835816 8.880961 8.881366 9.192123 20 C 7.544464 5.242681 5.249703 4.912690 5.438168 21 C 8.531559 6.310145 6.508853 6.131031 6.725065 22 C 9.485630 7.381235 7.567788 7.321302 7.829375 23 C 9.563999 7.548538 7.584863 7.508279 7.869325 24 C 8.698222 6.686560 6.541149 6.558200 6.809121 25 C 7.652423 5.486401 5.286963 5.200038 5.508924 26 C 3.289888 2.527690 1.516852 2.516200 3.004240 27 C 4.023264 3.635920 2.525856 3.555029 3.567908 28 C 4.603728 4.771059 3.793516 4.696174 4.572020 29 C 4.615154 5.106179 4.334281 5.072600 5.081096 30 C 3.981996 4.383986 3.832053 4.406837 4.702391 31 C 3.266114 3.081879 2.546893 3.134103 3.707941 32 H 3.123194 4.454180 5.118830 6.635763 7.563468 33 H 1.077242 2.824330 3.702728 4.709139 5.898391 34 H 4.705306 2.636691 1.919509 2.479205 3.009010 35 H 4.634240 2.753523 2.157469 1.089601 2.153845 36 H 7.918676 5.584716 5.821914 4.936883 5.688578 37 H 8.707975 6.489841 6.815577 6.306849 7.009022 38 H 10.312034 8.254086 8.534788 8.253635 8.805206 39 H 9.001485 7.130666 6.869678 7.025291 7.144946 40 H 7.109795 4.979541 4.552084 4.566370 4.737727 41 H 4.532040 3.894882 2.722456 3.780313 3.654164 42 H 5.438539 6.153183 5.413634 6.115879 6.037336 43 H 4.437171 5.042143 4.676266 5.095442 5.453625 44 H 2.639066 1.086283 2.183297 2.663831 4.134527 45 H 3.272353 1.087347 2.157234 2.846547 4.213215 46 H 6.183938 4.175126 2.772160 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818475 4.236238 2.805443 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191995 5.722687 10.257943 6.734673 27 C 4.828071 7.187821 6.530109 10.533951 7.362844 28 C 6.071541 8.466843 7.874732 11.876798 8.739047 29 C 6.522948 8.911684 8.507784 12.898493 9.517752 30 C 5.829227 8.135197 7.910536 12.682028 9.047037 31 C 4.500166 6.782136 6.560226 11.426207 7.714654 32 H 7.059451 8.501912 7.733282 10.105407 8.039376 33 H 5.474017 7.182315 7.017439 11.440171 8.010609 34 H 2.469946 4.213728 3.203078 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032716 2.677066 4.580232 2.144417 41 H 4.847867 7.102469 6.268459 9.800982 6.920222 42 H 7.580137 9.971446 9.579790 13.920794 10.586201 43 H 6.474692 8.684831 8.601673 13.554862 9.808988 44 H 3.044559 4.662518 4.599559 9.535233 5.743960 45 H 2.631897 3.929971 3.455317 7.854219 4.314598 46 H 2.745155 4.782295 4.140395 8.473108 5.014338 47 H 2.699076 4.526465 4.395803 9.382341 5.560910 48 H 3.427887 5.713593 5.374941 10.150528 6.475025 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015496 9.053781 8.999348 7.884730 6.674158 27 C 8.706509 9.618788 9.369057 8.138625 7.046377 28 C 10.083499 11.000267 10.732586 9.483808 8.412462 29 C 10.820360 11.833875 11.693963 10.504734 9.356098 30 C 10.279676 11.387051 11.407483 10.316222 9.085437 31 C 8.923707 10.050476 10.126339 9.084726 7.825784 32 H 8.967036 9.530736 9.244690 8.346244 7.705364 33 H 8.978126 10.028442 10.214540 9.380151 8.252404 34 H 5.149005 6.027419 5.843900 4.703085 3.517491 35 H 6.802509 8.064229 8.377822 7.511467 6.139642 36 H 2.909787 4.235110 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286213 9.086839 8.704987 7.418137 6.423307 42 H 11.894915 12.899767 12.734085 11.525448 10.396532 43 H 10.990618 12.148202 12.253390 11.212084 9.951464 44 H 6.708053 7.877736 8.206517 7.445282 6.197460 45 H 5.310724 6.356154 6.568077 5.796489 4.630737 46 H 6.362608 7.338376 7.212613 6.061795 4.842084 47 H 6.749157 7.894666 8.044846 7.085357 5.784769 48 H 7.780640 8.868286 8.852737 7.736764 6.467221 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138036 5.137006 5.711916 6.258437 6.254051 33 H 3.394600 4.308536 4.738284 4.449516 3.558681 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949923 4.039021 36 H 7.234982 8.256505 9.528797 9.938566 9.113649 37 H 8.326340 9.154231 10.513600 11.135864 10.472989 38 H 10.034453 10.646289 12.028679 12.830232 12.335271 39 H 8.100615 8.172245 9.469099 10.584153 10.535689 40 H 5.845244 6.097176 7.445380 8.444293 8.269839 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899033 4.197837 5.176410 5.237201 4.263606 45 H 3.443740 4.433332 5.668830 6.124741 5.451743 46 H 3.360043 3.611666 4.716544 5.485217 5.324335 47 H 3.995924 4.610997 5.522543 5.912966 5.448127 48 H 2.664142 3.038842 3.795238 4.214881 3.949853 31 32 33 34 35 31 C 0.000000 32 H 5.716730 0.000000 33 H 2.932523 4.152789 0.000000 34 H 4.416178 5.389057 5.246792 0.000000 35 H 2.804369 7.004379 4.399139 3.488491 0.000000 36 H 7.763777 9.349393 8.016277 5.250117 5.199814 37 H 9.098924 9.416125 9.050804 5.696614 6.828913 38 H 10.984144 10.352283 10.832857 7.057461 8.936650 39 H 9.376963 8.350209 9.752575 4.963616 8.038001 40 H 7.066946 7.169710 7.724434 2.690509 5.584986 41 H 3.358331 5.064360 5.007893 3.154416 4.414022 42 H 3.376739 6.941919 5.223295 6.904350 5.947250 43 H 2.129389 6.932698 3.785520 6.532424 4.530594 44 H 2.972100 5.153432 2.541033 3.533786 2.451126 45 H 4.130979 4.682545 3.704989 2.395654 3.255615 46 H 4.353292 7.438526 6.392370 2.552607 3.054035 47 H 4.500944 8.579558 6.691695 3.836882 2.508507 48 H 3.199557 7.594917 5.775282 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175724 8.844697 10.138035 7.347791 5.422102 42 H 10.993772 12.213864 13.900898 11.566150 9.465808 43 H 9.610532 11.099378 13.062749 11.485297 9.182109 44 H 5.522505 6.719720 8.685233 7.982775 5.776857 45 H 4.826562 5.503562 7.206814 6.318153 4.271916 46 H 5.799917 6.801973 8.358388 6.287447 3.971014 47 H 5.429644 6.936458 8.818258 7.500054 5.133440 48 H 6.718185 8.072324 9.856944 7.990567 5.625212 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657836 6.246665 4.715719 0.000000 45 H 4.478372 7.181624 6.118493 1.767061 0.000000 46 H 3.371372 6.436871 6.187920 4.651680 4.332074 47 H 4.720075 6.816394 6.074733 4.766620 4.906488 48 H 3.315712 5.103960 4.705252 4.427658 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389041 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6630904796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6232379980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000017 -0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2893. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2404 1381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2893. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2681 2541. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000005782 0.000002263 2 9 0.000002934 0.000004337 0.000002027 3 9 -0.000002794 -0.000002494 -0.000001306 4 8 -0.000001095 -0.000001368 -0.000000654 5 7 0.000004770 -0.000001376 0.000000107 6 7 0.000004585 -0.000003725 -0.000000894 7 7 0.000007652 -0.000003145 -0.000000318 8 7 -0.000001497 0.000001295 0.000000312 9 7 -0.000003673 -0.000007528 -0.000003367 10 6 0.000006327 -0.000004702 -0.000001150 11 6 0.000006501 -0.000001027 0.000000429 12 6 0.000003220 0.000000619 0.000000599 13 6 0.000000244 0.000000833 0.000000326 14 6 -0.000001152 0.000003215 0.000001101 15 6 -0.000004115 0.000003424 0.000000839 16 6 -0.000000885 0.000003208 0.000001138 17 6 -0.000000240 0.000004101 0.000001576 18 6 -0.000001115 0.000001752 0.000000549 19 6 -0.000003186 -0.000005978 -0.000002654 20 6 -0.000001635 -0.000000225 -0.000000294 21 6 -0.000000852 -0.000000011 -0.000000103 22 6 -0.000001400 -0.000001867 -0.000000881 23 6 -0.000002730 -0.000004001 -0.000001872 24 6 -0.000003471 -0.000004258 -0.000002100 25 6 -0.000002966 -0.000002366 -0.000001282 26 6 0.000000098 0.000000880 0.000000357 27 6 -0.000001320 -0.000000879 -0.000000479 28 6 -0.000001422 -0.000000745 -0.000000500 29 6 -0.000000091 0.000001005 0.000000387 30 6 0.000001370 0.000002739 0.000001256 31 6 0.000001504 0.000002604 0.000001195 32 1 0.000006664 -0.000006803 -0.000001839 33 1 0.000006924 0.000000904 0.000001150 34 1 -0.000001342 -0.000001202 -0.000000627 35 1 -0.000000121 0.000004816 0.000001862 36 1 0.000000144 0.000004947 0.000001931 37 1 0.000000181 0.000001624 0.000000652 38 1 -0.000000768 -0.000001693 -0.000000753 39 1 -0.000004480 -0.000005920 -0.000002829 40 1 -0.000003560 -0.000002555 -0.000001409 41 1 -0.000002331 -0.000002323 -0.000001173 42 1 -0.000000217 0.000001028 0.000000382 43 1 0.000002431 0.000004194 0.000001912 44 1 0.000004157 0.000002370 0.000001419 45 1 0.000003180 0.000000086 0.000000393 46 1 -0.000005142 0.000001786 0.000000080 47 1 -0.000005081 0.000005107 0.000001378 48 1 -0.000004318 0.000003535 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007652 RMS 0.000002833 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 0.000000020 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= -1.38D-10 DEPred=-2.46D-11 R= 5.62D+00 Trust test= 5.62D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-6.60945247D-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= 2.22221173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 -0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A33 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 -0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 -0.00000 -0.00000 1.98588 A40 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 -0.00000 0.00000 -0.00000 -0.00000 2.14625 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 -0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 -0.00000 0.00000 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2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 -0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24438 0.00000 0.00000 0.00001 0.00001 1.24439 D6 -0.85038 0.00000 0.00000 0.00001 0.00001 -0.85038 D7 -2.93369 -0.00000 0.00000 0.00001 0.00001 -2.93369 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 -0.00000 -0.00000 3.07605 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 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3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.671284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902625 8.103302 6.707141 2 9 0 -1.697555 11.031063 3.033307 3 9 0 2.321382 9.169074 -0.073990 4 8 0 1.177220 8.315220 4.492735 5 7 0 1.079577 11.286797 4.980645 6 7 0 2.365579 11.070344 5.324601 7 7 0 2.158128 13.025400 4.211690 8 7 0 -0.480595 7.326325 6.511785 9 7 0 3.577260 4.015125 12.028395 10 6 0 2.968205 12.140251 4.843211 11 6 0 0.976822 12.448665 4.315868 12 6 0 0.046915 10.313862 5.240959 13 6 0 0.063459 9.133616 4.239665 14 6 0 -1.258227 8.319404 4.395991 15 6 0 -1.262750 7.089751 3.487172 16 6 0 -1.428024 7.895499 5.824430 17 6 0 -2.170545 7.374881 8.072382 18 6 0 -0.877246 7.027820 7.795492 19 6 0 2.820838 4.525206 11.312921 20 6 0 0.069068 6.385243 8.712451 21 6 0 -0.209539 6.270308 10.078508 22 6 0 0.686236 5.659430 10.933961 23 6 0 1.889850 5.153184 10.432455 24 6 0 2.181542 5.265134 9.070324 25 6 0 1.275832 5.875755 8.223197 26 6 0 0.192921 9.629567 2.812041 27 6 0 1.221438 9.171286 1.995203 28 6 0 1.317943 9.627570 0.693817 29 6 0 0.424516 10.533173 0.153484 30 6 0 -0.603802 11.000350 0.960229 31 6 0 -0.697589 10.542467 2.259107 32 1 0 4.028969 12.289558 4.958854 33 1 0 0.036858 12.824712 3.947757 34 1 0 0.991239 7.853627 5.328411 35 1 0 -2.085159 8.975307 4.125427 36 1 0 -2.727358 7.232294 8.982129 37 1 0 -1.127889 6.671756 10.482419 38 1 0 0.464227 5.577268 11.987850 39 1 0 3.110960 4.872869 8.683915 40 1 0 1.495132 5.957188 7.169196 41 1 0 1.937585 8.464207 2.381895 42 1 0 0.535072 10.864558 -0.868060 43 1 0 -1.328209 11.713665 0.596305 44 1 0 -0.907551 10.831574 5.209648 45 1 0 0.199242 9.921163 6.243409 46 1 0 -0.412448 6.452173 3.721742 47 1 0 -2.178375 6.518445 3.627681 48 1 0 -1.197889 7.387580 2.442201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849850 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646896 4.215456 4.784678 0.000000 5 N 5.382692 3.401469 5.619267 3.012949 0.000000 6 N 6.202317 4.664830 5.723772 3.113664 1.348688 7 N 7.487694 4.498029 5.767578 4.819436 2.185705 8 N 2.551095 5.225503 7.390482 2.793354 4.523700 9 N 9.328335 12.568161 13.213937 9.002065 10.430072 10 C 7.364635 5.125951 5.781448 4.238080 2.077062 11 C 6.296863 3.287378 5.642199 4.142078 1.342544 12 C 3.966870 2.903667 5.893422 2.414954 1.442483 13 C 3.993450 2.856007 4.868993 1.405091 2.493539 14 C 2.844672 3.066433 5.789324 2.437372 3.822640 15 C 3.752956 3.991114 5.463649 2.909706 5.033106 16 C 1.731130 4.206516 7.104322 2.955820 4.301271 17 C 1.711847 6.243691 9.474171 4.990556 5.951909 18 C 2.538372 6.275132 8.760419 4.097125 5.467304 19 C 8.171536 11.458362 12.307587 7.973746 9.425965 20 C 3.975418 7.547005 9.488107 4.770620 6.242815 21 C 4.688143 8.632140 10.857330 6.107833 7.267406 22 C 6.059574 9.846687 11.669031 6.984531 8.201460 23 C 6.748997 10.107736 11.256063 6.766578 8.246209 24 C 6.283995 9.205374 9.943780 5.591601 7.362080 25 C 4.971911 7.896404 8.987904 4.458370 6.311262 26 C 5.204201 2.363694 3.615463 2.349699 2.869741 27 C 6.352232 3.613440 2.343382 2.640544 3.661745 28 C 7.503111 4.066477 1.344111 4.021672 4.602907 29 C 7.741096 3.611711 2.347469 4.931022 4.929354 30 C 6.834068 2.344118 3.602760 4.781272 4.368016 31 C 5.531431 1.355745 4.055088 3.669419 3.334534 32 H 8.284217 6.171274 6.163018 4.913766 3.115271 33 H 6.208581 2.657364 5.895522 4.683262 2.125866 34 H 4.138287 4.753232 5.717133 0.972631 3.451869 35 H 2.844977 2.359893 6.090176 3.348694 4.011227 36 H 2.442323 7.132996 10.547710 6.047571 6.851542 37 H 4.410412 8.649702 11.382962 6.625014 7.512724 38 H 6.752956 10.705187 12.721559 8.011335 9.059707 39 H 7.106795 9.642331 9.786812 5.758048 7.679791 40 H 4.915238 7.283066 7.966344 3.581177 5.776433 41 H 6.501203 4.497481 2.583701 2.248554 3.931500 42 H 8.765043 4.498112 2.587686 5.970729 5.889153 43 H 7.270202 2.557605 4.499306 5.745326 5.020169 44 H 3.696793 2.323868 6.411454 3.345485 2.051427 45 H 3.625086 3.890306 6.706612 2.569115 2.057795 46 H 4.223721 4.805380 5.409524 2.567571 5.213882 47 H 3.538274 4.576919 6.401251 3.903427 5.931437 48 H 4.648451 3.724788 4.678697 3.272056 5.180197 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850545 6.688255 0.000000 9 N 9.807402 12.012488 7.606788 0.000000 10 C 1.318938 1.355924 6.152418 10.863494 0.000000 11 C 2.201353 1.318697 5.760597 11.720492 2.082982 12 C 2.440382 3.587346 3.289170 9.909930 3.468117 13 C 3.198087 4.419775 2.953781 9.960425 4.223941 14 C 4.643486 5.818235 2.463229 10.008114 5.715034 15 C 5.690873 6.889069 3.133052 10.287445 6.726617 16 C 4.972011 6.463536 1.301552 8.865628 6.189308 17 C 6.463991 8.097575 2.300816 7.744370 7.716415 18 C 5.741360 7.617618 1.376351 6.843714 7.045595 19 C 8.882908 11.095943 6.465032 1.159422 9.993387 20 C 6.221066 8.289313 2.455748 5.377765 7.516391 21 C 7.229883 9.255089 3.729632 4.819519 8.483079 22 C 7.972647 10.080322 4.867821 3.501363 9.181811 23 C 7.831300 10.037015 5.070819 2.586418 9.012303 24 C 6.911206 9.155796 4.228665 3.501534 8.108918 25 C 6.047574 8.245487 2.849232 4.820586 7.316580 26 C 3.620668 4.165661 4.409836 11.310035 4.258096 27 C 4.000046 4.543611 5.167234 11.523925 4.469574 28 C 4.962187 4.962519 6.509933 12.848219 5.123905 29 C 5.549480 5.068100 7.178515 13.908208 5.571946 30 C 5.279192 4.722402 6.658334 13.739685 5.397791 31 C 4.365651 4.258246 5.336284 12.502781 4.761150 32 H 2.094545 2.144705 6.883418 10.892598 1.077444 33 H 3.224353 2.147027 6.088863 12.467557 3.140560 34 H 3.498012 5.418111 1.960795 8.143181 4.745414 35 H 5.063228 5.866531 3.314886 10.914362 6.005712 36 H 7.351608 8.954615 3.340567 7.705720 8.582431 37 H 7.625941 9.512557 4.075952 5.620156 8.859068 38 H 8.842392 10.900120 5.825734 3.483232 10.019407 39 H 7.088672 9.347322 4.861776 3.484065 8.221084 40 H 5.504959 7.690645 2.492032 5.631934 6.768340 41 H 3.954067 4.919478 4.919183 10.748852 4.542417 42 H 6.460817 5.753904 8.246986 14.916038 6.337676 43 H 6.034461 5.190974 7.413508 14.629554 6.056183 44 H 3.283841 3.899639 3.763591 10.633571 4.107116 45 H 2.618748 4.195403 2.695809 8.930753 3.814716 46 H 5.622641 7.074972 2.924573 9.531918 6.711240 47 H 6.651830 7.841352 3.442845 10.486465 7.718128 48 H 5.879565 6.795511 4.132768 11.228117 6.760849 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439417 1.547852 0.000000 14 C 4.696026 2.528880 1.560203 0.000000 15 C 5.866889 3.896907 2.549992 1.529058 0.000000 16 C 5.365665 2.892121 2.503784 1.499654 2.477765 17 C 7.054120 4.644534 4.772174 3.903883 4.682899 18 C 6.703053 4.263542 4.238303 3.656494 4.325977 19 C 10.730347 8.835831 8.880965 8.881364 9.192112 20 C 7.544471 5.242690 5.249705 4.912689 5.438162 21 C 8.531563 6.310149 6.508852 6.131031 6.725061 22 C 9.485636 7.381242 7.567788 7.321301 7.829370 23 C 9.564010 7.548552 7.584865 7.508277 7.869315 24 C 8.698236 6.686578 6.541154 6.558198 6.809109 25 C 7.652435 5.486417 5.286968 5.200037 5.508913 26 C 3.289880 2.527691 1.516852 2.516199 3.004239 27 C 4.023249 3.635921 2.525856 3.555029 3.567906 28 C 4.603716 4.771060 3.793516 4.696174 4.572017 29 C 4.615148 5.106180 4.334281 5.072599 5.081092 30 C 3.981997 4.383988 3.832053 4.406836 4.702387 31 C 3.266116 3.081881 2.546893 3.134103 3.707938 32 H 3.123194 4.454179 5.118835 6.635766 7.563474 33 H 1.077242 2.824330 3.702716 4.709136 5.898381 34 H 4.705297 2.636694 1.919509 2.479204 3.009009 35 H 4.634244 2.753522 2.157469 1.089601 2.153845 36 H 7.918678 5.584712 5.821911 4.936883 5.688581 37 H 8.707975 6.489838 6.815573 6.306848 7.009022 38 H 10.312039 8.254090 8.534787 8.253634 8.805202 39 H 9.001503 7.130689 6.869686 7.025289 7.144931 40 H 7.109810 4.979563 4.552092 4.566368 4.737712 41 H 4.532022 3.894882 2.722456 3.780313 3.654164 42 H 5.438534 6.153184 5.413634 6.115878 6.037332 43 H 4.437178 5.042145 4.676266 5.095442 5.453621 44 H 2.639070 1.086283 2.183298 2.663834 4.134529 45 H 3.272355 1.087347 2.157234 2.846542 4.213213 46 H 6.183929 4.175126 2.772159 2.157894 1.088367 47 H 6.752509 4.686126 3.498494 2.163429 1.088348 48 H 5.818469 4.236238 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598155 5.684294 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392335 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521197 4.938379 3.753457 2.446515 2.417699 25 C 4.140566 3.761335 2.479098 3.709100 1.398295 26 C 3.835224 6.191993 5.722686 10.257944 6.734673 27 C 4.828070 7.187819 6.530106 10.533946 7.362840 28 C 6.071540 8.466841 7.874729 11.876792 8.739043 29 C 6.522948 8.911683 8.507783 12.898490 9.517750 30 C 5.829227 8.135198 7.910537 12.682030 9.047039 31 C 4.500167 6.782137 6.560228 11.426212 7.714657 32 H 7.059444 8.501888 7.733263 10.105391 8.039356 33 H 5.474022 7.182327 7.017451 11.440192 8.010625 34 H 2.469943 4.213723 3.203075 7.088031 3.802404 35 H 2.117646 4.259943 4.326794 9.774062 5.691214 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718417 2.721980 4.570542 2.155825 38 H 6.851464 5.050181 4.634599 2.667579 3.396647 39 H 6.157541 5.876081 4.619404 2.667717 3.397234 40 H 3.756366 4.032715 2.677065 4.580232 2.144417 41 H 4.847865 7.102465 6.268454 9.800974 6.920215 42 H 7.580137 9.971445 9.579788 13.920790 10.586199 43 H 6.474693 8.684833 8.601676 13.554866 9.808991 44 H 3.044566 4.662524 4.599571 9.535256 5.743977 45 H 2.631891 3.929961 3.455318 7.854239 4.314608 46 H 2.745156 4.782297 4.140392 8.473095 5.014330 47 H 2.699076 4.526468 4.395799 9.382326 5.560901 48 H 3.427887 5.713594 5.374939 10.150518 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015494 9.053780 8.999349 7.884732 6.674160 27 C 8.706503 9.618782 9.369052 8.138622 7.046375 28 C 10.083494 11.000261 10.732580 9.483803 8.412459 29 C 10.820358 11.833873 11.693960 10.504732 9.356096 30 C 10.279677 11.387052 11.407485 10.316224 9.085439 31 C 8.923708 10.050478 10.126343 9.084730 7.825788 32 H 8.967005 9.530706 9.244673 8.346239 7.705360 33 H 8.978142 10.028460 10.214559 9.380170 8.252420 34 H 5.148999 6.027414 5.843899 4.703088 3.517493 35 H 6.802510 8.064230 8.377823 7.511467 6.139642 36 H 2.909789 4.235112 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286204 9.086830 8.704979 7.418130 6.423302 42 H 11.894912 12.899764 12.734082 11.525445 10.396530 43 H 10.990621 12.148205 12.253394 11.212088 9.951468 44 H 6.708067 7.877753 8.206538 7.445306 6.197482 45 H 5.310727 6.356163 6.568095 5.796513 4.630759 46 H 6.362603 7.338368 7.212601 6.061780 4.842070 47 H 6.749152 7.894658 8.044833 7.085339 5.784753 48 H 7.780637 8.868281 8.852728 7.736753 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138056 5.137030 5.711951 6.258477 6.254088 33 H 3.394577 4.308505 4.738250 4.449486 3.558660 34 H 3.181728 3.591586 4.973236 5.854998 5.614894 35 H 2.709740 3.938254 4.876730 4.949924 4.039022 36 H 7.234980 8.256502 9.528795 9.938565 9.113650 37 H 8.326337 9.154225 10.513595 11.135861 10.472989 38 H 10.034451 10.646282 12.028673 12.830229 12.335271 39 H 8.100619 8.172243 9.469095 10.584151 10.535692 40 H 5.845248 6.097175 7.445378 8.444292 8.269842 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159096 1.079826 44 H 2.899030 4.197834 5.176406 5.237197 4.263603 45 H 3.443741 4.433335 5.668833 6.124744 5.451744 46 H 3.360040 3.611662 4.716539 5.485211 5.324330 47 H 3.995923 4.610996 5.522541 5.912963 5.448124 48 H 2.664141 3.038842 3.795237 4.214877 3.949847 31 32 33 34 35 31 C 0.000000 32 H 5.716757 0.000000 33 H 2.932506 4.152789 0.000000 34 H 4.416178 5.389050 5.246783 0.000000 35 H 2.804370 7.004386 4.399141 3.488490 0.000000 36 H 7.763777 9.349364 8.016292 5.250112 5.199815 37 H 9.098924 9.416085 9.050818 5.696606 6.828914 38 H 10.984146 10.352246 10.832875 7.057456 8.936651 39 H 9.376969 8.350215 9.752594 4.963622 8.038001 40 H 7.066951 7.169718 7.724449 2.690517 5.584985 41 H 3.358331 5.064376 5.007862 3.154415 4.414023 42 H 3.376739 6.941964 5.223266 6.904349 5.947251 43 H 2.129389 6.932737 3.785507 6.532424 4.530594 44 H 2.972097 5.153431 2.541039 3.533791 2.451127 45 H 4.130979 4.682540 3.704995 2.395659 3.255608 46 H 4.353288 7.438528 6.392356 2.552606 3.054035 47 H 4.500942 8.579562 6.691689 3.836880 2.508507 48 H 3.199553 7.594931 5.775266 3.652354 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686116 2.449298 0.000000 39 H 6.304107 4.943526 4.291545 0.000000 40 H 4.768862 4.285824 4.942320 2.465972 0.000000 41 H 8.175720 8.844687 10.138025 7.347786 5.422099 42 H 10.993772 12.213861 13.900894 11.566147 9.465806 43 H 9.610534 11.099380 13.062752 11.485301 9.182113 44 H 5.522511 6.719728 8.685248 7.982802 5.776881 45 H 4.826551 5.503556 7.206819 6.318183 4.271944 46 H 5.799920 6.801972 8.358382 6.287429 3.970996 47 H 5.429648 6.936459 8.818253 7.500032 5.133419 48 H 6.718188 8.072323 9.856940 7.990553 5.625199 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657833 6.246661 4.715715 0.000000 45 H 4.478375 7.181627 6.118493 1.767061 0.000000 46 H 3.371369 6.436864 6.187914 4.651682 4.332074 47 H 4.720074 6.816391 6.074730 4.766623 4.906484 48 H 3.315715 5.103956 4.705246 4.427657 4.777049 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389039 0.0704149 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6628671701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6230146944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000009 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2978 2430. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000083 0.000005784 0.000002246 2 9 0.000002923 0.000004356 0.000002040 3 9 -0.000002814 -0.000002486 -0.000001302 4 8 -0.000001098 -0.000001358 -0.000000666 5 7 0.000004915 -0.000001207 0.000000063 6 7 0.000004778 -0.000003852 -0.000000981 7 7 0.000007439 -0.000003142 -0.000000242 8 7 -0.000001509 0.000001288 0.000000385 9 7 -0.000003727 -0.000007471 -0.000003410 10 6 0.000006300 -0.000004843 -0.000001104 11 6 0.000006441 -0.000000846 0.000000373 12 6 0.000003106 0.000000534 0.000000591 13 6 0.000000318 0.000000741 0.000000357 14 6 -0.000001168 0.000003228 0.000001122 15 6 -0.000004113 0.000003433 0.000000861 16 6 -0.000000882 0.000003184 0.000001148 17 6 -0.000000232 0.000004066 0.000001534 18 6 -0.000001067 0.000001756 0.000000547 19 6 -0.000002988 -0.000006130 -0.000002468 20 6 -0.000001645 -0.000000226 -0.000000272 21 6 -0.000000878 -0.000000001 -0.000000182 22 6 -0.000001530 -0.000001811 -0.000000859 23 6 -0.000002770 -0.000003956 -0.000001965 24 6 -0.000003458 -0.000004228 -0.000002226 25 6 -0.000002986 -0.000002350 -0.000001263 26 6 0.000000173 0.000000855 0.000000358 27 6 -0.000001259 -0.000000913 -0.000000544 28 6 -0.000001414 -0.000000788 -0.000000414 29 6 -0.000000074 0.000001011 0.000000363 30 6 0.000001396 0.000002765 0.000001189 31 6 0.000001399 0.000002689 0.000001217 32 1 0.000006694 -0.000006801 -0.000001862 33 1 0.000006961 0.000000887 0.000001205 34 1 -0.000001348 -0.000001188 -0.000000624 35 1 -0.000000145 0.000004839 0.000001852 36 1 0.000000142 0.000004952 0.000001937 37 1 0.000000192 0.000001601 0.000000657 38 1 -0.000000766 -0.000001712 -0.000000712 39 1 -0.000004457 -0.000005913 -0.000002815 40 1 -0.000003546 -0.000002552 -0.000001391 41 1 -0.000002367 -0.000002306 -0.000001187 42 1 -0.000000219 0.000001037 0.000000380 43 1 0.000002435 0.000004198 0.000001927 44 1 0.000004111 0.000002368 0.000001397 45 1 0.000003193 0.000000082 0.000000431 46 1 -0.000005138 0.000001786 0.000000083 47 1 -0.000005083 0.000005103 0.000001374 48 1 -0.000004318 0.000003540 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007471 RMS 0.000002833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000045 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= 1.02D-10 DEPred=-3.67D-12 R=-2.79D+01 Trust test=-2.79D+01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.37678392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 -0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 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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 0.000038 0.000004 NO Predicted change in Energy=-2.481857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902638 8.103267 6.707124 2 9 0 -1.697533 11.031079 3.033337 3 9 0 2.321363 9.169081 -0.074007 4 8 0 1.177218 8.315185 4.492715 5 7 0 1.079597 11.286775 4.980638 6 7 0 2.365615 11.070303 5.324523 7 7 0 2.158118 13.025402 4.211696 8 7 0 -0.480596 7.326322 6.511783 9 7 0 3.577262 4.015182 12.028431 10 6 0 2.968221 12.140226 4.843143 11 6 0 0.976814 12.448668 4.315909 12 6 0 0.046942 10.313835 5.240966 13 6 0 0.063466 9.133598 4.239661 14 6 0 -1.258228 8.319399 4.395987 15 6 0 -1.262768 7.089752 3.487160 16 6 0 -1.428026 7.895487 5.824423 17 6 0 -2.170560 7.374849 8.072367 18 6 0 -0.877253 7.027806 7.795487 19 6 0 2.820838 4.525249 11.312949 20 6 0 0.069061 6.385241 8.712452 21 6 0 -0.209564 6.270287 10.078504 22 6 0 0.686214 5.659423 10.933966 23 6 0 1.889847 5.153212 10.432473 24 6 0 2.181558 5.265180 9.070348 25 6 0 1.275846 5.875787 8.223213 26 6 0 0.192925 9.629564 2.812042 27 6 0 1.221432 9.171281 1.995192 28 6 0 1.317935 9.627581 0.693811 29 6 0 0.424516 10.533201 0.153496 30 6 0 -0.603792 11.000381 0.960253 31 6 0 -0.697577 10.542482 2.259125 32 1 0 4.028992 12.289524 4.958739 33 1 0 0.036835 12.824733 3.947856 34 1 0 0.991242 7.853597 5.328394 35 1 0 -2.085154 8.975312 4.125429 36 1 0 -2.727377 7.232254 8.982110 37 1 0 -1.127929 6.671708 10.482405 38 1 0 0.464190 5.577246 11.987850 39 1 0 3.110991 4.872943 8.683950 40 1 0 1.495161 5.957235 7.169216 41 1 0 1.937573 8.464188 2.381871 42 1 0 0.535070 10.864598 -0.868045 43 1 0 -1.328192 11.713709 0.596342 44 1 0 -0.907525 10.831546 5.209679 45 1 0 0.199290 9.921127 6.243410 46 1 0 -0.412473 6.452162 3.721725 47 1 0 -2.178400 6.518457 3.627666 48 1 0 -1.197904 7.387587 2.442191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849853 0.000000 3 F 8.626117 5.410559 0.000000 4 O 4.646907 4.215455 4.784680 0.000000 5 N 5.382719 3.401443 5.619257 3.012963 0.000000 6 N 6.202368 4.664788 5.723699 3.113658 1.348688 7 N 7.487711 4.497989 5.767591 4.819469 2.185704 8 N 2.551095 5.225490 7.390493 2.793356 4.523693 9 N 9.328336 12.568134 13.213969 9.002069 10.430043 10 C 7.364676 5.125902 5.781392 4.238093 2.077062 11 C 6.296870 3.287353 5.642239 4.142113 1.342544 12 C 3.966894 2.903663 5.893420 2.414955 1.442483 13 C 3.993461 2.856006 4.868993 1.405091 2.493540 14 C 2.844671 3.066433 5.789325 2.437370 3.822638 15 C 3.752940 3.991119 5.463654 2.909701 5.033106 16 C 1.731130 4.206511 7.104326 2.955824 4.301277 17 C 1.711847 6.243685 9.474179 4.990567 5.951931 18 C 2.538372 6.275119 8.760431 4.097133 5.467308 19 C 8.171537 11.458337 12.307617 7.973750 9.425939 20 C 3.975418 7.546987 9.488124 4.770627 6.242808 21 C 4.688141 8.632125 10.857352 6.107849 7.267416 22 C 6.059572 9.846668 11.669057 6.984545 8.201460 23 C 6.748997 10.107712 11.256090 6.766583 8.246188 24 C 6.283996 9.205348 9.943803 5.591596 7.362041 25 C 4.971913 7.896380 8.987922 4.458363 6.311228 26 C 5.204206 2.363694 3.615463 2.349699 2.869729 27 C 6.352237 3.613440 2.343382 2.640545 3.661738 28 C 7.503113 4.066477 1.344111 4.021673 4.602892 29 C 7.741097 3.611712 2.347469 4.931022 4.929331 30 C 6.834069 2.344119 3.602760 4.781272 4.367988 31 C 5.531434 1.355745 4.055088 3.669419 3.334510 32 H 8.284267 6.171219 6.162929 4.913773 3.115271 33 H 6.208566 2.657362 5.895612 4.683308 2.125866 34 H 4.138300 4.753229 5.717138 0.972631 3.451876 35 H 2.844976 2.359892 6.090173 3.348693 4.011221 36 H 2.442323 7.132990 10.547717 6.047584 6.851567 37 H 4.410408 8.649692 11.382985 6.625037 7.512753 38 H 6.752953 10.705169 12.721587 8.011353 9.059717 39 H 7.106797 9.642301 9.786835 5.758034 7.679735 40 H 4.915243 7.283041 7.966358 3.581156 5.776380 41 H 6.501209 4.497481 2.583701 2.248556 3.931502 42 H 8.765043 4.498112 2.587686 5.970729 5.889128 43 H 7.270202 2.557605 4.499306 5.745326 5.020137 44 H 3.696799 2.323874 6.411462 3.345485 2.051426 45 H 3.625135 3.890308 6.706603 2.569110 2.057797 46 H 4.223704 4.805386 5.409538 2.567567 5.213887 47 H 3.538249 4.576922 6.401255 3.903424 5.931436 48 H 4.648437 3.724798 4.678699 3.272047 5.180192 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850557 6.688254 0.000000 9 N 9.807406 12.012468 7.606791 0.000000 10 C 1.318938 1.355924 6.152429 10.863500 0.000000 11 C 2.201354 1.318697 5.760585 11.720453 2.082982 12 C 2.440383 3.587347 3.289151 9.909888 3.468117 13 C 3.198069 4.419784 2.953776 9.960416 4.223933 14 C 4.643478 5.818234 2.463231 10.008119 5.715028 15 C 5.690857 6.889075 3.133066 10.287477 6.726608 16 C 4.972029 6.463540 1.301551 8.865630 6.189322 17 C 6.464048 8.097592 2.300816 7.744369 7.716462 18 C 5.741397 7.617624 1.376351 6.843714 7.045626 19 C 8.882917 11.095927 6.465034 1.159422 9.993397 20 C 6.221095 8.289313 2.455748 5.377766 7.516418 21 C 7.229941 9.255104 3.729634 4.819519 8.483131 22 C 7.972694 10.080330 4.867822 3.501363 9.181856 23 C 7.831314 10.037003 5.070821 2.586419 9.012318 24 C 6.911189 9.155768 4.228667 3.501534 8.108906 25 C 6.047561 8.245463 2.849233 4.820587 7.316570 26 C 3.620618 4.165661 4.409835 11.310033 4.258059 27 C 3.999986 4.543625 5.167240 11.523940 4.469535 28 C 4.962114 4.962521 6.509939 12.848237 5.123846 29 C 5.549402 5.068079 7.178519 13.908216 5.571872 30 C 5.279121 4.722366 6.658332 13.739679 5.397718 31 C 4.365594 4.258218 5.336279 12.502769 4.761094 32 H 2.094546 2.144705 6.883438 10.892628 1.077444 33 H 3.224353 2.147026 6.088841 12.467498 3.140560 34 H 3.498016 5.418134 1.960800 8.143183 4.745430 35 H 5.063216 5.866518 3.314885 10.914362 6.005697 36 H 7.351675 8.954635 3.340567 7.705719 8.582487 37 H 7.626024 9.512588 4.075954 5.620156 8.859143 38 H 8.842455 10.900137 5.825736 3.483232 10.019467 39 H 7.088625 9.347279 4.861777 3.484066 8.221045 40 H 5.504912 7.690607 2.492034 5.631934 6.768302 41 H 3.954018 4.919509 4.919193 10.748877 4.542395 42 H 6.460736 5.753879 8.246990 14.916049 6.337596 43 H 6.034392 5.190923 7.413504 14.629541 6.056105 44 H 3.283845 3.899633 3.763555 10.633510 4.107116 45 H 2.618763 4.195401 2.695790 8.930697 3.814725 46 H 5.622630 7.074991 2.924589 9.531958 6.711241 47 H 6.651819 7.841353 3.442864 10.486509 7.718121 48 H 5.879533 6.795513 4.132779 11.228148 6.760825 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439434 1.547852 0.000000 14 C 4.696029 2.528880 1.560203 0.000000 15 C 5.866902 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892121 2.503785 1.499654 2.477765 17 C 7.054118 4.644544 4.772181 3.903882 4.682893 18 C 6.703042 4.263532 4.238303 3.656495 4.325984 19 C 10.730310 8.835791 8.880957 8.881369 9.192142 20 C 7.544452 5.242667 5.249701 4.912692 5.438178 21 C 8.531553 6.310139 6.508855 6.131033 6.725071 22 C 9.485619 7.381224 7.567788 7.321304 7.829386 23 C 9.563978 7.548515 7.584858 7.508282 7.869342 24 C 8.698195 6.686529 6.541140 6.558203 6.809143 25 C 7.652398 5.486371 5.286954 5.200041 5.508944 26 C 3.289901 2.527689 1.516852 2.516200 3.004242 27 C 4.023287 3.635919 2.525856 3.555029 3.567910 28 C 4.603748 4.771057 3.793516 4.696175 4.572023 29 C 4.615163 5.106177 4.334281 5.072601 5.081101 30 C 3.981995 4.383983 3.832053 4.406838 4.702396 31 C 3.266113 3.081877 2.546893 3.134104 3.707945 32 H 3.123195 4.454180 5.118822 6.635758 7.563458 33 H 1.077242 2.824331 3.702747 4.709145 5.898408 34 H 4.705317 2.636687 1.919508 2.479207 3.009013 35 H 4.634235 2.753525 2.157469 1.089601 2.153844 36 H 7.918677 5.584725 5.821919 4.936882 5.688573 37 H 8.707979 6.489846 6.815584 6.306850 7.009022 38 H 10.312027 8.254079 8.534791 8.253637 8.805214 39 H 9.001450 7.130627 6.869665 7.025295 7.144972 40 H 7.109765 4.979504 4.552069 4.566374 4.737753 41 H 4.532068 3.894882 2.722456 3.780313 3.654164 42 H 5.438547 6.153180 5.413634 6.115880 6.037342 43 H 4.437161 5.042140 4.676266 5.095443 5.453631 44 H 2.639061 1.086283 2.183297 2.663826 4.134525 45 H 3.272349 1.087347 2.157234 2.846553 4.213218 46 H 6.183952 4.175126 2.772161 2.157894 1.088367 47 H 6.752515 4.686127 3.498494 2.163429 1.088348 48 H 5.818485 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715910 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014987 2.496360 3.708416 1.398908 22 C 5.964681 4.392332 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521199 4.938380 3.753458 2.446515 2.417699 25 C 4.140568 3.761336 2.479099 3.709100 1.398295 26 C 3.835225 6.191997 5.722688 10.257943 6.734673 27 C 4.828073 7.187826 6.530114 10.533960 7.362850 28 C 6.071543 8.466846 7.874737 11.876809 8.739054 29 C 6.522949 8.911685 8.507786 12.898498 9.517755 30 C 5.829227 8.135197 7.910535 12.682025 9.047035 31 C 4.500166 6.782136 6.560224 11.426201 7.714650 32 H 7.059463 8.501950 7.733309 10.105424 8.039401 33 H 5.474010 7.182299 7.017420 11.440136 8.010585 34 H 2.469951 4.213737 3.203085 7.088034 3.802412 35 H 2.117645 4.259941 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934316 37 H 4.825400 2.718413 2.721980 4.570542 2.155825 38 H 6.851464 5.050177 4.634599 2.667579 3.396648 39 H 6.157544 5.876083 4.619404 2.667718 3.397234 40 H 3.756370 4.032719 2.677067 4.580232 2.144418 41 H 4.847870 7.102476 6.268467 9.800998 6.920232 42 H 7.580138 9.971447 9.579792 13.920801 10.586205 43 H 6.474691 8.684829 8.601670 13.554855 9.808983 44 H 3.044548 4.662510 4.599540 9.535197 5.743934 45 H 2.631905 3.929988 3.455314 7.854186 4.314582 46 H 2.745155 4.782291 4.140401 8.473133 5.014351 47 H 2.699077 4.526459 4.395810 9.382368 5.560924 48 H 3.427887 5.713589 5.374945 10.150547 6.475034 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015499 9.053784 8.999348 7.884726 6.674154 27 C 8.706518 9.618798 9.369065 8.138630 7.046381 28 C 10.083508 11.000278 10.732596 9.483815 8.412468 29 C 10.820365 11.833881 11.693967 10.504737 9.356100 30 C 10.279675 11.387049 11.407480 10.316217 9.085433 31 C 8.923705 10.050473 10.126333 9.084717 7.825777 32 H 8.967083 9.530778 9.244710 8.346241 7.705363 33 H 8.978103 10.028414 10.214507 9.380117 8.252374 34 H 5.149015 6.027427 5.843903 4.703081 3.517486 35 H 6.802507 8.064228 8.377822 7.511467 6.139642 36 H 2.909784 4.235108 5.267327 5.289122 4.294383 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151065 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286227 9.086854 8.705001 7.418147 6.423315 42 H 11.894920 12.899773 12.734091 11.525452 10.396535 43 H 10.990614 12.148197 12.253383 11.212076 9.951458 44 H 6.708033 7.877710 8.206483 7.445242 6.197423 45 H 5.310720 6.356141 6.568048 5.796448 4.630698 46 H 6.362617 7.338389 7.212634 6.061822 4.842109 47 H 6.749164 7.894679 8.044870 7.085387 5.784797 48 H 7.780646 8.868296 8.852754 7.736784 6.467239 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138006 5.136969 5.711864 6.258377 6.253996 33 H 3.394635 4.308583 4.738334 4.449560 3.558713 34 H 3.181729 3.591590 4.973239 5.855000 5.614894 35 H 2.709738 3.938252 4.876728 4.949921 4.039020 36 H 7.234985 8.256509 9.528800 9.938567 9.113649 37 H 8.326347 9.154242 10.513611 11.135870 10.472990 38 H 10.034457 10.646301 12.028691 12.830238 12.335270 39 H 8.100609 8.172247 9.469105 10.584154 10.535683 40 H 5.845237 6.097176 7.445383 8.444293 8.269834 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899037 4.197841 5.176414 5.237206 4.263611 45 H 3.443739 4.433328 5.668825 6.124738 5.451741 46 H 3.360047 3.611671 4.716552 5.485225 5.324343 47 H 3.995925 4.610998 5.522546 5.912970 5.448131 48 H 2.664143 3.038842 3.795241 4.214887 3.949860 31 32 33 34 35 31 C 0.000000 32 H 5.716689 0.000000 33 H 2.932549 4.152789 0.000000 34 H 4.416178 5.389065 5.246806 0.000000 35 H 2.804369 7.004369 4.399137 3.488493 0.000000 36 H 7.763777 9.349440 8.016259 5.250127 5.199812 37 H 9.098925 9.416187 9.050786 5.696629 6.828910 38 H 10.984142 10.352337 10.832830 7.057472 8.936648 39 H 9.376953 8.350186 9.752538 4.963607 8.038002 40 H 7.066937 7.169686 7.724404 2.690493 5.584988 41 H 3.358331 5.064334 5.007940 3.154419 4.414020 42 H 3.376739 6.941853 5.223339 6.904352 5.947248 43 H 2.129389 6.932640 3.785541 6.532424 4.530593 44 H 2.972104 5.153433 2.541024 3.533778 2.451125 45 H 4.130978 4.682553 3.704981 2.395646 3.255625 46 H 4.353298 7.438522 6.392392 2.552611 3.054035 47 H 4.500947 8.579551 6.691704 3.836887 2.508506 48 H 3.199563 7.594896 5.775307 3.652355 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263478 0.000000 38 H 4.686110 2.449297 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768866 4.285825 4.942320 2.465971 0.000000 41 H 8.175731 8.844713 10.138053 7.347799 5.422105 42 H 10.993773 12.213870 13.900905 11.566154 9.465810 43 H 9.610529 11.099376 13.062744 11.485288 9.182103 44 H 5.522500 6.719708 8.685211 7.982731 5.776816 45 H 4.826582 5.503573 7.206807 6.318101 4.271866 46 H 5.799911 6.801976 8.358399 6.287480 3.971047 47 H 5.429636 6.936456 8.818267 7.500092 5.133478 48 H 6.718180 8.072324 9.856952 7.990592 5.625235 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657839 6.246671 4.715724 0.000000 45 H 4.478368 7.181621 6.118491 1.767061 0.000000 46 H 3.371376 6.436880 6.187927 4.651676 4.332074 47 H 4.720075 6.816398 6.074737 4.766616 4.906494 48 H 3.315709 5.103967 4.705260 4.427659 4.777053 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6634011246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6235486356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000025 -0.000014 0.000015 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2549 453. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000165 0.000005764 0.000002277 2 9 0.000002945 0.000004316 0.000002027 3 9 -0.000002823 -0.000002482 -0.000001283 4 8 -0.000001074 -0.000001381 -0.000000666 5 7 0.000004712 -0.000001348 0.000000045 6 7 0.000004485 -0.000003683 -0.000000791 7 7 0.000007593 -0.000003121 -0.000000468 8 7 -0.000001392 0.000001297 0.000000257 9 7 -0.000003630 -0.000007573 -0.000003330 10 6 0.000006344 -0.000004711 -0.000001125 11 6 0.000006585 -0.000001076 0.000000501 12 6 0.000003303 0.000000696 0.000000629 13 6 0.000000141 0.000000828 0.000000315 14 6 -0.000001140 0.000003168 0.000001077 15 6 -0.000004099 0.000003416 0.000000794 16 6 -0.000000962 0.000003307 0.000001123 17 6 -0.000000266 0.000004180 0.000001627 18 6 -0.000001148 0.000001713 0.000000536 19 6 -0.000003350 -0.000005848 -0.000002809 20 6 -0.000001631 -0.000000239 -0.000000277 21 6 -0.000000846 -0.000000001 -0.000000076 22 6 -0.000001314 -0.000001915 -0.000000881 23 6 -0.000002674 -0.000004037 -0.000001864 24 6 -0.000003461 -0.000004285 -0.000001982 25 6 -0.000002962 -0.000002386 -0.000001259 26 6 0.000000141 0.000000813 0.000000312 27 6 -0.000001397 -0.000000847 -0.000000425 28 6 -0.000001325 -0.000000806 -0.000000551 29 6 -0.000000137 0.000001021 0.000000419 30 6 0.000001294 0.000002766 0.000001300 31 6 0.000001517 0.000002577 0.000001175 32 1 0.000006682 -0.000006809 -0.000001821 33 1 0.000006956 0.000000901 0.000001148 34 1 -0.000001365 -0.000001209 -0.000000632 35 1 -0.000000082 0.000004804 0.000001863 36 1 0.000000130 0.000004925 0.000001929 37 1 0.000000184 0.000001629 0.000000640 38 1 -0.000000763 -0.000001687 -0.000000777 39 1 -0.000004512 -0.000005919 -0.000002821 40 1 -0.000003573 -0.000002553 -0.000001444 41 1 -0.000002321 -0.000002327 -0.000001162 42 1 -0.000000204 0.000001033 0.000000353 43 1 0.000002448 0.000004186 0.000001902 44 1 0.000004201 0.000002404 0.000001457 45 1 0.000003163 0.000000053 0.000000391 46 1 -0.000005139 0.000001783 0.000000079 47 1 -0.000005087 0.000005124 0.000001392 48 1 -0.000004314 0.000003539 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007593 RMS 0.000002834 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 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= -1.09D-10 DEPred=-2.48D-11 R= 4.38D+00 Trust test= 4.38D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-5.59043768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221175D-03 Quartic linear search produced a step of -0.07619. Iteration 1 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 -0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 -0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 -0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 0.00000 -0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 -0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 -0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 -0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 -0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94836 -0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 -0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 -0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 -0.00000 0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 0.00000 -0.00000 0.00000 0.00000 2.77038 R32 2.69663 -0.00000 -0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 0.00000 -0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 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1.85417 -0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 -0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 -0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 -0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 -0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 -0.00000 0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 -0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 -0.00000 -0.00000 1.87797 A17 1.88565 -0.00000 -0.00000 0.00000 0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 0.00000 -0.00000 0.00000 0.00000 1.89601 A20 1.89841 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 0.00000 0.00537 D101 3.13377 -0.00000 -0.00000 0.00000 0.00000 3.13377 D102 -0.00905 -0.00000 -0.00000 0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D105 0.02860 -0.00000 0.00000 -0.00000 0.00000 0.02860 D106 -3.13393 0.00000 0.00000 -0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 -0.00000 0.00000 0.00000 0.00117 D109 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 -0.00000 0.00000 0.00000 -0.00131 D111 0.00093 0.00000 -0.00000 0.00000 0.00000 0.00093 D112 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D115 0.00434 0.00000 0.00000 0.00000 0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D118 3.13429 0.00000 -0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12270 0.00000 -0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 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 0.000010 0.000004 NO Predicted change in Energy=-1.712748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902635 8.103274 6.707130 2 9 0 -1.697534 11.031073 3.033331 3 9 0 2.321375 9.169077 -0.073998 4 8 0 1.177220 8.315190 4.492723 5 7 0 1.079591 11.286785 4.980633 6 7 0 2.365610 11.070318 5.324517 7 7 0 2.158105 13.025414 4.211685 8 7 0 -0.480595 7.326326 6.511787 9 7 0 3.577257 4.015157 12.028421 10 6 0 2.968212 12.140242 4.843133 11 6 0 0.976804 12.448676 4.315902 12 6 0 0.046940 10.313843 5.240966 13 6 0 0.063467 9.133601 4.239664 14 6 0 -1.258227 8.319402 4.395991 15 6 0 -1.262766 7.089754 3.487166 16 6 0 -1.428025 7.895493 5.824428 17 6 0 -2.170558 7.374855 8.072372 18 6 0 -0.877252 7.027810 7.795491 19 6 0 2.820835 4.525230 11.312942 20 6 0 0.069062 6.385241 8.712454 21 6 0 -0.209559 6.270288 10.078507 22 6 0 0.686217 5.659419 10.933965 23 6 0 1.889845 5.153200 10.432469 24 6 0 2.181553 5.265166 9.070343 25 6 0 1.275842 5.875779 8.223210 26 6 0 0.192929 9.629563 2.812044 27 6 0 1.221439 9.171280 1.995198 28 6 0 1.317943 9.627576 0.693816 29 6 0 0.424523 10.533192 0.153496 30 6 0 -0.603788 11.000371 0.960249 31 6 0 -0.697575 10.542476 2.259122 32 1 0 4.028983 12.289544 4.958728 33 1 0 0.036822 12.824737 3.947849 34 1 0 0.991242 7.853605 5.328403 35 1 0 -2.085153 8.975315 4.125432 36 1 0 -2.727375 7.232259 8.982115 37 1 0 -1.127921 6.671715 10.482411 38 1 0 0.464197 5.577244 11.987851 39 1 0 3.110982 4.872922 8.683942 40 1 0 1.495154 5.957225 7.169213 41 1 0 1.937581 8.464191 2.381882 42 1 0 0.535079 10.864586 -0.868046 43 1 0 -1.328190 11.713697 0.596334 44 1 0 -0.907529 10.831550 5.209676 45 1 0 0.199289 9.921139 6.243411 46 1 0 -0.412472 6.452164 3.721733 47 1 0 -2.178399 6.518459 3.627672 48 1 0 -1.197901 7.387587 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849853 0.000000 3 F 8.626118 5.410559 0.000000 4 O 4.646905 4.215454 4.784679 0.000000 5 N 5.382719 3.401441 5.619254 3.012966 0.000000 6 N 6.202369 4.664784 5.723691 3.113661 1.348688 7 N 7.487710 4.497985 5.767588 4.819474 2.185705 8 N 2.551095 5.225490 7.390490 2.793353 4.523698 9 N 9.328336 12.568140 13.213957 9.002067 10.430063 10 C 7.364676 5.125898 5.781384 4.238097 2.077062 11 C 6.296868 3.287350 5.642240 4.142118 1.342544 12 C 3.966894 2.903663 5.893419 2.414956 1.442483 13 C 3.993460 2.856005 4.868993 1.405091 2.493540 14 C 2.844671 3.066430 5.789326 2.437370 3.822638 15 C 3.752940 3.991114 5.463657 2.909702 5.033106 16 C 1.731130 4.206510 7.104326 2.955822 4.301278 17 C 1.711847 6.243687 9.474178 4.990565 5.951934 18 C 2.538372 6.275121 8.760428 4.097130 5.467314 19 C 8.171536 11.458342 12.307606 7.973748 9.425958 20 C 3.975418 7.546990 9.488119 4.770624 6.242819 21 C 4.688142 8.632129 10.857346 6.107844 7.267425 22 C 6.059573 9.846673 11.669049 6.984541 8.201473 23 C 6.748997 10.107717 11.256080 6.766580 8.246205 24 C 6.283995 9.205352 9.943794 5.591595 7.362061 25 C 4.971912 7.896383 8.987915 4.458362 6.311244 26 C 5.204207 2.363694 3.615463 2.349699 2.869728 27 C 6.352238 3.613440 2.343382 2.640544 3.661735 28 C 7.503114 4.066477 1.344111 4.021673 4.602889 29 C 7.741098 3.611712 2.347469 4.931022 4.929328 30 C 6.834070 2.344119 3.602761 4.781272 4.367985 31 C 5.531435 1.355745 4.055088 3.669418 3.334507 32 H 8.284268 6.171215 6.162918 4.913777 3.115271 33 H 6.208563 2.657361 5.895616 4.683312 2.125866 34 H 4.138297 4.753229 5.717138 0.972631 3.451880 35 H 2.844977 2.359889 6.090176 3.348693 4.011217 36 H 2.442323 7.132994 10.547717 6.047581 6.851571 37 H 4.410410 8.649697 11.382980 6.625032 7.512758 38 H 6.752955 10.705175 12.721579 8.011348 9.059728 39 H 7.106796 9.642305 9.786825 5.758034 7.679758 40 H 4.915241 7.283043 7.966351 3.581157 5.776399 41 H 6.501209 4.497480 2.583701 2.248555 3.931500 42 H 8.765045 4.498112 2.587686 5.970729 5.889125 43 H 7.270204 2.557605 4.499306 5.745326 5.020134 44 H 3.696797 2.323875 6.411462 3.345485 2.051425 45 H 3.625135 3.890309 6.706601 2.569111 2.057797 46 H 4.223704 4.805382 5.409539 2.567569 5.213890 47 H 3.538250 4.576916 6.401258 3.903425 5.931436 48 H 4.648438 3.724791 4.678702 3.272049 5.180191 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850564 6.688259 0.000000 9 N 9.807432 12.012497 7.606790 0.000000 10 C 1.318938 1.355924 6.152436 10.863530 0.000000 11 C 2.201353 1.318697 5.760590 11.720475 2.082982 12 C 2.440383 3.587347 3.289154 9.909900 3.468117 13 C 3.198068 4.419785 2.953775 9.960418 4.223933 14 C 4.643478 5.818233 2.463231 10.008118 5.715028 15 C 5.690858 6.889075 3.133065 10.287468 6.726608 16 C 4.972031 6.463541 1.301551 8.865629 6.189324 17 C 6.464053 8.097595 2.300816 7.744370 7.716467 18 C 5.741406 7.617632 1.376351 6.843714 7.045635 19 C 8.882941 11.095953 6.465034 1.159422 9.993425 20 C 6.221109 8.289326 2.455748 5.377766 7.516432 21 C 7.229952 9.255115 3.729633 4.819519 8.483144 22 C 7.972710 10.080347 4.867822 3.501363 9.181874 23 C 7.831336 10.037025 5.070820 2.586418 9.012342 24 C 6.911214 9.155793 4.228666 3.501534 8.108933 25 C 6.047583 8.245484 2.849233 4.820586 7.316593 26 C 3.620613 4.165659 4.409834 11.310032 4.258055 27 C 3.999980 4.543623 5.167238 11.523933 4.469529 28 C 4.962106 4.962517 6.509937 12.848230 5.123838 29 C 5.549395 5.068074 7.178517 13.908212 5.571864 30 C 5.279115 4.722360 6.658331 13.739679 5.397711 31 C 4.365588 4.258214 5.336278 12.502771 4.761089 32 H 2.094546 2.144705 6.883445 10.892662 1.077444 33 H 3.224353 2.147026 6.088844 12.467518 3.140560 34 H 3.498021 5.418140 1.960797 8.143180 4.745436 35 H 5.063213 5.866513 3.314885 10.914361 6.005694 36 H 7.351682 8.954639 3.340567 7.705719 8.582493 37 H 7.626030 9.512595 4.075953 5.620156 8.859150 38 H 8.842469 10.900152 5.825735 3.483232 10.019483 39 H 7.088655 9.347308 4.861776 3.484066 8.221078 40 H 5.504936 7.690629 2.492033 5.631934 6.768327 41 H 3.954012 4.919509 4.919190 10.748867 4.542391 42 H 6.460727 5.753873 8.246988 14.916044 6.337587 43 H 6.034385 5.190917 7.413503 14.629543 6.056098 44 H 3.283845 3.899633 3.763557 10.633523 4.107116 45 H 2.618764 4.195402 2.695797 8.930713 3.814726 46 H 5.622634 7.074994 2.924586 9.531946 6.711245 47 H 6.651821 7.841352 3.442863 10.486500 7.718121 48 H 5.879532 6.795510 4.132777 11.228139 6.760823 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439436 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866901 3.896908 2.549992 1.529058 0.000000 16 C 5.365662 2.892121 2.503784 1.499654 2.477765 17 C 7.054121 4.644546 4.772181 3.903883 4.682893 18 C 6.703048 4.263536 4.238303 3.656495 4.325982 19 C 10.730331 8.835803 8.880958 8.881368 9.192135 20 C 7.544462 5.242674 5.249701 4.912691 5.438174 21 C 8.531562 6.310145 6.508855 6.131033 6.725068 22 C 9.485632 7.381231 7.567789 7.321303 7.829381 23 C 9.563996 7.548526 7.584859 7.508280 7.869335 24 C 8.698215 6.686541 6.541141 6.558202 6.809135 25 C 7.652415 5.486382 5.286955 5.200039 5.508937 26 C 3.289901 2.527689 1.516851 2.516200 3.004241 27 C 4.023287 3.635919 2.525856 3.555030 3.567911 28 C 4.603748 4.771057 3.793516 4.696176 4.572024 29 C 4.615162 5.106176 4.334281 5.072601 5.081099 30 C 3.981993 4.383983 3.832052 4.406837 4.702392 31 C 3.266112 3.081877 2.546892 3.134102 3.707941 32 H 3.123195 4.454180 5.118822 6.635758 7.563459 33 H 1.077242 2.824331 3.702749 4.709143 5.898406 34 H 4.705322 2.636688 1.919508 2.479208 3.009016 35 H 4.634231 2.753523 2.157469 1.089601 2.153844 36 H 7.918680 5.584727 5.821919 4.936883 5.688572 37 H 8.707983 6.489849 6.815583 6.306850 7.009022 38 H 10.312039 8.254086 8.534791 8.253637 8.805210 39 H 9.001474 7.130642 6.869668 7.025292 7.144963 40 H 7.109783 4.979516 4.552071 4.566372 4.737744 41 H 4.532069 3.894881 2.722456 3.780315 3.654169 42 H 5.438546 6.153179 5.413633 6.115880 6.037340 43 H 4.437159 5.042140 4.676265 5.095441 5.453626 44 H 2.639060 1.086283 2.183297 2.663824 4.134522 45 H 3.272348 1.087347 2.157235 2.846554 4.213221 46 H 6.183954 4.175128 2.772162 2.157894 1.088367 47 H 6.752513 4.686127 3.498495 2.163429 1.088348 48 H 5.818483 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684295 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714142 3.014988 2.496360 3.708415 1.398908 22 C 5.964681 4.392333 3.763901 2.446753 2.417190 23 C 6.305750 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938380 3.753458 2.446515 2.417699 25 C 4.140567 3.761336 2.479099 3.709100 1.398295 26 C 3.835224 6.191997 5.722687 10.257941 6.734672 27 C 4.828073 7.187825 6.530112 10.533954 7.362847 28 C 6.071543 8.466846 7.874735 11.876803 8.739050 29 C 6.522949 8.911686 8.507785 12.898494 9.517753 30 C 5.829226 8.135198 7.910535 12.682024 9.047035 31 C 4.500165 6.782137 6.560224 11.426202 7.714651 32 H 7.059465 8.501956 7.733318 10.105455 8.039417 33 H 5.474009 7.182300 7.017424 11.440154 8.010594 34 H 2.469949 4.213733 3.203081 7.088031 3.802408 35 H 2.117645 4.259942 4.326792 9.774061 5.691212 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825401 2.718415 2.721980 4.570542 2.155825 38 H 6.851464 5.050179 4.634599 2.667579 3.396647 39 H 6.157543 5.876082 4.619404 2.667717 3.397234 40 H 3.756368 4.032717 2.677066 4.580232 2.144417 41 H 4.847870 7.102474 6.268464 9.800989 6.920227 42 H 7.580138 9.971448 9.579791 13.920796 10.586202 43 H 6.474691 8.684831 8.601671 13.554857 9.808984 44 H 3.044547 4.662512 4.599543 9.535209 5.743940 45 H 2.631908 3.929992 3.455321 7.854201 4.314592 46 H 2.745154 4.782289 4.140398 8.473122 5.014345 47 H 2.699077 4.526460 4.395809 9.382359 5.560920 48 H 3.427888 5.713589 5.374943 10.150539 6.475031 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015498 9.053783 8.999346 7.884725 6.674153 27 C 8.706514 9.618793 9.369060 8.138625 7.046377 28 C 10.083505 11.000273 10.732590 9.483809 8.412463 29 C 10.820363 11.833878 11.693964 10.504733 9.356096 30 C 10.279676 11.387050 11.407479 10.316217 9.085432 31 C 8.923706 10.050474 10.126335 9.084718 7.825777 32 H 8.967096 9.530798 9.244737 8.346272 7.705388 33 H 8.978111 10.028425 10.214523 9.380134 8.252388 34 H 5.149010 6.027422 5.843900 4.703080 3.517485 35 H 6.802508 8.064229 8.377822 7.511466 6.139641 36 H 2.909786 4.235110 5.267327 5.289121 4.294382 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079649 41 H 8.286221 9.086847 8.704993 7.418139 6.423309 42 H 11.894918 12.899770 12.734087 11.525448 10.396531 43 H 10.990616 12.148199 12.253385 11.212077 9.951458 44 H 6.708039 7.877719 8.206494 7.445254 6.197432 45 H 5.310728 6.356151 6.568062 5.796464 4.630713 46 H 6.362612 7.338383 7.212625 6.061811 4.842099 47 H 6.749162 7.894675 8.044862 7.085378 5.784790 48 H 7.780643 8.868292 8.852747 7.736776 6.467232 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138002 5.136962 5.711854 6.258367 6.253988 33 H 3.394638 4.308586 4.738338 4.449563 3.558715 34 H 3.181728 3.591589 4.973239 5.855000 5.614894 35 H 2.709739 3.938254 4.876730 4.949922 4.039020 36 H 7.234986 8.256509 9.528801 9.938568 9.113651 37 H 8.326346 9.154239 10.513608 11.135868 10.472991 38 H 10.034456 10.646296 12.028686 12.830236 12.335271 39 H 8.100608 8.172242 9.469098 10.584150 10.535681 40 H 5.845236 6.097172 7.445378 8.444289 8.269832 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899038 4.197841 5.176415 5.237207 4.263612 45 H 3.443739 4.433327 5.668824 6.124737 5.451741 46 H 3.360046 3.611673 4.716552 5.485223 5.324340 47 H 3.995924 4.611000 5.522547 5.912967 5.448126 48 H 2.664142 3.038844 3.795242 4.214884 3.949855 31 32 33 34 35 31 C 0.000000 32 H 5.716683 0.000000 33 H 2.932551 4.152789 0.000000 34 H 4.416177 5.389071 5.246809 0.000000 35 H 2.804368 7.004366 4.399132 3.488493 0.000000 36 H 7.763779 9.349446 8.016261 5.250123 5.199814 37 H 9.098926 9.416195 9.050790 5.696623 6.828912 38 H 10.984144 10.352355 10.832841 7.057467 8.936649 39 H 9.376953 8.350223 9.752558 4.963608 8.038001 40 H 7.066936 7.169714 7.724419 2.690495 5.584986 41 H 3.358331 5.064328 5.007944 3.154419 4.414023 42 H 3.376739 6.941841 5.223342 6.904352 5.947250 43 H 2.129389 6.932631 3.785542 6.532423 4.530592 44 H 2.972105 5.153433 2.541024 3.533778 2.451120 45 H 4.130978 4.682554 3.704981 2.395648 3.255624 46 H 4.353295 7.438527 6.392393 2.552614 3.054035 47 H 4.500942 8.579552 6.691701 3.836890 2.508506 48 H 3.199558 7.594895 5.775304 3.652357 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263481 0.000000 38 H 4.686113 2.449298 0.000000 39 H 6.304109 4.943526 4.291545 0.000000 40 H 4.768864 4.285825 4.942320 2.465971 0.000000 41 H 8.175729 8.844707 10.138045 7.347791 5.422100 42 H 10.993774 12.213869 13.900902 11.566148 9.465805 43 H 9.610532 11.099378 13.062747 11.485288 9.182101 44 H 5.522503 6.719712 8.685219 7.982744 5.776826 45 H 4.826587 5.503577 7.206816 6.318120 4.271884 46 H 5.799909 6.801973 8.358393 6.287468 3.971035 47 H 5.429636 6.936457 8.818264 7.500080 5.133467 48 H 6.718180 8.072324 9.856948 7.990581 5.625226 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246672 4.715725 0.000000 45 H 4.478366 7.181620 6.118491 1.767061 0.000000 46 H 3.371380 6.436878 6.187923 4.651675 4.332078 47 H 4.720080 6.816396 6.074731 4.766613 4.906497 48 H 3.315714 5.103964 4.705254 4.427656 4.777055 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389044 0.0704149 0.0657450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633332520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234807601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000002 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1298. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3443 3302. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 2 cycles NFock= 2 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 0.000000154 0.000005840 0.000002268 2 9 0.000002968 0.000004353 0.000002006 3 9 -0.000002755 -0.000002522 -0.000001368 4 8 -0.000001066 -0.000001270 -0.000000595 5 7 0.000004783 -0.000001085 0.000000029 6 7 0.000004424 -0.000003837 -0.000000816 7 7 0.000007455 -0.000003025 -0.000000306 8 7 -0.000001530 0.000001261 0.000000255 9 7 -0.000003731 -0.000007445 -0.000003402 10 6 0.000006465 -0.000004758 -0.000001122 11 6 0.000006498 -0.000001342 0.000000415 12 6 0.000003340 0.000000719 0.000000582 13 6 0.000000130 0.000000893 0.000000131 14 6 -0.000001079 0.000003267 0.000001167 15 6 -0.000004086 0.000003430 0.000000852 16 6 -0.000000955 0.000003163 0.000001141 17 6 -0.000000267 0.000004049 0.000001542 18 6 -0.000001086 0.000001767 0.000000591 19 6 -0.000002960 -0.000006163 -0.000002473 20 6 -0.000001643 -0.000000227 -0.000000279 21 6 -0.000000838 -0.000000019 -0.000000099 22 6 -0.000001497 -0.000001844 -0.000000863 23 6 -0.000002845 -0.000003922 -0.000001915 24 6 -0.000003435 -0.000004225 -0.000002203 25 6 -0.000002979 -0.000002375 -0.000001324 26 6 0.000000058 0.000000928 0.000000256 27 6 -0.000001482 -0.000000852 -0.000000321 28 6 -0.000001399 -0.000000772 -0.000000492 29 6 -0.000000106 0.000001052 0.000000343 30 6 0.000001281 0.000002769 0.000001395 31 6 0.000001638 0.000002463 0.000001201 32 1 0.000006718 -0.000006814 -0.000001853 33 1 0.000007017 0.000000916 0.000001196 34 1 -0.000001360 -0.000001260 -0.000000656 35 1 -0.000000117 0.000004747 0.000001870 36 1 0.000000136 0.000004951 0.000001950 37 1 0.000000165 0.000001615 0.000000651 38 1 -0.000000764 -0.000001705 -0.000000748 39 1 -0.000004443 -0.000005911 -0.000002823 40 1 -0.000003552 -0.000002543 -0.000001397 41 1 -0.000002339 -0.000002333 -0.000001210 42 1 -0.000000203 0.000001033 0.000000353 43 1 0.000002448 0.000004207 0.000001891 44 1 0.000004224 0.000002392 0.000001478 45 1 0.000003165 0.000000006 0.000000356 46 1 -0.000005143 0.000001790 0.000000071 47 1 -0.000005076 0.000005105 0.000001388 48 1 -0.000004328 0.000003533 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007455 RMS 0.000002835 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 0.000000058 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= -1.32D-11 DEPred=-1.71D-12 R= 7.70D+00 Trust test= 7.70D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-5.60171559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 -0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 -0.00000 -0.00000 2.94835 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 0.00000 0.00000 0.00000 0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 0.00000 0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 0.00000 0.00000 -0.00000 -0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 -0.00000 0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 -0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 0.00000 -0.00000 -0.00000 2.01149 A10 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 0.00000 0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A27 1.94188 -0.00000 0.00000 -0.00000 -0.00000 1.94188 A28 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89858 -0.00000 0.00000 0.00000 0.00000 1.89858 A37 1.89719 -0.00000 0.00000 0.00000 0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 -0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A41 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A44 2.24844 0.00000 0.00000 0.00000 0.00000 2.24844 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09873 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A55 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A56 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A59 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A65 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A66 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A67 2.13465 -0.00000 0.00000 0.00000 0.00000 2.13465 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A71 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A72 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A76 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A77 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13288 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12105 D5 1.24438 0.00000 0.00000 0.00000 0.00000 1.24438 D6 -0.85039 0.00000 0.00000 0.00000 0.00000 -0.85039 D7 -2.93370 0.00000 0.00000 0.00000 0.00000 -2.93370 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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-0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.612786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902644 8.103258 6.707122 2 9 0 -1.697537 11.031084 3.033335 3 9 0 2.321348 9.169072 -0.074014 4 8 0 1.177213 8.315189 4.492713 5 7 0 1.079605 11.286769 4.980646 6 7 0 2.365613 11.070294 5.324566 7 7 0 2.158156 13.025377 4.211703 8 7 0 -0.480599 7.326325 6.511782 9 7 0 3.577277 4.015209 12.028431 10 6 0 2.968238 12.140206 4.843184 11 6 0 0.976846 12.448652 4.315897 12 6 0 0.046938 10.313840 5.240965 13 6 0 0.063460 9.133602 4.239659 14 6 0 -1.258234 8.319403 4.395986 15 6 0 -1.262775 7.089757 3.487158 16 6 0 -1.428030 7.895488 5.824422 17 6 0 -2.170565 7.374838 8.072363 18 6 0 -0.877256 7.027803 7.795484 19 6 0 2.820850 4.525269 11.312948 20 6 0 0.069061 6.385242 8.712449 21 6 0 -0.209572 6.270269 10.078498 22 6 0 0.686209 5.659412 10.933960 23 6 0 1.889855 5.153225 10.432472 24 6 0 2.181574 5.265212 9.070349 25 6 0 1.275857 5.875812 8.223213 26 6 0 0.192918 9.629566 2.812039 27 6 0 1.221422 9.171278 1.995188 28 6 0 1.317923 9.627575 0.693806 29 6 0 0.424505 10.533197 0.153491 30 6 0 -0.603800 11.000380 0.960249 31 6 0 -0.697584 10.542484 2.259122 32 1 0 4.029007 12.289498 4.958804 33 1 0 0.036878 12.824718 3.947816 34 1 0 0.991236 7.853601 5.328392 35 1 0 -2.085160 8.975317 4.125431 36 1 0 -2.727383 7.232238 8.982104 37 1 0 -1.127947 6.671671 10.482397 38 1 0 0.464179 5.577220 11.987842 39 1 0 3.111016 4.872993 8.683954 40 1 0 1.495179 5.957274 7.169220 41 1 0 1.937562 8.464185 2.381867 42 1 0 0.535057 10.864592 -0.868051 43 1 0 -1.328200 11.713709 0.596338 44 1 0 -0.907524 10.831559 5.209670 45 1 0 0.199275 9.921129 6.243409 46 1 0 -0.412479 6.452168 3.721718 47 1 0 -2.178406 6.518461 3.627667 48 1 0 -1.197917 7.387594 2.442189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849861 0.000000 3 F 8.626115 5.410559 0.000000 4 O 4.646908 4.215454 4.784679 0.000000 5 N 5.382729 3.401457 5.619267 3.012954 0.000000 6 N 6.202362 4.664811 5.723746 3.113659 1.348688 7 N 7.487728 4.498013 5.767590 4.819449 2.185705 8 N 2.551095 5.225492 7.390489 2.793355 4.523685 9 N 9.328337 12.568131 13.213964 9.002066 10.430016 10 C 7.364677 5.125930 5.781431 4.238083 2.077062 11 C 6.296892 3.287368 5.642220 4.142092 1.342543 12 C 3.966904 2.903664 5.893423 2.414954 1.442483 13 C 3.993464 2.856005 4.868993 1.405091 2.493540 14 C 2.844671 3.066434 5.789322 2.437370 3.822639 15 C 3.752935 3.991119 5.463647 2.909702 5.033106 16 C 1.731130 4.206514 7.104323 2.955823 4.301276 17 C 1.711847 6.243692 9.474176 4.990568 5.951934 18 C 2.538372 6.275124 8.760428 4.097133 5.467303 19 C 8.171537 11.458335 12.307612 7.973747 9.425914 20 C 3.975418 7.546990 9.488121 4.770626 6.242797 21 C 4.688141 8.632133 10.857353 6.107853 7.267416 22 C 6.059572 9.846674 11.669057 6.984547 8.201454 23 C 6.748998 10.107711 11.256085 6.766580 8.246167 24 C 6.283997 9.205342 9.943794 5.591588 7.362008 25 C 4.971914 7.896375 8.987914 4.458354 6.311197 26 C 5.204209 2.363694 3.615463 2.349699 2.869737 27 C 6.352236 3.613440 2.343382 2.640544 3.661745 28 C 7.503112 4.066477 1.344111 4.021673 4.602904 29 C 7.741098 3.611711 2.347469 4.931022 4.929347 30 C 6.834072 2.344118 3.602761 4.781272 4.368005 31 C 5.531439 1.355744 4.055088 3.669418 3.334525 32 H 8.284263 6.171251 6.162987 4.913766 3.115271 33 H 6.208602 2.657366 5.895564 4.683282 2.125866 34 H 4.138300 4.753229 5.717137 0.972631 3.451866 35 H 2.844977 2.359894 6.090172 3.348692 4.011226 36 H 2.442322 7.132998 10.547715 6.047585 6.851572 37 H 4.410407 8.649707 11.382990 6.625045 7.512767 38 H 6.752953 10.705178 12.721590 8.011358 9.059718 39 H 7.106799 9.642290 9.786821 5.758021 7.679690 40 H 4.915245 7.283030 7.966344 3.581139 5.776337 41 H 6.501207 4.497480 2.583701 2.248555 3.931504 42 H 8.765044 4.498112 2.587686 5.970729 5.889145 43 H 7.270207 2.557605 4.499306 5.745326 5.020156 44 H 3.696822 2.323869 6.411458 3.345485 2.051426 45 H 3.625133 3.890305 6.706610 2.569113 2.057795 46 H 4.223701 4.805384 5.409525 2.567567 5.213883 47 H 3.538240 4.576924 6.401248 3.903424 5.931437 48 H 4.648432 3.724795 4.678693 3.272052 5.180196 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850536 6.688242 0.000000 9 N 9.807353 12.012422 7.606791 0.000000 10 C 1.318938 1.355924 6.152409 10.863437 0.000000 11 C 2.201353 1.318697 5.760580 11.720426 2.082982 12 C 2.440382 3.587346 3.289151 9.909881 3.468117 13 C 3.198078 4.419779 2.953775 9.960413 4.223937 14 C 4.643481 5.818235 2.463231 10.008120 5.715031 15 C 5.690864 6.889072 3.133068 10.287483 6.726612 16 C 4.972019 6.463540 1.301551 8.865630 6.189316 17 C 6.464031 8.097599 2.300816 7.744370 7.716452 18 C 5.741373 7.617618 1.376352 6.843715 7.045606 19 C 8.882866 11.095885 6.465035 1.159422 9.993339 20 C 6.221062 8.289296 2.455749 5.377767 7.516385 21 C 7.229916 9.255101 3.729635 4.819519 8.483109 22 C 7.972662 10.080318 4.867823 3.501363 9.181824 23 C 7.831268 10.036968 5.070821 2.586419 9.012266 24 C 6.911132 9.155717 4.228666 3.501535 8.108841 25 C 6.047509 8.245419 2.849233 4.820587 7.316514 26 C 3.620648 4.165664 4.409834 11.310030 4.258082 27 C 4.000024 4.543621 5.167238 11.523935 4.469562 28 C 4.962160 4.962525 6.509937 12.848232 5.123885 29 C 5.549450 5.068096 7.178517 13.908212 5.571919 30 C 5.279163 4.722390 6.658331 13.739675 5.397763 31 C 4.365627 4.258237 5.336279 12.502766 4.761129 32 H 2.094546 2.144705 6.883412 10.892546 1.077444 33 H 3.224353 2.147026 6.088844 12.467486 3.140560 34 H 3.498004 5.418114 1.960798 8.143180 4.745412 35 H 5.063223 5.866528 3.314884 10.914361 6.005707 36 H 7.351657 8.954646 3.340567 7.705720 8.582477 37 H 7.626012 9.512605 4.075956 5.620156 8.859138 38 H 8.842429 10.900134 5.825737 3.483232 10.019442 39 H 7.088558 9.347210 4.861776 3.484067 8.220965 40 H 5.504850 7.690548 2.492032 5.631934 6.768234 41 H 3.954050 4.919496 4.919189 10.748872 4.542412 42 H 6.460786 5.753898 8.246988 14.916045 6.337647 43 H 6.034433 5.190955 7.413504 14.629538 6.056153 44 H 3.283842 3.899637 3.763565 10.633512 4.107116 45 H 2.618753 4.195402 2.695786 8.930693 3.814719 46 H 5.622633 7.074979 2.924593 9.531967 6.711237 47 H 6.651823 7.841353 3.442864 10.486515 7.718124 48 H 5.879551 6.795513 4.132781 11.228156 6.760839 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439425 1.547852 0.000000 14 C 4.696029 2.528881 1.560202 0.000000 15 C 5.866895 3.896908 2.549992 1.529058 0.000000 16 C 5.365666 2.892123 2.503786 1.499655 2.477765 17 C 7.054135 4.644553 4.772184 3.903882 4.682890 18 C 6.703046 4.263536 4.238305 3.656495 4.325984 19 C 10.730287 8.835786 8.880954 8.881370 9.192148 20 C 7.544447 5.242668 5.249701 4.912692 5.438180 21 C 8.531563 6.310150 6.508860 6.131034 6.725070 22 C 9.485621 7.381230 7.567792 7.321305 7.829386 23 C 9.563960 7.548512 7.584856 7.508282 7.869347 24 C 8.698161 6.686516 6.541133 6.558203 6.809151 25 C 7.652369 5.486359 5.286947 5.200041 5.508951 26 C 3.289890 2.527691 1.516851 2.516199 3.004239 27 C 4.023268 3.635921 2.525856 3.555027 3.567904 28 C 4.603732 4.771060 3.793516 4.696172 4.572017 29 C 4.615157 5.106179 4.334281 5.072599 5.081095 30 C 3.981998 4.383985 3.832053 4.406837 4.702391 31 C 3.266116 3.081879 2.546893 3.134103 3.707941 32 H 3.123195 4.454179 5.118829 6.635761 7.563465 33 H 1.077242 2.824331 3.702731 4.709143 5.898396 34 H 4.705299 2.636686 1.919508 2.479207 3.009015 35 H 4.634243 2.753525 2.157468 1.089601 2.153844 36 H 7.918698 5.584734 5.821922 4.936882 5.688569 37 H 8.708007 6.489866 6.815594 6.306852 7.009019 38 H 10.312039 8.254090 8.534797 8.253638 8.805213 39 H 9.001400 7.130607 6.869654 7.025294 7.144983 40 H 7.109719 4.979481 4.552055 4.566373 4.737765 41 H 4.532044 3.894884 2.722456 3.780310 3.654159 42 H 5.438542 6.153183 5.413634 6.115878 6.037335 43 H 4.437172 5.042142 4.676266 5.095443 5.453627 44 H 2.639066 1.086283 2.183298 2.663833 4.134529 45 H 3.272352 1.087347 2.157234 2.846547 4.213215 46 H 6.183938 4.175126 2.772159 2.157894 1.088367 47 H 6.752514 4.686127 3.498494 2.163429 1.088348 48 H 5.818478 4.236239 2.805444 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715911 6.598155 5.684296 0.000000 20 C 3.586478 2.530797 1.466024 4.218345 0.000000 21 C 4.714143 3.014987 2.496360 3.708416 1.398908 22 C 5.964681 4.392332 3.763901 2.446753 2.417191 23 C 6.305751 5.195449 4.257306 1.426996 2.791350 24 C 5.521199 4.938381 3.753458 2.446516 2.417699 25 C 4.140568 3.761338 2.479099 3.709101 1.398295 26 C 3.835225 6.192000 5.722688 10.257939 6.734673 27 C 4.828071 7.187825 6.530112 10.533956 7.362848 28 C 6.071541 8.466846 7.874735 11.876805 8.739052 29 C 6.522948 8.911687 8.507786 12.898494 9.517754 30 C 5.829227 8.135200 7.910536 12.682021 9.047035 31 C 4.500167 6.782140 6.560226 11.426198 7.714650 32 H 7.059453 8.501931 7.733279 10.105347 8.039357 33 H 5.474021 7.182331 7.017436 11.440127 8.010594 34 H 2.469950 4.213737 3.203084 7.088031 3.802411 35 H 2.117645 4.259941 4.326792 9.774060 5.691212 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825402 2.718411 2.721980 4.570542 2.155826 38 H 6.851465 5.050176 4.634599 2.667579 3.396648 39 H 6.157543 5.876084 4.619405 2.667718 3.397234 40 H 3.756369 4.032721 2.677067 4.580232 2.144418 41 H 4.847867 7.102473 6.268464 9.800993 6.920229 42 H 7.580137 9.971448 9.579792 13.920797 10.586204 43 H 6.474692 8.684834 8.601672 13.554852 9.808984 44 H 3.044562 4.662532 4.599555 9.535201 5.743946 45 H 2.631899 3.929989 3.455314 7.854183 4.314581 46 H 2.745156 4.782290 4.140403 8.473141 5.014355 47 H 2.699074 4.526452 4.395807 9.382373 5.560923 48 H 3.427887 5.713586 5.374945 10.150554 6.475037 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397505 0.000000 25 C 2.409186 2.782564 2.404152 1.382315 0.000000 26 C 8.015504 9.053787 8.999345 7.884718 6.674146 27 C 8.706521 9.618800 9.369062 8.138621 7.046372 28 C 10.083511 11.000279 10.732592 9.483807 8.412460 29 C 10.820369 11.833883 11.693964 10.504729 9.356092 30 C 10.279681 11.387053 11.407477 10.316210 9.085426 31 C 8.923711 10.050477 10.126332 9.084710 7.825770 32 H 8.967047 9.530731 9.244642 8.346162 7.705295 33 H 8.978129 10.028432 10.214504 9.380096 8.252356 34 H 5.149018 6.027429 5.843901 4.703074 3.517478 35 H 6.802508 8.064228 8.377821 7.511465 6.139641 36 H 2.909783 4.235107 5.267328 5.289124 4.294385 37 H 1.080588 2.125968 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151065 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136441 1.079648 41 H 8.286228 9.086855 8.704997 7.418138 6.423306 42 H 11.894923 12.899775 12.734088 11.525444 10.396528 43 H 10.990620 12.148201 12.253382 11.212069 9.951452 44 H 6.708054 7.877727 8.206489 7.445239 6.197421 45 H 5.310729 6.356147 6.568045 5.796436 4.630685 46 H 6.362618 7.338393 7.212642 6.061834 4.842120 47 H 6.749158 7.894675 8.044873 7.085397 5.784806 48 H 7.780646 8.868298 8.852760 7.736793 6.467247 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711003 2.385970 1.380411 32 H 5.138036 5.137008 5.711919 6.258440 6.254052 33 H 3.394604 4.308541 4.738289 4.449520 3.558685 34 H 3.181728 3.591589 4.973238 5.855000 5.614894 35 H 2.709738 3.938251 4.876727 4.949921 4.039020 36 H 7.234988 8.256509 9.528800 9.938569 9.113652 37 H 8.326356 9.154249 10.513618 11.135878 10.473001 38 H 10.034463 10.646305 12.028695 12.830244 12.335277 39 H 8.100596 8.172234 9.469092 10.584142 10.535670 40 H 5.845223 6.097161 7.445369 8.444280 8.269822 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396549 2.140674 1.079626 2.158267 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899034 4.197837 5.176410 5.237201 4.263605 45 H 3.443741 4.433333 5.668831 6.124742 5.451742 46 H 3.360041 3.611662 4.716540 5.485215 5.324335 47 H 3.995923 4.610993 5.522540 5.912965 5.448128 48 H 2.664141 3.038838 3.795235 4.214880 3.949854 31 32 33 34 35 31 C 0.000000 32 H 5.716730 0.000000 33 H 2.932527 4.152789 0.000000 34 H 4.416177 5.389047 5.246789 0.000000 35 H 2.804369 7.004380 4.399145 3.488492 0.000000 36 H 7.763781 9.349419 8.016298 5.250127 5.199813 37 H 9.098937 9.416169 9.050831 5.696636 6.828913 38 H 10.984149 10.352297 10.832859 7.057476 8.936649 39 H 9.376941 8.350090 9.752500 4.963596 8.038000 40 H 7.066924 7.169608 7.724369 2.690476 5.584986 41 H 3.358331 5.064363 5.007899 3.154418 4.414019 42 H 3.376739 6.941922 5.223299 6.904352 5.947248 43 H 2.129389 6.932699 3.785523 6.532424 4.530593 44 H 2.972099 5.153432 2.541034 3.533782 2.451129 45 H 4.130978 4.682545 3.704989 2.395648 3.255616 46 H 4.353292 7.438521 6.392373 2.552613 3.054034 47 H 4.500945 8.579555 6.691700 3.836887 2.508507 48 H 3.199559 7.594916 5.775288 3.652359 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263472 0.000000 38 H 4.686109 2.449297 0.000000 39 H 6.304113 4.943526 4.291545 0.000000 40 H 4.768870 4.285825 4.942320 2.465971 0.000000 41 H 8.175729 8.844718 10.138056 7.347786 5.422089 42 H 10.993774 12.213878 13.900910 11.566141 9.465797 43 H 9.610535 11.099388 13.062752 11.485276 9.182091 44 H 5.522523 6.719740 8.685232 7.982720 5.776805 45 H 4.826584 5.503591 7.206818 6.318083 4.271843 46 H 5.799910 6.801974 8.358401 6.287495 3.971064 47 H 5.429627 6.936444 8.818260 7.500106 5.133493 48 H 6.718176 8.072322 9.856952 7.990604 5.625247 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940923 2.517372 0.000000 44 H 4.657837 6.246665 4.715718 0.000000 45 H 4.478374 7.181625 6.118491 1.767060 0.000000 46 H 3.371365 6.436869 6.187921 4.651681 4.332074 47 H 4.720069 6.816393 6.074735 4.766622 4.906488 48 H 3.315707 5.103959 4.705254 4.427660 4.777052 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389038 0.0704151 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631934201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233409447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000007 -0.000006 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1212 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 4 cycles NFock= 4 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 0.000000129 0.000005774 0.000002251 2 9 0.000002808 0.000004388 0.000002105 3 9 -0.000002929 -0.000002425 -0.000001184 4 8 -0.000001047 -0.000001322 -0.000000701 5 7 0.000005043 -0.000001470 0.000000028 6 7 0.000005090 -0.000003685 -0.000000859 7 7 0.000007417 -0.000003277 -0.000000332 8 7 -0.000001369 0.000001247 0.000000478 9 7 -0.000003636 -0.000007597 -0.000003338 10 6 0.000006148 -0.000005011 -0.000001052 11 6 0.000006510 -0.000000355 0.000000289 12 6 0.000002966 0.000000373 0.000000572 13 6 0.000000448 0.000000596 0.000000570 14 6 -0.000001269 0.000003122 0.000001138 15 6 -0.000004094 0.000003462 0.000000851 16 6 -0.000000973 0.000003280 0.000001126 17 6 -0.000000239 0.000004194 0.000001588 18 6 -0.000001105 0.000001726 0.000000462 19 6 -0.000003427 -0.000005777 -0.000002855 20 6 -0.000001617 -0.000000244 -0.000000252 21 6 -0.000000900 0.000000057 -0.000000166 22 6 -0.000001284 -0.000001889 -0.000000914 23 6 -0.000002571 -0.000004097 -0.000001903 24 6 -0.000003517 -0.000004284 -0.000001968 25 6 -0.000002926 -0.000002401 -0.000001202 26 6 0.000000265 0.000000728 0.000000516 27 6 -0.000001012 -0.000000966 -0.000000802 28 6 -0.000001371 -0.000000828 -0.000000411 29 6 -0.000000066 0.000000952 0.000000411 30 6 0.000001478 0.000002778 0.000000953 31 6 0.000001169 0.000002919 0.000001159 32 1 0.000006643 -0.000006782 -0.000001850 33 1 0.000006863 0.000000859 0.000001152 34 1 -0.000001386 -0.000001152 -0.000000640 35 1 -0.000000195 0.000004887 0.000001827 36 1 0.000000149 0.000004921 0.000001916 37 1 0.000000214 0.000001628 0.000000644 38 1 -0.000000777 -0.000001693 -0.000000719 39 1 -0.000004542 -0.000005924 -0.000002821 40 1 -0.000003578 -0.000002572 -0.000001418 41 1 -0.000002369 -0.000002278 -0.000001151 42 1 -0.000000229 0.000001028 0.000000416 43 1 0.000002430 0.000004172 0.000001958 44 1 0.000003966 0.000002445 0.000001396 45 1 0.000003223 0.000000065 0.000000449 46 1 -0.000005126 0.000001771 0.000000091 47 1 -0.000005090 0.000005113 0.000001377 48 1 -0.000004312 0.000003542 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007597 RMS 0.000002836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000081 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= 2.77D-11 DEPred=-1.61D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-8.98785180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 -0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 0.00000 0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 0.00000 0.00000 0.00000 0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 -0.00000 -0.00000 2.19099 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94835 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 -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 0.000267 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.799425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902623 8.103300 6.707137 2 9 0 -1.697544 11.031065 3.033320 3 9 0 2.321385 9.169084 -0.073992 4 8 0 1.177224 8.315204 4.492728 5 7 0 1.079578 11.286793 4.980637 6 7 0 2.365593 11.070336 5.324542 7 7 0 2.158094 13.025420 4.211689 8 7 0 -0.480594 7.326319 6.511784 9 7 0 3.577250 4.015129 12.028410 10 6 0 2.968197 12.140258 4.843157 11 6 0 0.976794 12.448678 4.315895 12 6 0 0.046928 10.313848 5.240963 13 6 0 0.063466 9.133606 4.239664 14 6 0 -1.258223 8.319397 4.395989 15 6 0 -1.262749 7.089745 3.487169 16 6 0 -1.428021 7.895493 5.824427 17 6 0 -2.170546 7.374880 8.072380 18 6 0 -0.877247 7.027816 7.795492 19 6 0 2.820829 4.525208 11.312933 20 6 0 0.069065 6.385241 8.712453 21 6 0 -0.209541 6.270317 10.078511 22 6 0 0.686233 5.659440 10.933967 23 6 0 1.889843 5.153185 10.432463 24 6 0 2.181535 5.265124 9.070330 25 6 0 1.275826 5.875744 8.223201 26 6 0 0.192928 9.629565 2.812043 27 6 0 1.221443 9.171286 1.995201 28 6 0 1.317949 9.627579 0.693818 29 6 0 0.424525 10.533189 0.153492 30 6 0 -0.603791 11.000364 0.960241 31 6 0 -0.697580 10.542472 2.259116 32 1 0 4.028965 12.289566 4.958766 33 1 0 0.036816 12.824731 3.947825 34 1 0 0.991244 7.853612 5.328404 35 1 0 -2.085153 8.975303 4.125424 36 1 0 -2.727359 7.232295 8.982127 37 1 0 -1.127888 6.671773 10.482420 38 1 0 0.464225 5.577287 11.987857 39 1 0 3.110950 4.872852 8.683923 40 1 0 1.495125 5.957168 7.169199 41 1 0 1.937588 8.464202 2.381888 42 1 0 0.535081 10.864581 -0.868049 43 1 0 -1.328196 11.713684 0.596322 44 1 0 -0.907543 10.831552 5.209667 45 1 0 0.199272 9.921145 6.243409 46 1 0 -0.412452 6.452162 3.721743 47 1 0 -2.178378 6.518445 3.627673 48 1 0 -1.197881 7.387574 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849841 0.000000 3 F 8.626116 5.410560 0.000000 4 O 4.646899 4.215455 4.784679 0.000000 5 N 5.382691 3.401448 5.619258 3.012961 0.000000 6 N 6.202336 4.664796 5.723713 3.113661 1.348688 7 N 7.487683 4.497994 5.767587 4.819464 2.185704 8 N 2.551095 5.225497 7.390489 2.793356 4.523704 9 N 9.328335 12.568152 13.213954 9.002070 10.430080 10 C 7.364644 5.125910 5.781401 4.238092 2.077062 11 C 6.296843 3.287356 5.642231 4.142107 1.342544 12 C 3.966868 2.903665 5.893420 2.414954 1.442483 13 C 3.993450 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789326 2.437371 3.822638 15 C 3.752956 3.991119 5.463656 2.909702 5.033106 16 C 1.731130 4.206510 7.104325 2.955822 4.301273 17 C 1.711847 6.243680 9.474175 4.990559 5.951911 18 C 2.538372 6.275123 8.760426 4.097129 5.467307 19 C 8.171536 11.458353 12.307603 7.973750 9.425972 20 C 3.975418 7.546995 9.488116 4.770624 6.242820 21 C 4.688142 8.632125 10.857337 6.107835 7.267405 22 C 6.059573 9.846673 11.669040 6.984534 8.201461 23 C 6.748997 10.107726 11.256077 6.766582 8.246216 24 C 6.283995 9.205369 9.943798 5.591607 7.362092 25 C 4.971911 7.896400 8.987920 4.458376 6.311274 26 C 5.204199 2.363694 3.615463 2.349699 2.869731 27 C 6.352233 3.613441 2.343382 2.640545 3.661738 28 C 7.503111 4.066477 1.344111 4.021673 4.602894 29 C 7.741094 3.611712 2.347469 4.931022 4.929335 30 C 6.834064 2.344119 3.602760 4.781272 4.367992 31 C 5.531426 1.355745 4.055088 3.669419 3.334514 32 H 8.284235 6.171229 6.162945 4.913774 3.115271 33 H 6.208544 2.657360 5.895594 4.683298 2.125866 34 H 4.138291 4.753230 5.717135 0.972631 3.451880 35 H 2.844977 2.359892 6.090175 3.348693 4.011221 36 H 2.442323 7.132985 10.547714 6.047575 6.851543 37 H 4.410410 8.649684 11.382965 6.625015 7.512718 38 H 6.752956 10.705170 12.721567 8.011336 9.059705 39 H 7.106795 9.642329 9.786834 5.758055 7.679808 40 H 4.915239 7.283067 7.966363 3.581186 5.776451 41 H 6.501206 4.497481 2.583700 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889132 43 H 7.270196 2.557605 4.499306 5.745327 5.020142 44 H 3.696772 2.323875 6.411462 3.345484 2.051426 45 H 3.625102 3.890309 6.706603 2.569109 2.057796 46 H 4.223718 4.805387 5.409542 2.567569 5.213888 47 H 3.538276 4.576920 6.401257 3.903425 5.931436 48 H 4.648452 3.724797 4.678700 3.272047 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850565 6.688263 0.000000 9 N 9.807441 12.012513 7.606789 0.000000 10 C 1.318938 1.355924 6.152437 10.863541 0.000000 11 C 2.201354 1.318697 5.760596 11.720495 2.082982 12 C 2.440383 3.587346 3.289163 9.909918 3.468117 13 C 3.198073 4.419782 2.953780 9.960424 4.223935 14 C 4.643481 5.818234 2.463230 10.008115 5.715029 15 C 5.690862 6.889074 3.133054 10.287451 6.726610 16 C 4.972023 6.463536 1.301552 8.865628 6.189317 17 C 6.464020 8.097571 2.300816 7.744369 7.716436 18 C 5.741390 7.617623 1.376351 6.843714 7.045621 19 C 8.882947 11.095967 6.465033 1.159422 9.993432 20 C 6.221101 8.289324 2.455748 5.377765 7.516424 21 C 7.229918 9.255091 3.729632 4.819519 8.483110 22 C 7.972684 10.080330 4.867820 3.501363 9.181847 23 C 7.831338 10.037035 5.070819 2.586418 9.012345 24 C 6.911244 9.155826 4.228666 3.501534 8.108964 25 C 6.047611 8.245514 2.849233 4.820586 7.316621 26 C 3.620628 4.165660 4.409837 11.310037 4.258066 27 C 3.999998 4.543621 5.167239 11.523934 4.469541 28 C 4.962128 4.962519 6.509937 12.848230 5.123855 29 C 5.549417 5.068081 7.178518 13.908215 5.571885 30 C 5.279134 4.722370 6.658334 13.739686 5.397731 31 C 4.365605 4.258221 5.336282 12.502779 4.761104 32 H 2.094545 2.144705 6.883444 10.892668 1.077444 33 H 3.224353 2.147027 6.088852 12.467542 3.140560 34 H 3.498023 5.418136 1.960799 8.143184 4.745434 35 H 5.063219 5.866518 3.314886 10.914363 6.005699 36 H 7.351642 8.954609 3.340567 7.705718 8.582454 37 H 7.625974 9.512549 4.075951 5.620156 8.859093 38 H 8.842429 10.900122 5.825734 3.483232 10.019441 39 H 7.088710 9.347362 4.861777 3.484066 8.221135 40 H 5.504994 7.690681 2.492035 5.631934 6.768383 41 H 3.954027 4.919502 4.919189 10.748866 4.542399 42 H 6.460751 5.753881 8.246989 14.916046 6.337609 43 H 6.034404 5.190930 7.413507 14.629551 6.056118 44 H 3.283844 3.899635 3.763569 10.633543 4.107116 45 H 2.618760 4.195402 2.695805 8.930733 3.814723 46 H 5.622635 7.074990 2.924573 9.531923 6.711244 47 H 6.651823 7.841352 3.442852 10.486478 7.718123 48 H 5.879539 6.795511 4.132768 11.228121 6.760829 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439431 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866899 3.896907 2.549992 1.529058 0.000000 16 C 5.365659 2.892117 2.503783 1.499654 2.477765 17 C 7.054102 4.644528 4.772173 3.903883 4.682901 18 C 6.703044 4.263533 4.238302 3.656494 4.325979 19 C 10.730348 8.835819 8.880963 8.881366 9.192118 20 C 7.544466 5.242679 5.249703 4.912690 5.438165 21 C 8.531547 6.310134 6.508847 6.131030 6.725065 22 C 9.485624 7.381227 7.567784 7.321301 7.829374 23 C 9.564010 7.548539 7.584864 7.508278 7.869320 24 C 8.698248 6.686570 6.541155 6.558200 6.809113 25 C 7.652446 5.486411 5.286970 5.200039 5.508916 26 C 3.289896 2.527690 1.516852 2.516200 3.004243 27 C 4.023279 3.635919 2.525856 3.555030 3.567911 28 C 4.603741 4.771058 3.793516 4.696176 4.572025 29 C 4.615159 5.106177 4.334281 5.072601 5.081102 30 C 3.981994 4.383984 3.832053 4.406838 4.702396 31 C 3.266112 3.081878 2.546893 3.134104 3.707945 32 H 3.123195 4.454180 5.118825 6.635760 7.563463 33 H 1.077242 2.824330 3.702740 4.709141 5.898401 34 H 4.705318 2.636691 1.919508 2.479205 3.009007 35 H 4.634235 2.753525 2.157469 1.089601 2.153845 36 H 7.918657 5.584706 5.821910 4.936883 5.688582 37 H 8.707948 6.489821 6.815567 6.306846 7.009025 38 H 10.312020 8.254073 8.534782 8.253633 8.805207 39 H 9.001524 7.130683 6.869689 7.025292 7.144936 40 H 7.109832 4.979561 4.552096 4.566372 4.737715 41 H 4.532059 3.894881 2.722456 3.780315 3.654167 42 H 5.438543 6.153181 5.413634 6.115880 6.037342 43 H 4.437163 5.042142 4.676266 5.095443 5.453631 44 H 2.639063 1.086283 2.183298 2.663827 4.134525 45 H 3.272350 1.087347 2.157234 2.846551 4.213216 46 H 6.183950 4.175126 2.772162 2.157894 1.088367 47 H 6.752513 4.686126 3.498494 2.163429 1.088348 48 H 5.818481 4.236238 2.805442 2.165463 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195447 4.257305 1.426996 2.791349 24 C 5.521198 4.938378 3.753457 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191992 5.722686 10.257946 6.734673 27 C 4.828073 7.187821 6.530110 10.533955 7.362846 28 C 6.071542 8.466843 7.874733 11.876802 8.739049 29 C 6.522949 8.911682 8.507784 12.898496 9.517753 30 C 5.829226 8.135193 7.910535 12.682030 9.047037 31 C 4.500165 6.782132 6.560224 11.426209 7.714653 32 H 7.059457 8.501921 7.733300 10.105458 8.039405 33 H 5.474008 7.182289 7.017426 11.440175 8.010602 34 H 2.469947 4.213728 3.203079 7.088034 3.802409 35 H 2.117645 4.259942 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598740 2.934316 37 H 4.825399 2.718417 2.721980 4.570542 2.155825 38 H 6.851463 5.050180 4.634599 2.667579 3.396647 39 H 6.157543 5.876081 4.619404 2.667717 3.397234 40 H 3.756368 4.032714 2.677065 4.580232 2.144417 41 H 4.847869 7.102471 6.268461 9.800987 6.920225 42 H 7.580138 9.971445 9.579790 13.920798 10.586202 43 H 6.474691 8.684826 8.601671 13.554864 9.808987 44 H 3.044547 4.662498 4.599545 9.535229 5.743950 45 H 2.631899 3.929966 3.455315 7.854219 4.314597 46 H 2.745154 4.782295 4.140392 8.473100 5.014332 47 H 2.699079 4.526473 4.395806 9.382339 5.560911 48 H 3.427888 5.713596 5.374940 10.150521 6.475022 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015491 9.053778 8.999350 7.884737 6.674165 27 C 8.706506 9.618787 9.369060 8.138633 7.046385 28 C 10.083496 11.000266 10.732589 9.483816 8.412470 29 C 10.820356 11.833873 11.693965 10.504741 9.356105 30 C 10.279670 11.387047 11.407484 10.316228 9.085443 31 C 8.923701 10.050472 10.126340 9.084732 7.825790 32 H 8.967056 9.530764 9.244736 8.346302 7.705415 33 H 8.978104 10.028425 10.214541 9.380167 8.252418 34 H 5.149002 6.027417 5.843902 4.703092 3.517498 35 H 6.802508 8.064229 8.377823 7.511468 6.139644 36 H 2.909788 4.235111 5.267326 5.289119 4.294379 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862695 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286212 9.086839 8.704991 7.418145 6.423315 42 H 11.894911 12.899765 12.734088 11.525455 10.396539 43 H 10.990611 12.148197 12.253390 11.212090 9.951470 44 H 6.708034 7.877720 8.206510 7.445284 6.197461 45 H 5.310714 6.356146 6.568077 5.796498 4.630747 46 H 6.362605 7.338371 7.212604 6.061783 4.842072 47 H 6.749163 7.894670 8.044844 7.085349 5.784762 48 H 7.780639 8.868284 8.852731 7.736755 6.467213 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783550 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138015 5.136980 5.711879 6.258394 6.254012 33 H 3.394622 4.308566 4.738317 4.449544 3.558700 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709738 3.938253 4.876729 4.949922 4.039020 36 H 7.234979 8.256504 9.528797 9.938564 9.113645 37 H 8.326331 9.154224 10.513593 11.135855 10.472978 38 H 10.034447 10.646285 12.028675 12.830227 12.335264 39 H 8.100627 8.172257 9.469112 10.584165 10.535700 40 H 5.845257 6.097189 7.445393 8.444305 8.269851 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370968 2.159097 1.079826 44 H 2.899037 4.197840 5.176414 5.237206 4.263612 45 H 3.443739 4.433328 5.668826 6.124739 5.451742 46 H 3.360049 3.611675 4.716555 5.485228 5.324345 47 H 3.995925 4.611000 5.522547 5.912969 5.448130 48 H 2.664143 3.038843 3.795241 4.214886 3.949860 31 32 33 34 35 31 C 0.000000 32 H 5.716701 0.000000 33 H 2.932538 4.152789 0.000000 34 H 4.416178 5.389070 5.246804 0.000000 35 H 2.804369 7.004372 4.399135 3.488491 0.000000 36 H 7.763772 9.349403 8.016245 5.250117 5.199814 37 H 9.098913 9.416129 9.050766 5.696608 6.828910 38 H 10.984137 10.352303 10.832831 7.057458 8.936649 39 H 9.376974 8.350282 9.752605 4.963627 8.038004 40 H 7.066957 7.169772 7.724463 2.690524 5.584989 41 H 3.358331 5.064342 5.007924 3.154417 4.414022 42 H 3.376739 6.941871 5.223323 6.904351 5.947249 43 H 2.129389 6.932656 3.785532 6.532424 4.530593 44 H 2.972105 5.153432 2.541027 3.533783 2.451124 45 H 4.130979 4.682550 3.704984 2.395652 3.255622 46 H 4.353299 7.438528 6.392385 2.552604 3.054035 47 H 4.500945 8.579554 6.691698 3.836882 2.508505 48 H 3.199563 7.594903 5.775297 3.652347 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304105 4.943526 4.291545 0.000000 40 H 4.768860 4.285824 4.942320 2.465972 0.000000 41 H 8.175725 8.844692 10.138033 7.347804 5.422116 42 H 10.993770 12.213855 13.900893 11.566162 9.465820 43 H 9.610526 11.099366 13.062741 11.485308 9.182120 44 H 5.522484 6.719691 8.685212 7.982785 5.776868 45 H 4.826557 5.503543 7.206801 6.318168 4.271936 46 H 5.799918 6.801973 8.358386 6.287433 3.970998 47 H 5.429653 6.936469 8.818265 7.500042 5.133426 48 H 6.718190 8.072325 9.856943 7.990555 5.625200 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657838 6.246671 4.715724 0.000000 45 H 4.478367 7.181621 6.118492 1.767061 0.000000 46 H 3.371380 6.436882 6.187929 4.651677 4.332073 47 H 4.720078 6.816398 6.074735 4.766616 4.906492 48 H 3.315710 5.103967 4.705260 4.427659 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389046 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6633017284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234492369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= 0.000001 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2404 1381. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3189 386. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000103 0.000005781 0.000002286 2 9 0.000003019 0.000004276 0.000002004 3 9 -0.000002771 -0.000002512 -0.000001339 4 8 -0.000001067 -0.000001404 -0.000000662 5 7 0.000004594 -0.000001337 0.000000351 6 7 0.000004517 -0.000003794 -0.000001037 7 7 0.000007721 -0.000003105 -0.000000238 8 7 -0.000001532 0.000001288 0.000000254 9 7 -0.000003625 -0.000007517 -0.000003334 10 6 0.000006280 -0.000004517 -0.000001173 11 6 0.000006657 -0.000001217 0.000000268 12 6 0.000003279 0.000000709 0.000000669 13 6 0.000000032 0.000000839 0.000000228 14 6 -0.000001033 0.000003324 0.000001076 15 6 -0.000004154 0.000003385 0.000000821 16 6 -0.000000855 0.000003158 0.000001166 17 6 -0.000000263 0.000004020 0.000001523 18 6 -0.000001100 0.000001814 0.000000608 19 6 -0.000003265 -0.000005976 -0.000002706 20 6 -0.000001658 -0.000000213 -0.000000314 21 6 -0.000000849 -0.000000046 -0.000000064 22 6 -0.000001447 -0.000001880 -0.000000876 23 6 -0.000002655 -0.000004027 -0.000001842 24 6 -0.000003444 -0.000004256 -0.000002070 25 6 -0.000002975 -0.000002347 -0.000001312 26 6 0.000000100 0.000000902 0.000000269 27 6 -0.000001404 -0.000000874 -0.000000398 28 6 -0.000001414 -0.000000728 -0.000000532 29 6 -0.000000107 0.000001024 0.000000418 30 6 0.000001347 0.000002716 0.000001357 31 6 0.000001495 0.000002594 0.000001178 32 1 0.000006668 -0.000006823 -0.000001841 33 1 0.000006950 0.000000926 0.000001176 34 1 -0.000001325 -0.000001267 -0.000000581 35 1 -0.000000084 0.000004815 0.000001860 36 1 0.000000142 0.000004969 0.000001931 37 1 0.000000175 0.000001604 0.000000659 38 1 -0.000000773 -0.000001695 -0.000000773 39 1 -0.000004474 -0.000005890 -0.000002836 40 1 -0.000003544 -0.000002526 -0.000001421 41 1 -0.000002344 -0.000002337 -0.000001173 42 1 -0.000000215 0.000001034 0.000000356 43 1 0.000002442 0.000004197 0.000001903 44 1 0.000004228 0.000002375 0.000001411 45 1 0.000003155 0.000000084 0.000000401 46 1 -0.000005127 0.000001794 0.000000086 47 1 -0.000005077 0.000005108 0.000001384 48 1 -0.000004324 0.000003553 0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007721 RMS 0.000002834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000053 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= -1.77D-11 DEPred=-2.80D-11 R= 6.34D-01 Trust test= 6.34D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-4.92386819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221176D-03 Quartic linear search produced a step of -0.29393. Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 0.00000 0.00000 -0.00000 0.00000 3.27136 R2 3.23492 0.00000 -0.00000 0.00000 -0.00000 3.23492 R3 2.56199 -0.00000 -0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 -0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 0.00000 -0.00000 0.00000 0.00000 1.83801 R7 2.54865 -0.00000 -0.00000 0.00000 -0.00000 2.54865 R8 2.53704 -0.00000 -0.00000 0.00000 -0.00000 2.53704 R9 2.72590 -0.00000 -0.00000 0.00000 -0.00000 2.72590 R10 2.49243 0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 -0.00000 -0.00000 -0.00000 -0.00000 2.56233 R12 2.49198 0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 -0.00000 -0.00000 0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 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1.85417 0.00000 -0.00000 0.00000 0.00000 1.85417 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12745 -0.00000 -0.00000 0.00000 -0.00000 2.12745 A5 2.23735 0.00000 0.00000 0.00000 0.00000 2.23735 A6 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A7 1.78533 -0.00000 -0.00000 -0.00000 -0.00000 1.78533 A8 1.95802 0.00000 0.00000 0.00000 0.00000 1.95802 A9 2.01149 -0.00000 -0.00000 0.00000 -0.00000 2.01149 A10 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A11 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A12 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A13 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 -0.00000 -0.00000 -0.00000 -0.00000 2.21678 A15 1.97133 -0.00000 -0.00000 -0.00000 -0.00000 1.97133 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 -0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 0.00000 0.00000 1.93280 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89841 -0.00000 -0.00000 0.00000 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0.00000 0.00000 2.09376 A58 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A59 2.09449 -0.00000 -0.00000 -0.00000 -0.00000 2.09449 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A62 2.10007 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A63 2.10830 0.00000 0.00000 0.00000 0.00000 2.10830 A64 2.08220 0.00000 0.00000 -0.00000 0.00000 2.08220 A65 2.09267 -0.00000 -0.00000 0.00000 -0.00000 2.09267 A66 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A67 2.13465 -0.00000 -0.00000 -0.00000 -0.00000 2.13465 A68 2.04481 0.00000 -0.00000 0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 0.00000 2.08938 A70 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A71 2.10336 0.00000 -0.00000 0.00000 0.00000 2.10336 A72 2.06835 0.00000 0.00000 -0.00000 0.00000 2.06835 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14024 -0.00000 -0.00000 -0.00000 -0.00000 2.14024 A75 2.06260 -0.00000 -0.00000 0.00000 -0.00000 2.06260 A76 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0.00000 3.14001 D100 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D101 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D102 -0.00905 -0.00000 -0.00000 -0.00000 -0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 0.00000 0.00000 0.00000 0.00000 0.02860 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11948 -0.00000 -0.00000 -0.00000 -0.00000 -3.11948 D108 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D115 0.00434 -0.00000 -0.00000 0.00000 -0.00000 0.00434 D116 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D119 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 0.00000 0.00000 -0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.195203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902628 8.103293 6.707136 2 9 0 -1.697545 11.031069 3.033320 3 9 0 2.321377 9.169077 -0.073996 4 8 0 1.177221 8.315205 4.492728 5 7 0 1.079584 11.286790 4.980640 6 7 0 2.365595 11.070330 5.324556 7 7 0 2.158114 13.025408 4.211690 8 7 0 -0.480596 7.326322 6.511785 9 7 0 3.577258 4.015143 12.028410 10 6 0 2.968208 12.140247 4.843171 11 6 0 0.976811 12.448671 4.315888 12 6 0 0.046927 10.313851 5.240963 13 6 0 0.063463 9.133608 4.239664 14 6 0 -1.258226 8.319401 4.395990 15 6 0 -1.262754 7.089749 3.487169 16 6 0 -1.428024 7.895495 5.824428 17 6 0 -2.170550 7.374871 8.072377 18 6 0 -0.877249 7.027814 7.795491 19 6 0 2.820835 4.525219 11.312933 20 6 0 0.069064 6.385241 8.712452 21 6 0 -0.209549 6.270301 10.078508 22 6 0 0.686227 5.659428 10.933964 23 6 0 1.889846 5.153192 10.432462 24 6 0 2.181545 5.265146 9.070333 25 6 0 1.275835 5.875763 8.223203 26 6 0 0.192925 9.629565 2.812042 27 6 0 1.221438 9.171284 1.995199 28 6 0 1.317942 9.627575 0.693816 29 6 0 0.424519 10.533185 0.153490 30 6 0 -0.603795 11.000363 0.960240 31 6 0 -0.697582 10.542473 2.259115 32 1 0 4.028975 12.289551 4.958787 33 1 0 0.036837 12.824726 3.947809 34 1 0 0.991240 7.853613 5.328404 35 1 0 -2.085156 8.975307 4.125426 36 1 0 -2.727365 7.232283 8.982123 37 1 0 -1.127903 6.671741 10.482415 38 1 0 0.464213 5.577262 11.987851 39 1 0 3.110968 4.872890 8.683928 40 1 0 1.495140 5.957200 7.169204 41 1 0 1.937582 8.464199 2.381886 42 1 0 0.535074 10.864576 -0.868052 43 1 0 -1.328199 11.713684 0.596321 44 1 0 -0.907541 10.831560 5.209664 45 1 0 0.199267 9.921148 6.243410 46 1 0 -0.412457 6.452166 3.721741 47 1 0 -2.178383 6.518449 3.627674 48 1 0 -1.197888 7.387579 2.442199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849847 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646900 4.215455 4.784679 0.000000 5 N 5.382700 3.401454 5.619261 3.012957 0.000000 6 N 6.202339 4.664805 5.723730 3.113661 1.348688 7 N 7.487696 4.498005 5.767585 4.819456 2.185705 8 N 2.551095 5.225497 7.390487 2.793355 4.523701 9 N 9.328336 12.568150 13.213951 9.002067 10.430067 10 C 7.364651 5.125922 5.781415 4.238088 2.077062 11 C 6.296859 3.287363 5.642223 4.142099 1.342544 12 C 3.966877 2.903665 5.893421 2.414954 1.442483 13 C 3.993453 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789324 2.437371 3.822639 15 C 3.752952 3.991117 5.463652 2.909702 5.033106 16 C 1.731130 4.206512 7.104324 2.955821 4.301274 17 C 1.711847 6.243686 9.474174 4.990560 5.951918 18 C 2.538372 6.275125 8.760424 4.097129 5.467308 19 C 8.171537 11.458351 12.307600 7.973748 9.425961 20 C 3.975418 7.546997 9.488115 4.770623 6.242817 21 C 4.688143 8.632132 10.857339 6.107839 7.267413 22 C 6.059573 9.846678 11.669041 6.984536 8.201464 23 C 6.748997 10.107725 11.256075 6.766580 8.246207 24 C 6.283995 9.205364 9.943791 5.591600 7.362072 25 C 4.971911 7.896394 8.987913 4.458368 6.311256 26 C 5.204202 2.363694 3.615463 2.349699 2.869734 27 C 6.352234 3.613441 2.343382 2.640545 3.661741 28 C 7.503111 4.066477 1.344111 4.021673 4.602898 29 C 7.741095 3.611712 2.347469 4.931022 4.929341 30 C 6.834066 2.344119 3.602760 4.781272 4.367999 31 C 5.531430 1.355745 4.055088 3.669419 3.334520 32 H 8.284238 6.171242 6.162966 4.913771 3.115271 33 H 6.208565 2.657362 5.895574 4.683289 2.125866 34 H 4.138291 4.753230 5.717135 0.972631 3.451877 35 H 2.844977 2.359892 6.090174 3.348693 4.011224 36 H 2.442323 7.132991 10.547713 6.047576 6.851551 37 H 4.410410 8.649696 11.382971 6.625022 7.512736 38 H 6.752956 10.705178 12.721570 8.011341 9.059714 39 H 7.106796 9.642319 9.786823 5.758044 7.679778 40 H 4.915240 7.283056 7.966352 3.581171 5.776421 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765042 4.498112 2.587686 5.970729 5.889138 43 H 7.270200 2.557605 4.499306 5.745326 5.020150 44 H 3.696788 2.323872 6.411459 3.345485 2.051426 45 H 3.625106 3.890307 6.706607 2.569112 2.057796 46 H 4.223714 4.805385 5.409535 2.567569 5.213886 47 H 3.538269 4.576920 6.401252 3.903425 5.931436 48 H 4.648448 3.724794 4.678696 3.272048 5.180193 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850557 6.688259 0.000000 9 N 9.807418 12.012492 7.606789 0.000000 10 C 1.318938 1.355924 6.152429 10.863513 0.000000 11 C 2.201354 1.318697 5.760595 11.720483 2.082982 12 C 2.440383 3.587347 3.289163 9.909914 3.468117 13 C 3.198077 4.419780 2.953779 9.960422 4.223936 14 C 4.643482 5.818234 2.463230 10.008116 5.715030 15 C 5.690864 6.889072 3.133056 10.287454 6.726611 16 C 4.972021 6.463538 1.301552 8.865629 6.189316 17 C 6.464020 8.097581 2.300816 7.744370 7.716438 18 C 5.741384 7.617624 1.376351 6.843714 7.045615 19 C 8.882926 11.095948 6.465033 1.159422 9.993407 20 C 6.221089 8.289319 2.455748 5.377766 7.516413 21 C 7.229917 9.255099 3.729633 4.819519 8.483110 22 C 7.972678 10.080332 4.867821 3.501363 9.181842 23 C 7.831319 10.037020 5.070819 2.586418 9.012324 24 C 6.911214 9.155798 4.228666 3.501534 8.108930 25 C 6.047583 8.245489 2.849232 4.820586 7.316591 26 C 3.620639 4.165661 4.409836 11.310035 4.258074 27 C 4.000011 4.543618 5.167237 11.523931 4.469551 28 C 4.962145 4.962519 6.509936 12.848227 5.123870 29 C 5.549434 5.068087 7.178517 13.908211 5.571902 30 C 5.279150 4.722380 6.658333 13.739683 5.397748 31 C 4.365617 4.258229 5.336282 12.502776 4.761117 32 H 2.094545 2.144705 6.883434 10.892633 1.077444 33 H 3.224353 2.147027 6.088855 12.467536 3.140560 34 H 3.498018 5.418128 1.960797 8.143182 4.745427 35 H 5.063221 5.866523 3.314886 10.914362 6.005704 36 H 7.351642 8.954621 3.340567 7.705720 8.582458 37 H 7.625983 9.512570 4.075953 5.620156 8.859106 38 H 8.842429 10.900132 5.825735 3.483232 10.019442 39 H 7.088669 9.347321 4.861776 3.484066 8.221087 40 H 5.504954 7.690644 2.492033 5.631934 6.768341 41 H 3.954038 4.919496 4.919187 10.748863 4.542404 42 H 6.460769 5.753888 8.246988 14.916043 6.337629 43 H 6.034420 5.190943 7.413507 14.629549 6.056137 44 H 3.283843 3.899636 3.763574 10.633544 4.107116 45 H 2.618757 4.195402 2.695804 8.930730 3.814722 46 H 5.622635 7.074984 2.924575 9.531928 6.711241 47 H 6.651824 7.841352 3.442853 10.486482 7.718124 48 H 5.879545 6.795510 4.132770 11.228125 6.760833 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439427 1.547852 0.000000 14 C 4.696028 2.528880 1.560203 0.000000 15 C 5.866896 3.896908 2.549992 1.529058 0.000000 16 C 5.365663 2.892120 2.503784 1.499654 2.477765 17 C 7.054115 4.644536 4.772176 3.903883 4.682897 18 C 6.703049 4.263537 4.238303 3.656494 4.325978 19 C 10.730338 8.835816 8.880962 8.881366 9.192121 20 C 7.544466 5.242681 5.249703 4.912690 5.438167 21 C 8.531558 6.310144 6.508852 6.131031 6.725064 22 C 9.485631 7.381234 7.567788 7.321302 7.829374 23 C 9.564002 7.548538 7.584863 7.508278 7.869323 24 C 8.698228 6.686560 6.541149 6.558200 6.809119 25 C 7.652428 5.486401 5.286964 5.200038 5.508922 26 C 3.289892 2.527690 1.516852 2.516199 3.004241 27 C 4.023271 3.635920 2.525856 3.555029 3.567908 28 C 4.603734 4.771059 3.793516 4.696174 4.572021 29 C 4.615156 5.106178 4.334281 5.072600 5.081097 30 C 3.981995 4.383985 3.832053 4.406837 4.702393 31 C 3.266114 3.081879 2.546893 3.134103 3.707942 32 H 3.123194 4.454180 5.118828 6.635761 7.563464 33 H 1.077242 2.824330 3.702734 4.709141 5.898396 34 H 4.705312 2.636692 1.919509 2.479204 3.009007 35 H 4.634239 2.753525 2.157469 1.089601 2.153845 36 H 7.918672 5.584715 5.821913 4.936883 5.688578 37 H 8.707973 6.489839 6.815576 6.306849 7.009022 38 H 10.312034 8.254084 8.534788 8.253635 8.805205 39 H 9.001492 7.130667 6.869679 7.025291 7.144943 40 H 7.109802 4.979542 4.552084 4.566370 4.737724 41 H 4.532049 3.894882 2.722456 3.780313 3.654164 42 H 5.438541 6.153182 5.413634 6.115879 6.037338 43 H 4.437168 5.042143 4.676266 5.095442 5.453628 44 H 2.639065 1.086283 2.183298 2.663830 4.134527 45 H 3.272352 1.087347 2.157234 2.846549 4.213216 46 H 6.183943 4.175127 2.772161 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818477 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715909 6.598155 5.684295 0.000000 20 C 3.586478 2.530798 1.466024 4.218344 0.000000 21 C 4.714142 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191994 5.722687 10.257944 6.734673 27 C 4.828072 7.187821 6.530110 10.533952 7.362845 28 C 6.071541 8.466843 7.874733 11.876800 8.739048 29 C 6.522948 8.911684 8.507784 12.898494 9.517753 30 C 5.829227 8.135196 7.910536 12.682028 9.047037 31 C 4.500166 6.782135 6.560226 11.426207 7.714654 32 H 7.059455 8.501920 7.733291 10.105425 8.039389 33 H 5.474015 7.182308 7.017435 11.440171 8.010607 34 H 2.469946 4.213728 3.203079 7.088032 3.802408 35 H 2.117646 4.259943 4.326793 9.774062 5.691213 36 H 3.478387 1.076109 2.207449 6.598742 2.934317 37 H 4.825401 2.718416 2.721980 4.570542 2.155825 38 H 6.851464 5.050180 4.634599 2.667579 3.396647 39 H 6.157542 5.876082 4.619404 2.667717 3.397234 40 H 3.756367 4.032716 2.677065 4.580232 2.144417 41 H 4.847867 7.102470 6.268460 9.800984 6.920223 42 H 7.580137 9.971445 9.579790 13.920795 10.586202 43 H 6.474692 8.684830 8.601673 13.554862 9.808987 44 H 3.044555 4.662512 4.599554 9.535230 5.743956 45 H 2.631899 3.929972 3.455318 7.854218 4.314599 46 H 2.745154 4.782292 4.140392 8.473104 5.014333 47 H 2.699078 4.526468 4.395805 9.382343 5.560911 48 H 3.427887 5.713593 5.374940 10.150525 6.475023 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409186 2.782564 2.404152 1.382314 0.000000 26 C 8.015495 9.053781 8.999348 7.884730 6.674159 27 C 8.706509 9.618789 9.369058 8.138626 7.046378 28 C 10.083499 11.000268 10.732587 9.483809 8.412464 29 C 10.820360 11.833875 11.693963 10.504735 9.356099 30 C 10.279675 11.387050 11.407483 10.316222 9.085437 31 C 8.923706 10.050475 10.126339 9.084726 7.825784 32 H 8.967051 9.530752 9.244708 8.346261 7.705379 33 H 8.978121 10.028438 10.214539 9.380153 8.252406 34 H 5.149005 6.027419 5.843901 4.703086 3.517491 35 H 6.802510 8.064230 8.377823 7.511467 6.139642 36 H 2.909788 4.235111 5.267328 5.289121 4.294381 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286214 9.086840 8.704988 7.418138 6.423308 42 H 11.894915 12.899767 12.734086 11.525449 10.396533 43 H 10.990617 12.148201 12.253389 11.212084 9.951464 44 H 6.708049 7.877732 8.206514 7.445279 6.197457 45 H 5.310724 6.356153 6.568076 5.796488 4.630737 46 H 6.362604 7.338372 7.212608 6.061790 4.842079 47 H 6.749158 7.894668 8.044847 7.085357 5.784769 48 H 7.780638 8.868284 8.852734 7.736760 6.467217 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817456 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138026 5.136994 5.711900 6.258418 6.254034 33 H 3.394610 4.308550 4.738299 4.449529 3.558690 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876728 4.949922 4.039020 36 H 7.234981 8.256505 9.528797 9.938565 9.113648 37 H 8.326340 9.154231 10.513600 11.135863 10.472988 38 H 10.034453 10.646289 12.028680 12.830232 12.335270 39 H 8.100616 8.172246 9.469101 10.584154 10.535689 40 H 5.845245 6.097178 7.445382 8.444294 8.269840 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899035 4.197838 5.176412 5.237203 4.263608 45 H 3.443740 4.433331 5.668828 6.124740 5.451742 46 H 3.360046 3.611670 4.716549 5.485222 5.324340 47 H 3.995923 4.610996 5.522543 5.912965 5.448127 48 H 2.664141 3.038840 3.795237 4.214882 3.949855 31 32 33 34 35 31 C 0.000000 32 H 5.716717 0.000000 33 H 2.932530 4.152789 0.000000 34 H 4.416178 5.389063 5.246798 0.000000 35 H 2.804369 7.004377 4.399139 3.488491 0.000000 36 H 7.763775 9.349402 8.016268 5.250118 5.199814 37 H 9.098923 9.416138 9.050797 5.696615 6.828913 38 H 10.984143 10.352299 10.832852 7.057462 8.936651 39 H 9.376964 8.350226 9.752579 4.963617 8.038001 40 H 7.066946 7.169724 7.724439 2.690510 5.584986 41 H 3.358331 5.064352 5.007908 3.154417 4.414021 42 H 3.376739 6.941898 5.223308 6.904350 5.947249 43 H 2.129389 6.932680 3.785526 6.532424 4.530593 44 H 2.972102 5.153432 2.541031 3.533785 2.451126 45 H 4.130979 4.682547 3.704987 2.395654 3.255619 46 H 4.353296 7.438526 6.392378 2.552604 3.054035 47 H 4.500943 8.579555 6.691697 3.836881 2.508506 48 H 3.199559 7.594908 5.775289 3.652349 2.478181 36 37 38 39 40 36 H 0.000000 37 H 2.263484 0.000000 38 H 4.686114 2.449298 0.000000 39 H 6.304108 4.943526 4.291545 0.000000 40 H 4.768863 4.285825 4.942320 2.465972 0.000000 41 H 8.175724 8.844697 10.138036 7.347793 5.422104 42 H 10.993771 12.213863 13.900898 11.566151 9.465810 43 H 9.610530 11.099376 13.062748 11.485297 9.182110 44 H 5.522500 6.719714 8.685228 7.982774 5.776855 45 H 4.826564 5.503562 7.206813 6.318152 4.271916 46 H 5.799914 6.801970 8.358384 6.287443 3.971010 47 H 5.429647 6.936460 8.818260 7.500054 5.133440 48 H 6.718186 8.072323 9.856942 7.990562 5.625207 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657837 6.246668 4.715721 0.000000 45 H 4.478370 7.181623 6.118492 1.767061 0.000000 46 H 3.371375 6.436876 6.187924 4.651679 4.332073 47 H 4.720074 6.816393 6.074733 4.766619 4.906491 48 H 3.315708 5.103962 4.705255 4.427659 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6631645361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233120510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.chk" B after Tr= -0.000007 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2193. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2606 5. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1364 31. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 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 0.000000104 0.000005763 0.000002231 2 9 0.000002922 0.000004352 0.000002032 3 9 -0.000002823 -0.000002476 -0.000001291 4 8 -0.000001111 -0.000001342 -0.000000640 5 7 0.000004903 -0.000001124 0.000000036 6 7 0.000004752 -0.000003812 -0.000000851 7 7 0.000007310 -0.000003106 -0.000000345 8 7 -0.000001492 0.000001309 0.000000319 9 7 -0.000003643 -0.000007552 -0.000003333 10 6 0.000006335 -0.000004944 -0.000001042 11 6 0.000006473 -0.000000913 0.000000328 12 6 0.000003163 0.000000545 0.000000593 13 6 0.000000277 0.000000738 0.000000313 14 6 -0.000001138 0.000003224 0.000001140 15 6 -0.000004134 0.000003394 0.000000827 16 6 -0.000000925 0.000003217 0.000001132 17 6 -0.000000223 0.000004122 0.000001562 18 6 -0.000001104 0.000001712 0.000000562 19 6 -0.000003322 -0.000005887 -0.000002781 20 6 -0.000001640 -0.000000208 -0.000000291 21 6 -0.000000856 -0.000000036 -0.000000099 22 6 -0.000001327 -0.000001881 -0.000000913 23 6 -0.000002668 -0.000004032 -0.000001859 24 6 -0.000003500 -0.000004275 -0.000002013 25 6 -0.000002914 -0.000002375 -0.000001253 26 6 0.000000174 0.000000864 0.000000339 27 6 -0.000001321 -0.000000876 -0.000000495 28 6 -0.000001378 -0.000000797 -0.000000467 29 6 -0.000000086 0.000001013 0.000000377 30 6 0.000001361 0.000002765 0.000001214 31 6 0.000001459 0.000002621 0.000001219 32 1 0.000006714 -0.000006793 -0.000001842 33 1 0.000007001 0.000000873 0.000001202 34 1 -0.000001331 -0.000001178 -0.000000636 35 1 -0.000000112 0.000004840 0.000001874 36 1 0.000000140 0.000004959 0.000001956 37 1 0.000000173 0.000001635 0.000000655 38 1 -0.000000774 -0.000001681 -0.000000758 39 1 -0.000004505 -0.000005914 -0.000002836 40 1 -0.000003566 -0.000002561 -0.000001418 41 1 -0.000002356 -0.000002307 -0.000001179 42 1 -0.000000218 0.000001034 0.000000373 43 1 0.000002430 0.000004196 0.000001914 44 1 0.000004147 0.000002381 0.000001416 45 1 0.000003180 0.000000072 0.000000407 46 1 -0.000005148 0.000001797 0.000000072 47 1 -0.000005077 0.000005109 0.000001385 48 1 -0.000004327 0.000003538 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007552 RMS 0.000002834 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 0.000000027 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= 1.82D-12 DEPred=-1.20D-11 R=-1.52D-01 Trust test=-1.52D-01 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-8.23394890D-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= 2.22221172D-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 3.27136 -0.00000 0.00000 -0.00000 -0.00000 3.27136 R2 3.23492 0.00000 0.00000 0.00000 0.00000 3.23492 R3 2.56199 0.00000 0.00000 0.00000 0.00000 2.56199 R4 2.54000 -0.00000 0.00000 -0.00000 -0.00000 2.54000 R5 2.65524 -0.00000 0.00000 -0.00000 -0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 -0.00000 -0.00000 2.72590 R10 2.49243 -0.00000 0.00000 -0.00000 -0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 -0.00000 -0.00000 2.49198 R13 2.45958 -0.00000 0.00000 0.00000 0.00000 2.45958 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83394 -0.00000 0.00000 -0.00000 -0.00000 2.83394 R25 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R26 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69663 R33 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R34 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 -0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 0.00000 0.00000 0.00000 0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 0.00000 0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60860 0.00000 0.00000 0.00000 0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 -0.00000 0.00000 0.00000 0.00000 1.56210 A2 1.85417 0.00000 0.00000 0.00000 0.00000 1.85417 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12745 -0.00000 0.00000 -0.00000 -0.00000 2.12745 A5 2.23735 -0.00000 0.00000 -0.00000 -0.00000 2.23735 A6 1.78482 -0.00000 0.00000 -0.00000 -0.00000 1.78482 A7 1.78533 0.00000 0.00000 0.00000 0.00000 1.78533 A8 1.95802 0.00000 0.00000 -0.00000 -0.00000 1.95802 A9 2.01149 0.00000 0.00000 0.00000 0.00000 2.01149 A10 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A11 2.15042 -0.00000 0.00000 -0.00000 -0.00000 2.15042 A12 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A13 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A14 2.21678 0.00000 0.00000 0.00000 0.00000 2.21678 A15 1.97133 0.00000 0.00000 0.00000 0.00000 1.97133 A16 1.87797 -0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.88565 -0.00000 0.00000 -0.00000 -0.00000 1.88565 A18 1.93280 -0.00000 0.00000 -0.00000 -0.00000 1.93280 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93954 A26 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A27 1.94188 0.00000 0.00000 0.00000 0.00000 1.94188 A28 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91162 A32 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A33 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A34 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A35 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A36 1.89858 0.00000 0.00000 -0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89719 A38 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A39 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A40 2.15101 -0.00000 0.00000 0.00000 0.00000 2.15101 A41 2.14626 0.00000 0.00000 -0.00000 -0.00000 2.14626 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A44 2.24844 -0.00000 0.00000 -0.00000 -0.00000 2.24844 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08565 0.00000 0.00000 -0.00000 -0.00000 2.08565 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A55 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A56 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09494 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2.09998 A77 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A82 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D1 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12104 -0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24439 -0.00000 0.00000 0.00000 0.00000 1.24439 D6 -0.85038 0.00000 0.00000 0.00000 0.00000 -0.85038 D7 -2.93369 -0.00000 0.00000 0.00000 0.00000 -2.93369 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07605 0.00000 0.00000 0.00000 0.00000 3.07605 D10 -0.00818 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D103 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D104 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D105 0.02860 -0.00000 0.00000 0.00000 0.00000 0.02861 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D108 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D111 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D112 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D115 0.00434 0.00000 0.00000 -0.00000 -0.00000 0.00434 D116 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D117 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D118 3.13429 0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12270 -0.00000 0.00000 -0.00000 -0.00000 3.12270 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.486960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902626 8.103296 6.707136 2 9 0 -1.697547 11.031065 3.033318 3 9 0 2.321382 9.169082 -0.073993 4 8 0 1.177222 8.315207 4.492729 5 7 0 1.079580 11.286791 4.980642 6 7 0 2.365590 11.070334 5.324565 7 7 0 2.158110 13.025410 4.211694 8 7 0 -0.480596 7.326320 6.511783 9 7 0 3.577256 4.015137 12.028407 10 6 0 2.968202 12.140251 4.843179 11 6 0 0.976807 12.448671 4.315888 12 6 0 0.046924 10.313850 5.240962 13 6 0 0.063463 9.133608 4.239663 14 6 0 -1.258225 8.319399 4.395988 15 6 0 -1.262751 7.089747 3.487168 16 6 0 -1.428023 7.895493 5.824426 17 6 0 -2.170547 7.374877 8.072379 18 6 0 -0.877247 7.027816 7.795490 19 6 0 2.820834 4.525215 11.312930 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209541 6.270315 10.078509 22 6 0 0.686234 5.659440 10.933965 23 6 0 1.889846 5.153190 10.432461 24 6 0 2.181539 5.265131 9.070329 25 6 0 1.275829 5.875749 8.223199 26 6 0 0.192925 9.629566 2.812042 27 6 0 1.221440 9.171286 1.995200 28 6 0 1.317945 9.627577 0.693817 29 6 0 0.424521 10.533186 0.153490 30 6 0 -0.603795 11.000362 0.960239 31 6 0 -0.697583 10.542471 2.259114 32 1 0 4.028969 12.289557 4.958800 33 1 0 0.036834 12.824723 3.947804 34 1 0 0.991242 7.853614 5.328405 35 1 0 -2.085155 8.975304 4.125424 36 1 0 -2.727360 7.232291 8.982125 37 1 0 -1.127889 6.671767 10.482418 38 1 0 0.464226 5.577284 11.987854 39 1 0 3.110955 4.872863 8.683922 40 1 0 1.495128 5.957176 7.169198 41 1 0 1.937585 8.464203 2.381888 42 1 0 0.535077 10.864577 -0.868052 43 1 0 -1.328201 11.713681 0.596319 44 1 0 -0.907545 10.831558 5.209662 45 1 0 0.199262 9.921147 6.243410 46 1 0 -0.412453 6.452165 3.721739 47 1 0 -2.178379 6.518445 3.627673 48 1 0 -1.197886 7.387577 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849844 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646898 4.215455 4.784679 0.000000 5 N 5.382693 3.401456 5.619262 3.012957 0.000000 6 N 6.202331 4.664808 5.723735 3.113662 1.348688 7 N 7.487688 4.498008 5.767585 4.819454 2.185704 8 N 2.551095 5.225498 7.390487 2.793355 4.523701 9 N 9.328335 12.568151 13.213949 9.002067 10.430069 10 C 7.364642 5.125925 5.781419 4.238088 2.077062 11 C 6.296852 3.287364 5.642220 4.142097 1.342544 12 C 3.966870 2.903665 5.893421 2.414954 1.442483 13 C 3.993450 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789325 2.437371 3.822639 15 C 3.752955 3.991117 5.463654 2.909703 5.033106 16 C 1.731130 4.206512 7.104324 2.955821 4.301273 17 C 1.711847 6.243683 9.474174 4.990558 5.951910 18 C 2.538372 6.275124 8.760424 4.097128 5.467304 19 C 8.171536 11.458353 12.307598 7.973747 9.425962 20 C 3.975418 7.546996 9.488114 4.770622 6.242814 21 C 4.688143 8.632128 10.857335 6.107834 7.267401 22 C 6.059573 9.846674 11.669038 6.984532 8.201454 23 C 6.748997 10.107726 11.256073 6.766580 8.246207 24 C 6.283995 9.205368 9.943793 5.591604 7.362081 25 C 4.971911 7.896399 8.987916 4.458373 6.311265 26 C 5.204200 2.363694 3.615463 2.349699 2.869735 27 C 6.352233 3.613441 2.343382 2.640545 3.661741 28 C 7.503111 4.066477 1.344111 4.021673 4.602899 29 C 7.741095 3.611712 2.347469 4.931022 4.929342 30 C 6.834065 2.344119 3.602760 4.781272 4.368001 31 C 5.531428 1.355745 4.055088 3.669419 3.334522 32 H 8.284230 6.171246 6.162972 4.913771 3.115271 33 H 6.208559 2.657362 5.895568 4.683285 2.125866 34 H 4.138290 4.753231 5.717135 0.972631 3.451876 35 H 2.844977 2.359892 6.090175 3.348693 4.011224 36 H 2.442323 7.132988 10.547713 6.047574 6.851542 37 H 4.410410 8.649688 11.382965 6.625014 7.512717 38 H 6.752956 10.705172 12.721565 8.011335 9.059699 39 H 7.106795 9.642327 9.786828 5.758051 7.679794 40 H 4.915239 7.283065 7.966358 3.581181 5.776440 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889140 43 H 7.270198 2.557605 4.499306 5.745327 5.020152 44 H 3.696781 2.323872 6.411459 3.345485 2.051426 45 H 3.625098 3.890308 6.706607 2.569112 2.057796 46 H 4.223718 4.805384 5.409536 2.567570 5.213886 47 H 3.538274 4.576920 6.401255 3.903425 5.931437 48 H 4.648451 3.724794 4.678699 3.272050 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850556 6.688258 0.000000 9 N 9.807417 12.012493 7.606789 0.000000 10 C 1.318938 1.355924 6.152428 10.863513 0.000000 11 C 2.201354 1.318696 5.760595 11.720485 2.082982 12 C 2.440383 3.587346 3.289164 9.909916 3.468117 13 C 3.198078 4.419779 2.953780 9.960422 4.223937 14 C 4.643483 5.818234 2.463230 10.008115 5.715031 15 C 5.690866 6.889072 3.133055 10.287452 6.726613 16 C 4.972019 6.463536 1.301552 8.865628 6.189314 17 C 6.464010 8.097573 2.300816 7.744369 7.716428 18 C 5.741378 7.617619 1.376351 6.843714 7.045610 19 C 8.882924 11.095949 6.465032 1.159422 9.993406 20 C 6.221084 8.289316 2.455748 5.377765 7.516408 21 C 7.229901 9.255085 3.729632 4.819519 8.483094 22 C 7.972664 10.080320 4.867820 3.501363 9.181827 23 C 7.831317 10.037019 5.070819 2.586418 9.012322 24 C 6.911223 9.155807 4.228666 3.501534 8.108940 25 C 6.047592 8.245498 2.849233 4.820586 7.316600 26 C 3.620643 4.165661 4.409836 11.310035 4.258077 27 C 4.000016 4.543618 5.167238 11.523931 4.469554 28 C 4.962150 4.962519 6.509936 12.848226 5.123874 29 C 5.549440 5.068089 7.178517 13.908211 5.571908 30 C 5.279156 4.722383 6.658333 13.739683 5.397753 31 C 4.365622 4.258231 5.336282 12.502777 4.761121 32 H 2.094545 2.144705 6.883433 10.892631 1.077444 33 H 3.224353 2.147027 6.088855 12.467539 3.140560 34 H 3.498018 5.418126 1.960798 8.143182 4.745426 35 H 5.063222 5.866523 3.314886 10.914362 6.005704 36 H 7.351630 8.954611 3.340567 7.705719 8.582446 37 H 7.625959 9.512547 4.075951 5.620156 8.859080 38 H 8.842409 10.900114 5.825734 3.483232 10.019421 39 H 7.088687 9.347339 4.861777 3.484066 8.221107 40 H 5.504975 7.690663 2.492034 5.631934 6.768362 41 H 3.954042 4.919495 4.919187 10.748862 4.542406 42 H 6.460775 5.753890 8.246988 14.916043 6.337634 43 H 6.034425 5.190946 7.413507 14.629549 6.056142 44 H 3.283843 3.899636 3.763575 10.633547 4.107116 45 H 2.618755 4.195402 2.695804 8.930733 3.814721 46 H 5.622637 7.074984 2.924574 9.531926 6.711243 47 H 6.651825 7.841352 3.442850 10.486478 7.718125 48 H 5.879549 6.795512 4.132769 11.228123 6.760837 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439426 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866895 3.896907 2.549992 1.529058 0.000000 16 C 5.365661 2.892119 2.503784 1.499654 2.477765 17 C 7.054108 4.644530 4.772174 3.903883 4.682900 18 C 6.703045 4.263535 4.238302 3.656494 4.325979 19 C 10.730339 8.835817 8.880962 8.881365 9.192119 20 C 7.544464 5.242680 5.249703 4.912689 5.438166 21 C 8.531548 6.310136 6.508848 6.131030 6.725065 22 C 9.485622 7.381228 7.567784 7.321301 7.829375 23 C 9.564003 7.548539 7.584863 7.508278 7.869321 24 C 8.698237 6.686568 6.541153 6.558200 6.809115 25 C 7.652437 5.486409 5.286968 5.200038 5.508918 26 C 3.289890 2.527690 1.516852 2.516200 3.004242 27 C 4.023269 3.635920 2.525856 3.555030 3.567909 28 C 4.603732 4.771059 3.793516 4.696175 4.572022 29 C 4.615155 5.106179 4.334281 5.072600 5.081099 30 C 3.981995 4.383986 3.832053 4.406837 4.702393 31 C 3.266114 3.081879 2.546893 3.134103 3.707942 32 H 3.123195 4.454179 5.118829 6.635762 7.563467 33 H 1.077242 2.824330 3.702731 4.709139 5.898394 34 H 4.705310 2.636692 1.919509 2.479205 3.009008 35 H 4.634238 2.753524 2.157469 1.089601 2.153845 36 H 7.918664 5.584708 5.821911 4.936883 5.688582 37 H 8.707954 6.489824 6.815568 6.306847 7.009025 38 H 10.312020 8.254075 8.534782 8.253633 8.805207 39 H 9.001509 7.130680 6.869686 7.025291 7.144938 40 H 7.109820 4.979558 4.552094 4.566371 4.737717 41 H 4.532046 3.894882 2.722456 3.780314 3.654165 42 H 5.438540 6.153182 5.413634 6.115880 6.037339 43 H 4.437169 5.042143 4.676266 5.095443 5.453628 44 H 2.639065 1.086283 2.183298 2.663829 4.134526 45 H 3.272352 1.087347 2.157234 2.846548 4.213215 46 H 6.183942 4.175127 2.772161 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818477 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753457 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191992 5.722686 10.257944 6.734672 27 C 4.828072 7.187821 6.530109 10.533951 7.362844 28 C 6.071541 8.466842 7.874732 11.876799 8.739047 29 C 6.522949 8.911683 8.507784 12.898493 9.517752 30 C 5.829226 8.135194 7.910535 12.682028 9.047037 31 C 4.500165 6.782133 6.560225 11.426208 7.714653 32 H 7.059453 8.501909 7.733285 10.105423 8.039383 33 H 5.474013 7.182302 7.017433 11.440173 8.010607 34 H 2.469946 4.213727 3.203078 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825399 2.718417 2.721980 4.570542 2.155825 38 H 6.851463 5.050180 4.634599 2.667579 3.396647 39 H 6.157543 5.876081 4.619404 2.667717 3.397234 40 H 3.756368 4.032715 2.677065 4.580232 2.144417 41 H 4.847868 7.102469 6.268459 9.800983 6.920222 42 H 7.580138 9.971445 9.579789 13.920795 10.586201 43 H 6.474691 8.684828 8.601672 13.554862 9.808987 44 H 3.044554 4.662507 4.599553 9.535233 5.743956 45 H 2.631897 3.929964 3.455314 7.854220 4.314597 46 H 2.745155 4.782296 4.140393 8.473102 5.014334 47 H 2.699078 4.526471 4.395805 9.382339 5.560910 48 H 3.427888 5.713595 5.374940 10.150523 6.475023 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015491 9.053777 8.999348 7.884734 6.674162 27 C 8.706505 9.618785 9.369057 8.138629 7.046382 28 C 10.083496 11.000264 10.732586 9.483812 8.412466 29 C 10.820356 11.833872 11.693963 10.504738 9.356102 30 C 10.279671 11.387047 11.407483 10.316226 9.085441 31 C 8.923702 10.050472 10.126339 9.084730 7.825788 32 H 8.967032 9.530736 9.244704 8.346271 7.705389 33 H 8.978113 10.028431 10.214541 9.380162 8.252414 34 H 5.149001 6.027415 5.843900 4.703089 3.517496 35 H 6.802508 8.064228 8.377822 7.511467 6.139643 36 H 2.909789 4.235111 5.267327 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286210 9.086836 8.704987 7.418141 6.423311 42 H 11.894911 12.899764 12.734085 11.525452 10.396536 43 H 10.990613 12.148198 12.253390 11.212088 9.951468 44 H 6.708042 7.877727 8.206515 7.445287 6.197465 45 H 5.310714 6.356147 6.568078 5.796497 4.630746 46 H 6.362607 7.338373 7.212607 6.061786 4.842075 47 H 6.749161 7.894669 8.044844 7.085350 5.784762 48 H 7.780640 8.868285 8.852733 7.736757 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138030 5.136999 5.711906 6.258425 6.254040 33 H 3.394606 4.308544 4.738293 4.449523 3.558686 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039020 36 H 7.234979 8.256504 9.528796 9.938564 9.113646 37 H 8.326332 9.154224 10.513594 11.135856 10.472980 38 H 10.034447 10.646284 12.028674 12.830226 12.335264 39 H 8.100623 8.172252 9.469106 10.584160 10.535696 40 H 5.845253 6.097185 7.445388 8.444301 8.269847 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899035 4.197838 5.176411 5.237203 4.263608 45 H 3.443740 4.433331 5.668829 6.124741 5.451743 46 H 3.360046 3.611670 4.716549 5.485222 5.324340 47 H 3.995924 4.610998 5.522545 5.912967 5.448128 48 H 2.664142 3.038842 3.795240 4.214883 3.949856 31 32 33 34 35 31 C 0.000000 32 H 5.716722 0.000000 33 H 2.932527 4.152789 0.000000 34 H 4.416178 5.389062 5.246796 0.000000 35 H 2.804369 7.004378 4.399137 3.488491 0.000000 36 H 7.763773 9.349389 8.016262 5.250116 5.199814 37 H 9.098915 9.416110 9.050781 5.696608 6.828910 38 H 10.984137 10.352276 10.832841 7.057457 8.936649 39 H 9.376971 8.350248 9.752595 4.963623 8.038003 40 H 7.066954 7.169746 7.724454 2.690520 5.584988 41 H 3.358331 5.064355 5.007902 3.154417 4.414022 42 H 3.376739 6.941906 5.223302 6.904351 5.947249 43 H 2.129389 6.932686 3.785523 6.532424 4.530593 44 H 2.972102 5.153432 2.541031 3.533785 2.451126 45 H 4.130979 4.682546 3.704988 2.395654 3.255617 46 H 4.353295 7.438528 6.392375 2.552605 3.054035 47 H 4.500944 8.579557 6.691695 3.836881 2.508506 48 H 3.199559 7.594913 5.775287 3.652350 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768861 4.285824 4.942320 2.465972 0.000000 41 H 8.175724 8.844691 10.138031 7.347798 5.422111 42 H 10.993771 12.213857 13.900892 11.566157 9.465816 43 H 9.610528 11.099369 13.062742 11.485304 9.182117 44 H 5.522494 6.719701 8.685220 7.982786 5.776869 45 H 4.826555 5.503545 7.206802 6.318167 4.271934 46 H 5.799919 6.801975 8.358387 6.287436 3.971001 47 H 5.429651 6.936467 8.818264 7.500043 5.133428 48 H 6.718189 8.072325 9.856944 7.990558 5.625203 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246667 4.715721 0.000000 45 H 4.478371 7.181624 6.118493 1.767061 0.000000 46 H 3.371376 6.436876 6.187924 4.651679 4.332073 47 H 4.720076 6.816396 6.074733 4.766618 4.906489 48 H 3.315711 5.103963 4.705255 4.427659 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632386516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6233861658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37447.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 95. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3006 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 95. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 1381. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 2 cycles NFock= 2 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 0.000000141 0.000005771 0.000002223 2 9 0.000002930 0.000004340 0.000002043 3 9 -0.000002809 -0.000002493 -0.000001307 4 8 -0.000001084 -0.000001389 -0.000000696 5 7 0.000004770 -0.000001200 0.000000071 6 7 0.000004754 -0.000003758 -0.000000950 7 7 0.000007402 -0.000003054 -0.000000392 8 7 -0.000001487 0.000001289 0.000000345 9 7 -0.000003669 -0.000007517 -0.000003369 10 6 0.000006373 -0.000004910 -0.000001006 11 6 0.000006521 -0.000000976 0.000000384 12 6 0.000003090 0.000000536 0.000000611 13 6 0.000000267 0.000000785 0.000000347 14 6 -0.000001150 0.000003206 0.000001125 15 6 -0.000004123 0.000003430 0.000000831 16 6 -0.000000948 0.000003281 0.000001098 17 6 -0.000000204 0.000004073 0.000001531 18 6 -0.000001091 0.000001725 0.000000688 19 6 -0.000003130 -0.000006030 -0.000002587 20 6 -0.000001658 -0.000000215 -0.000000329 21 6 -0.000000861 -0.000000018 -0.000000151 22 6 -0.000001470 -0.000001859 -0.000000874 23 6 -0.000002731 -0.000003987 -0.000001929 24 6 -0.000003458 -0.000004226 -0.000002141 25 6 -0.000002981 -0.000002349 -0.000001243 26 6 0.000000166 0.000000838 0.000000349 27 6 -0.000001320 -0.000000882 -0.000000496 28 6 -0.000001415 -0.000000772 -0.000000437 29 6 -0.000000066 0.000000986 0.000000365 30 6 0.000001366 0.000002767 0.000001227 31 6 0.000001459 0.000002639 0.000001233 32 1 0.000006697 -0.000006781 -0.000001857 33 1 0.000007005 0.000000886 0.000001200 34 1 -0.000001348 -0.000001183 -0.000000632 35 1 -0.000000123 0.000004832 0.000001853 36 1 0.000000135 0.000004944 0.000001931 37 1 0.000000178 0.000001587 0.000000652 38 1 -0.000000776 -0.000001717 -0.000000741 39 1 -0.000004468 -0.000005895 -0.000002821 40 1 -0.000003541 -0.000002536 -0.000001411 41 1 -0.000002355 -0.000002312 -0.000001181 42 1 -0.000000222 0.000001034 0.000000377 43 1 0.000002430 0.000004200 0.000001918 44 1 0.000004147 0.000002389 0.000001412 45 1 0.000003187 0.000000086 0.000000409 46 1 -0.000005130 0.000001789 0.000000084 47 1 -0.000005079 0.000005108 0.000001379 48 1 -0.000004321 0.000003539 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007517 RMS 0.000002833 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 0.000000041 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= -7.73D-12 DEPred=-1.49D-12 R= 5.20D+00 Trust test= 5.20D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00235 0.00331 0.00383 0.00697 Eigenvalues --- 0.00893 0.01141 0.01387 0.01689 0.01753 Eigenvalues --- 0.01806 0.01887 0.01950 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02310 0.02315 0.02320 0.02339 0.02559 Eigenvalues --- 0.02607 0.02678 0.03894 0.04720 0.04847 Eigenvalues --- 0.04965 0.05132 0.05442 0.05465 0.05593 Eigenvalues --- 0.05697 0.05800 0.05991 0.06595 0.06938 Eigenvalues --- 0.07609 0.08444 0.08482 0.09611 0.12791 Eigenvalues --- 0.14816 0.15579 0.15902 0.15913 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16034 0.16090 0.16182 0.16551 0.17223 Eigenvalues --- 0.19176 0.19595 0.21137 0.22056 0.22246 Eigenvalues --- 0.22915 0.22956 0.23111 0.23652 0.24107 Eigenvalues --- 0.24316 0.24674 0.24961 0.25000 0.25057 Eigenvalues --- 0.25297 0.25765 0.25892 0.26610 0.26626 Eigenvalues --- 0.29579 0.30049 0.30470 0.31086 0.32458 Eigenvalues --- 0.33734 0.34704 0.34949 0.34992 0.35054 Eigenvalues --- 0.35094 0.35256 0.35442 0.35856 0.35951 Eigenvalues --- 0.35990 0.36008 0.36047 0.36066 0.36177 Eigenvalues --- 0.36431 0.36495 0.36750 0.37509 0.38993 Eigenvalues --- 0.39251 0.40606 0.41498 0.42458 0.42965 Eigenvalues --- 0.43266 0.43894 0.46076 0.46184 0.47058 Eigenvalues --- 0.47140 0.47399 0.47626 0.48014 0.48356 Eigenvalues --- 0.48849 0.49688 0.50746 0.52241 0.52902 Eigenvalues --- 0.53590 0.53743 0.54647 0.55826 0.60391 Eigenvalues --- 0.63724 0.68683 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.91078782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22221175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27136 -0.00000 0.00000 0.00000 0.00000 3.27136 R2 3.23492 0.00000 0.00000 -0.00000 -0.00000 3.23492 R3 2.56199 0.00000 0.00000 -0.00000 -0.00000 2.56199 R4 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R5 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R6 1.83801 -0.00000 0.00000 -0.00000 -0.00000 1.83801 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R9 2.72590 0.00000 0.00000 0.00000 0.00000 2.72590 R10 2.49243 -0.00000 0.00000 0.00000 0.00000 2.49243 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49198 -0.00000 0.00000 0.00000 0.00000 2.49198 R13 2.45958 0.00000 0.00000 -0.00000 -0.00000 2.45958 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19099 -0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92502 R19 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83394 -0.00000 0.00000 0.00000 0.00000 2.83394 R25 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R26 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R27 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77038 -0.00000 0.00000 -0.00000 -0.00000 2.77038 R32 2.69663 0.00000 0.00000 0.00000 0.00000 2.69663 R33 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R34 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64090 0.00000 0.00000 -0.00000 -0.00000 2.64090 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62674 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R48 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60860 0.00000 0.00000 -0.00000 -0.00000 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56210 0.00000 0.00000 -0.00000 -0.00000 1.56210 A2 1.85417 -0.00000 0.00000 -0.00000 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0.00000 -0.00298 D121 3.12270 0.00000 0.00000 0.00000 0.00000 3.12270 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.776824D-11 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) 1.7311 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7118 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3557 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3441 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4051 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9726 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3487 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3425 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4425 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3189 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3559 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3187 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3016 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3764 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1594 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0774 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0772 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5479 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0863 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0873 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5602 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5169 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5291 -DE/DX = 0.0 ! ! R24 R(14,16) 1.4997 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0896 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0884 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0883 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0885 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3674 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0761 -DE/DX = 0.0 ! ! R31 R(18,20) 1.466 -DE/DX = 0.0 ! ! R32 R(19,23) 1.427 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3989 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3983 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3811 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0806 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3987 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0801 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3975 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3823 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0803 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0796 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3911 -DE/DX = 0.0 ! ! R44 R(26,31) 1.39 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3824 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0781 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3821 -DE/DX = 0.0 ! ! R48 R(29,30) 1.388 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0796 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3804 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0798 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5016 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2363 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7645 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.8937 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.1907 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.2627 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2919 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.1864 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2499 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5381 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2102 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4292 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.554 -DE/DX = 0.0 ! ! A14 A(7,11,33) 127.0123 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.9488 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.5997 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.0398 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7412 -DE/DX = 0.0 ! ! A19 A(13,12,45) 108.6331 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7711 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6384 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4553 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9957 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9083 -DE/DX = 0.0 ! ! A25 A(12,13,26) 111.1273 -DE/DX = 0.0 ! ! A26 A(14,13,26) 109.7084 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.2618 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.808 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6911 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7846 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.5275 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.7083 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.919 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3587 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5103 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7804 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.7012 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5235 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7824 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.2438 -DE/DX = 0.0 ! ! A41 A(8,16,14) 122.9715 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.548 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6192 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.826 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9785 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.499 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.521 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2142 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.8637 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9221 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.799 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2482 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9483 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7441 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3104 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9442 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9636 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.031 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0052 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7323 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9423 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3252 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7967 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3011 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.901 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5338 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3063 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1588 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.7128 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7738 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5134 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5076 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8659 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6265 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1782 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3202 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5011 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0512 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5652 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3834 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.8199 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.8977 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2721 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.995 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 179.991 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0316 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5009 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3053 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8226 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.2976 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.7238 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.0887 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3698 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.2444 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4687 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7502 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.0117 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.7068 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.1698 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.2972 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.0162 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 97.8888 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -24.6443 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -141.9253 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1653 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.3631 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1022 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6217 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3368 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5783 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3609 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.8318 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6097 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8131 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 71.6436 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -167.3953 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -46.43 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -167.5957 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -46.6346 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 74.3307 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -48.202 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 72.7592 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -166.2756 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -56.2002 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.5488 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.2395 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -176.6596 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.9105 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 63.3012 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.5098 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.7412 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.5295 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 4.9058 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -175.4786 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 124.5666 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -55.8178 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -114.9397 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 64.6759 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.4799 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.4608 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.4987 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.2827 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.6981 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.7386 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.4258 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.5933 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.4472 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 131.7825 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.7964 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -105.5899 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.8312 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.2026 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.3763 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5751 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.8827 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.4616 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0806 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 169.0524 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -10.8795 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -11.4282 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 168.6399 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7892 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.9944 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.2783 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9381 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.9442 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.3401 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1224 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.7264 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2542 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8404 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.9723 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.614 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.7846 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.0727 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.1968 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6604 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9379 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2069 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0808 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.936 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0546 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5471 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.9092 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.3075 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) 179.5515 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) -0.5187 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0833 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.8465 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 1.639 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) -179.5611 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.7332 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0668 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9825 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0749 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0532 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9958 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.8091 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0538 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2485 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9962 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2583 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.5816 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) 179.9894 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.1707 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.9176 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.1072 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.9258 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902626 8.103296 6.707136 2 9 0 -1.697547 11.031065 3.033318 3 9 0 2.321382 9.169082 -0.073993 4 8 0 1.177222 8.315207 4.492729 5 7 0 1.079580 11.286791 4.980642 6 7 0 2.365590 11.070334 5.324565 7 7 0 2.158110 13.025410 4.211694 8 7 0 -0.480596 7.326320 6.511783 9 7 0 3.577256 4.015137 12.028407 10 6 0 2.968202 12.140251 4.843179 11 6 0 0.976807 12.448671 4.315888 12 6 0 0.046924 10.313850 5.240962 13 6 0 0.063463 9.133608 4.239663 14 6 0 -1.258225 8.319399 4.395988 15 6 0 -1.262751 7.089747 3.487168 16 6 0 -1.428023 7.895493 5.824426 17 6 0 -2.170547 7.374877 8.072379 18 6 0 -0.877247 7.027816 7.795490 19 6 0 2.820834 4.525215 11.312930 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209541 6.270315 10.078509 22 6 0 0.686234 5.659440 10.933965 23 6 0 1.889846 5.153190 10.432461 24 6 0 2.181539 5.265131 9.070329 25 6 0 1.275829 5.875749 8.223199 26 6 0 0.192925 9.629566 2.812042 27 6 0 1.221440 9.171286 1.995200 28 6 0 1.317945 9.627577 0.693817 29 6 0 0.424521 10.533186 0.153490 30 6 0 -0.603795 11.000362 0.960239 31 6 0 -0.697583 10.542471 2.259114 32 1 0 4.028969 12.289557 4.958800 33 1 0 0.036834 12.824723 3.947804 34 1 0 0.991242 7.853614 5.328405 35 1 0 -2.085155 8.975304 4.125424 36 1 0 -2.727360 7.232291 8.982125 37 1 0 -1.127889 6.671767 10.482418 38 1 0 0.464226 5.577284 11.987854 39 1 0 3.110955 4.872863 8.683922 40 1 0 1.495128 5.957176 7.169198 41 1 0 1.937585 8.464203 2.381888 42 1 0 0.535077 10.864577 -0.868052 43 1 0 -1.328201 11.713681 0.596319 44 1 0 -0.907545 10.831558 5.209662 45 1 0 0.199262 9.921147 6.243410 46 1 0 -0.412453 6.452165 3.721739 47 1 0 -2.178379 6.518445 3.627673 48 1 0 -1.197886 7.387577 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849844 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646898 4.215455 4.784679 0.000000 5 N 5.382693 3.401456 5.619262 3.012957 0.000000 6 N 6.202331 4.664808 5.723735 3.113662 1.348688 7 N 7.487688 4.498008 5.767585 4.819454 2.185704 8 N 2.551095 5.225498 7.390487 2.793355 4.523701 9 N 9.328335 12.568151 13.213949 9.002067 10.430069 10 C 7.364642 5.125925 5.781419 4.238088 2.077062 11 C 6.296852 3.287364 5.642220 4.142097 1.342544 12 C 3.966870 2.903665 5.893421 2.414954 1.442483 13 C 3.993450 2.856006 4.868993 1.405091 2.493540 14 C 2.844672 3.066433 5.789325 2.437371 3.822639 15 C 3.752955 3.991117 5.463654 2.909703 5.033106 16 C 1.731130 4.206512 7.104324 2.955821 4.301273 17 C 1.711847 6.243683 9.474174 4.990558 5.951910 18 C 2.538372 6.275124 8.760424 4.097128 5.467304 19 C 8.171536 11.458353 12.307598 7.973747 9.425962 20 C 3.975418 7.546996 9.488114 4.770622 6.242814 21 C 4.688143 8.632128 10.857335 6.107834 7.267401 22 C 6.059573 9.846674 11.669038 6.984532 8.201454 23 C 6.748997 10.107726 11.256073 6.766580 8.246207 24 C 6.283995 9.205368 9.943793 5.591604 7.362081 25 C 4.971911 7.896399 8.987916 4.458373 6.311265 26 C 5.204200 2.363694 3.615463 2.349699 2.869735 27 C 6.352233 3.613441 2.343382 2.640545 3.661741 28 C 7.503111 4.066477 1.344111 4.021673 4.602899 29 C 7.741095 3.611712 2.347469 4.931022 4.929342 30 C 6.834065 2.344119 3.602760 4.781272 4.368001 31 C 5.531428 1.355745 4.055088 3.669419 3.334522 32 H 8.284230 6.171246 6.162972 4.913771 3.115271 33 H 6.208559 2.657362 5.895568 4.683285 2.125866 34 H 4.138290 4.753231 5.717135 0.972631 3.451876 35 H 2.844977 2.359892 6.090175 3.348693 4.011224 36 H 2.442323 7.132988 10.547713 6.047574 6.851542 37 H 4.410410 8.649688 11.382965 6.625014 7.512717 38 H 6.752956 10.705172 12.721565 8.011335 9.059699 39 H 7.106795 9.642327 9.786828 5.758051 7.679794 40 H 4.915239 7.283065 7.966358 3.581181 5.776440 41 H 6.501205 4.497481 2.583701 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889140 43 H 7.270198 2.557605 4.499306 5.745327 5.020152 44 H 3.696781 2.323872 6.411459 3.345485 2.051426 45 H 3.625098 3.890308 6.706607 2.569112 2.057796 46 H 4.223718 4.805384 5.409536 2.567570 5.213886 47 H 3.538274 4.576920 6.401255 3.903425 5.931437 48 H 4.648451 3.724794 4.678699 3.272050 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850556 6.688258 0.000000 9 N 9.807417 12.012493 7.606789 0.000000 10 C 1.318938 1.355924 6.152428 10.863513 0.000000 11 C 2.201354 1.318696 5.760595 11.720485 2.082982 12 C 2.440383 3.587346 3.289164 9.909916 3.468117 13 C 3.198078 4.419779 2.953780 9.960422 4.223937 14 C 4.643483 5.818234 2.463230 10.008115 5.715031 15 C 5.690866 6.889072 3.133055 10.287452 6.726613 16 C 4.972019 6.463536 1.301552 8.865628 6.189314 17 C 6.464010 8.097573 2.300816 7.744369 7.716428 18 C 5.741378 7.617619 1.376351 6.843714 7.045610 19 C 8.882924 11.095949 6.465032 1.159422 9.993406 20 C 6.221084 8.289316 2.455748 5.377765 7.516408 21 C 7.229901 9.255085 3.729632 4.819519 8.483094 22 C 7.972664 10.080320 4.867820 3.501363 9.181827 23 C 7.831317 10.037019 5.070819 2.586418 9.012322 24 C 6.911223 9.155807 4.228666 3.501534 8.108940 25 C 6.047592 8.245498 2.849233 4.820586 7.316600 26 C 3.620643 4.165661 4.409836 11.310035 4.258077 27 C 4.000016 4.543618 5.167238 11.523931 4.469554 28 C 4.962150 4.962519 6.509936 12.848226 5.123874 29 C 5.549440 5.068089 7.178517 13.908211 5.571908 30 C 5.279156 4.722383 6.658333 13.739683 5.397753 31 C 4.365622 4.258231 5.336282 12.502777 4.761121 32 H 2.094545 2.144705 6.883433 10.892631 1.077444 33 H 3.224353 2.147027 6.088855 12.467539 3.140560 34 H 3.498018 5.418126 1.960798 8.143182 4.745426 35 H 5.063222 5.866523 3.314886 10.914362 6.005704 36 H 7.351630 8.954611 3.340567 7.705719 8.582446 37 H 7.625959 9.512547 4.075951 5.620156 8.859080 38 H 8.842409 10.900114 5.825734 3.483232 10.019421 39 H 7.088687 9.347339 4.861777 3.484066 8.221107 40 H 5.504975 7.690663 2.492034 5.631934 6.768362 41 H 3.954042 4.919495 4.919187 10.748862 4.542406 42 H 6.460775 5.753890 8.246988 14.916043 6.337634 43 H 6.034425 5.190946 7.413507 14.629549 6.056142 44 H 3.283843 3.899636 3.763575 10.633547 4.107116 45 H 2.618755 4.195402 2.695804 8.930733 3.814721 46 H 5.622637 7.074984 2.924574 9.531926 6.711243 47 H 6.651825 7.841352 3.442850 10.486478 7.718125 48 H 5.879549 6.795512 4.132769 11.228123 6.760837 11 12 13 14 15 11 C 0.000000 12 C 2.505574 0.000000 13 C 3.439426 1.547852 0.000000 14 C 4.696027 2.528880 1.560203 0.000000 15 C 5.866895 3.896907 2.549992 1.529058 0.000000 16 C 5.365661 2.892119 2.503784 1.499654 2.477765 17 C 7.054108 4.644530 4.772174 3.903883 4.682900 18 C 6.703045 4.263535 4.238302 3.656494 4.325979 19 C 10.730339 8.835817 8.880962 8.881365 9.192119 20 C 7.544464 5.242680 5.249703 4.912689 5.438166 21 C 8.531548 6.310136 6.508848 6.131030 6.725065 22 C 9.485622 7.381228 7.567784 7.321301 7.829375 23 C 9.564003 7.548539 7.584863 7.508278 7.869321 24 C 8.698237 6.686568 6.541153 6.558200 6.809115 25 C 7.652437 5.486409 5.286968 5.200038 5.508918 26 C 3.289890 2.527690 1.516852 2.516200 3.004242 27 C 4.023269 3.635920 2.525856 3.555030 3.567909 28 C 4.603732 4.771059 3.793516 4.696175 4.572022 29 C 4.615155 5.106179 4.334281 5.072600 5.081099 30 C 3.981995 4.383986 3.832053 4.406837 4.702393 31 C 3.266114 3.081879 2.546893 3.134103 3.707942 32 H 3.123195 4.454179 5.118829 6.635762 7.563467 33 H 1.077242 2.824330 3.702731 4.709139 5.898394 34 H 4.705310 2.636692 1.919509 2.479205 3.009008 35 H 4.634238 2.753524 2.157469 1.089601 2.153845 36 H 7.918664 5.584708 5.821911 4.936883 5.688582 37 H 8.707954 6.489824 6.815568 6.306847 7.009025 38 H 10.312020 8.254075 8.534782 8.253633 8.805207 39 H 9.001509 7.130680 6.869686 7.025291 7.144938 40 H 7.109820 4.979558 4.552094 4.566371 4.737717 41 H 4.532046 3.894882 2.722456 3.780314 3.654165 42 H 5.438540 6.153182 5.413634 6.115880 6.037339 43 H 4.437169 5.042143 4.676266 5.095443 5.453628 44 H 2.639065 1.086283 2.183298 2.663829 4.134526 45 H 3.272352 1.087347 2.157234 2.846548 4.213215 46 H 6.183942 4.175127 2.772161 2.157894 1.088367 47 H 6.752512 4.686126 3.498494 2.163429 1.088348 48 H 5.818477 4.236238 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367385 0.000000 19 C 7.715908 6.598154 5.684294 0.000000 20 C 3.586478 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014990 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417190 23 C 6.305749 5.195448 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753457 2.446515 2.417699 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835224 6.191992 5.722686 10.257944 6.734672 27 C 4.828072 7.187821 6.530109 10.533951 7.362844 28 C 6.071541 8.466842 7.874732 11.876799 8.739047 29 C 6.522949 8.911683 8.507784 12.898493 9.517752 30 C 5.829226 8.135194 7.910535 12.682028 9.047037 31 C 4.500165 6.782133 6.560225 11.426208 7.714653 32 H 7.059453 8.501909 7.733285 10.105423 8.039383 33 H 5.474013 7.182302 7.017433 11.440173 8.010607 34 H 2.469946 4.213727 3.203078 7.088032 3.802407 35 H 2.117645 4.259942 4.326793 9.774061 5.691213 36 H 3.478387 1.076109 2.207449 6.598741 2.934317 37 H 4.825399 2.718417 2.721980 4.570542 2.155825 38 H 6.851463 5.050180 4.634599 2.667579 3.396647 39 H 6.157543 5.876081 4.619404 2.667717 3.397234 40 H 3.756368 4.032715 2.677065 4.580232 2.144417 41 H 4.847868 7.102469 6.268459 9.800983 6.920222 42 H 7.580138 9.971445 9.579789 13.920795 10.586201 43 H 6.474691 8.684828 8.601672 13.554862 9.808987 44 H 3.044554 4.662507 4.599553 9.535233 5.743956 45 H 2.631897 3.929964 3.455314 7.854220 4.314597 46 H 2.745155 4.782296 4.140393 8.473102 5.014334 47 H 2.699078 4.526471 4.395805 9.382339 5.560910 48 H 3.427888 5.713595 5.374940 10.150523 6.475023 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398742 0.000000 24 C 2.782819 2.421684 1.397504 0.000000 25 C 2.409187 2.782564 2.404152 1.382314 0.000000 26 C 8.015491 9.053777 8.999348 7.884734 6.674162 27 C 8.706505 9.618785 9.369057 8.138629 7.046382 28 C 10.083496 11.000264 10.732586 9.483812 8.412466 29 C 10.820356 11.833872 11.693963 10.504738 9.356102 30 C 10.279671 11.387047 11.407483 10.316226 9.085441 31 C 8.923702 10.050472 10.126339 9.084730 7.825788 32 H 8.967032 9.530736 9.244704 8.346271 7.705389 33 H 8.978113 10.028431 10.214541 9.380162 8.252414 34 H 5.149001 6.027415 5.843900 4.703089 3.517496 35 H 6.802508 8.064228 8.377822 7.511467 6.139643 36 H 2.909789 4.235111 5.267327 5.289120 4.294380 37 H 1.080588 2.125969 3.378654 3.863280 3.393461 38 H 2.140059 1.080148 2.152092 3.399788 3.862694 39 H 3.863087 3.400098 2.151064 1.080278 2.141433 40 H 3.386450 3.862179 3.383944 2.136442 1.079649 41 H 8.286210 9.086836 8.704987 7.418141 6.423311 42 H 11.894911 12.899764 12.734085 11.525452 10.396536 43 H 10.990613 12.148198 12.253390 11.212088 9.951468 44 H 6.708042 7.877727 8.206515 7.445287 6.197465 45 H 5.310714 6.356147 6.568078 5.796497 4.630746 46 H 6.362607 7.338373 7.212607 6.061786 4.842075 47 H 6.749161 7.894669 8.044844 7.085350 5.784762 48 H 7.780640 8.868285 8.852733 7.736757 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398448 1.382431 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711004 2.385970 1.380412 32 H 5.138030 5.136999 5.711906 6.258425 6.254040 33 H 3.394606 4.308544 4.738293 4.449523 3.558686 34 H 3.181728 3.591588 4.973237 5.854999 5.614894 35 H 2.709739 3.938253 4.876729 4.949922 4.039020 36 H 7.234979 8.256504 9.528796 9.938564 9.113646 37 H 8.326332 9.154224 10.513594 11.135856 10.472980 38 H 10.034447 10.646284 12.028674 12.830226 12.335264 39 H 8.100623 8.172252 9.469106 10.584160 10.535696 40 H 5.845253 6.097185 7.445388 8.444301 8.269847 41 H 2.141715 1.078127 2.141724 3.396441 3.861581 42 H 3.896846 3.396548 2.140674 1.079626 2.158266 43 H 3.400998 3.862811 3.370967 2.159097 1.079826 44 H 2.899035 4.197838 5.176411 5.237203 4.263608 45 H 3.443740 4.433331 5.668829 6.124741 5.451743 46 H 3.360046 3.611670 4.716549 5.485222 5.324340 47 H 3.995924 4.610998 5.522545 5.912967 5.448128 48 H 2.664142 3.038842 3.795240 4.214883 3.949856 31 32 33 34 35 31 C 0.000000 32 H 5.716722 0.000000 33 H 2.932527 4.152789 0.000000 34 H 4.416178 5.389062 5.246796 0.000000 35 H 2.804369 7.004378 4.399137 3.488491 0.000000 36 H 7.763773 9.349389 8.016262 5.250116 5.199814 37 H 9.098915 9.416110 9.050781 5.696608 6.828910 38 H 10.984137 10.352276 10.832841 7.057457 8.936649 39 H 9.376971 8.350248 9.752595 4.963623 8.038003 40 H 7.066954 7.169746 7.724454 2.690520 5.584988 41 H 3.358331 5.064355 5.007902 3.154417 4.414022 42 H 3.376739 6.941906 5.223302 6.904351 5.947249 43 H 2.129389 6.932686 3.785523 6.532424 4.530593 44 H 2.972102 5.153432 2.541031 3.533785 2.451126 45 H 4.130979 4.682546 3.704988 2.395654 3.255617 46 H 4.353295 7.438528 6.392375 2.552605 3.054035 47 H 4.500944 8.579557 6.691695 3.836881 2.508506 48 H 3.199559 7.594913 5.775287 3.652350 2.478180 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304106 4.943526 4.291545 0.000000 40 H 4.768861 4.285824 4.942320 2.465972 0.000000 41 H 8.175724 8.844691 10.138031 7.347798 5.422111 42 H 10.993771 12.213857 13.900892 11.566157 9.465816 43 H 9.610528 11.099369 13.062742 11.485304 9.182117 44 H 5.522494 6.719701 8.685220 7.982786 5.776869 45 H 4.826555 5.503545 7.206802 6.318167 4.271934 46 H 5.799919 6.801975 8.358387 6.287436 3.971001 47 H 5.429651 6.936467 8.818264 7.500043 5.133428 48 H 6.718189 8.072325 9.856944 7.990558 5.625203 41 42 43 44 45 41 H 0.000000 42 H 4.276791 0.000000 43 H 4.940924 2.517372 0.000000 44 H 4.657836 6.246667 4.715721 0.000000 45 H 4.478371 7.181624 6.118493 1.767061 0.000000 46 H 3.371376 6.436876 6.187924 4.651679 4.332073 47 H 4.720076 6.816396 6.074733 4.766618 4.906489 48 H 3.315711 5.103963 4.705255 4.427659 4.777051 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768934 1.766949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389042 0.0704148 0.0657451 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30900 -24.91487 -24.90106 -19.31971 -14.57253 Alpha occ. eigenvalues -- -14.50568 -14.50263 -14.48833 -14.47405 -10.40393 Alpha occ. eigenvalues -- -10.39989 -10.39607 -10.39390 -10.37531 -10.36513 Alpha occ. eigenvalues -- -10.35971 -10.35969 -10.35915 -10.35482 -10.35358 Alpha occ. eigenvalues -- -10.34642 -10.34183 -10.34023 -10.33770 -10.33721 Alpha occ. eigenvalues -- -10.33052 -10.33044 -10.32819 -10.32770 -10.32511 Alpha occ. eigenvalues -- -10.30383 -8.09656 -6.03327 -6.02977 -6.02724 Alpha occ. eigenvalues -- -1.27211 -1.26226 -1.11630 -1.07245 -1.01623 Alpha occ. eigenvalues -- -0.94396 -0.93736 -0.90964 -0.90857 -0.87597 Alpha occ. eigenvalues -- -0.85506 -0.84172 -0.82801 -0.80425 -0.79370 Alpha occ. eigenvalues -- -0.78397 -0.76782 -0.75778 -0.69942 -0.68549 Alpha occ. eigenvalues -- -0.66986 -0.65821 -0.65221 -0.65047 -0.62921 Alpha occ. eigenvalues -- -0.61821 -0.61425 -0.58497 -0.58324 -0.56707 Alpha occ. eigenvalues -- -0.56142 -0.55682 -0.54401 -0.54042 -0.52164 Alpha occ. eigenvalues -- -0.51092 -0.50440 -0.49879 -0.49176 -0.48846 Alpha occ. eigenvalues -- -0.48232 -0.47945 -0.47105 -0.46446 -0.46246 Alpha occ. eigenvalues -- -0.45569 -0.45392 -0.45078 -0.44502 -0.44174 Alpha occ. eigenvalues -- -0.43412 -0.42627 -0.42531 -0.42210 -0.40452 Alpha occ. eigenvalues -- -0.40269 -0.39710 -0.39527 -0.38835 -0.38414 Alpha occ. eigenvalues -- -0.37927 -0.37743 -0.37217 -0.36555 -0.36005 Alpha occ. eigenvalues -- -0.35389 -0.35244 -0.32032 -0.31869 -0.30652 Alpha occ. eigenvalues -- -0.30609 -0.30221 -0.29924 -0.28785 -0.28378 Alpha occ. eigenvalues -- -0.27503 -0.25939 -0.24687 Alpha virt. eigenvalues -- -0.06030 -0.02879 -0.01539 -0.00888 0.00402 Alpha virt. eigenvalues -- 0.01631 0.01934 0.04019 0.04114 0.06146 Alpha virt. eigenvalues -- 0.08854 0.09506 0.10767 0.11254 0.11479 Alpha virt. eigenvalues -- 0.12742 0.13409 0.13758 0.14231 0.14973 Alpha virt. eigenvalues -- 0.15694 0.15901 0.16511 0.16587 0.17608 Alpha virt. eigenvalues -- 0.17782 0.18171 0.18605 0.19019 0.19034 Alpha virt. eigenvalues -- 0.19390 0.20021 0.20585 0.21363 0.22155 Alpha virt. eigenvalues -- 0.23200 0.23818 0.24149 0.24473 0.25388 Alpha virt. eigenvalues -- 0.26071 0.26863 0.27944 0.28080 0.29069 Alpha virt. eigenvalues -- 0.29722 0.30266 0.31208 0.31591 0.33029 Alpha virt. eigenvalues -- 0.33461 0.33595 0.34810 0.35589 0.37066 Alpha virt. eigenvalues -- 0.38027 0.39386 0.39907 0.40936 0.41437 Alpha virt. eigenvalues -- 0.44360 0.44572 0.45745 0.45828 0.48646 Alpha virt. eigenvalues -- 0.49542 0.50248 0.50593 0.51302 0.52145 Alpha virt. eigenvalues -- 0.52243 0.52884 0.53398 0.53898 0.54466 Alpha virt. eigenvalues -- 0.55026 0.55257 0.55951 0.56529 0.56672 Alpha virt. eigenvalues -- 0.57186 0.57894 0.58062 0.58737 0.59027 Alpha virt. eigenvalues -- 0.59291 0.59460 0.59802 0.60086 0.60585 Alpha virt. eigenvalues -- 0.61112 0.61500 0.62354 0.62747 0.63202 Alpha virt. eigenvalues -- 0.63834 0.63972 0.65512 0.66052 0.66562 Alpha virt. eigenvalues -- 0.66744 0.67237 0.68016 0.68189 0.69637 Alpha virt. eigenvalues -- 0.69840 0.70532 0.71143 0.71937 0.72969 Alpha virt. eigenvalues -- 0.73436 0.74266 0.75375 0.76091 0.76754 Alpha virt. eigenvalues -- 0.77600 0.78260 0.78940 0.79105 0.79368 Alpha virt. eigenvalues -- 0.80087 0.80224 0.80385 0.81108 0.81841 Alpha virt. eigenvalues -- 0.82042 0.82701 0.82913 0.83131 0.84417 Alpha virt. eigenvalues -- 0.84650 0.85046 0.85554 0.86304 0.86648 Alpha virt. eigenvalues -- 0.87036 0.87578 0.87953 0.88196 0.89373 Alpha virt. eigenvalues -- 0.89801 0.90007 0.90267 0.90676 0.92269 Alpha virt. eigenvalues -- 0.93272 0.94000 0.94207 0.94723 0.96263 Alpha virt. eigenvalues -- 0.96647 0.96914 0.97113 0.99050 0.99759 Alpha virt. eigenvalues -- 1.00856 1.01291 1.02101 1.02655 1.03242 Alpha virt. eigenvalues -- 1.04804 1.05313 1.06292 1.08055 1.11088 Alpha virt. eigenvalues -- 1.11583 1.11883 1.13175 1.13833 1.14338 Alpha virt. eigenvalues -- 1.14812 1.15338 1.17422 1.18195 1.19505 Alpha virt. eigenvalues -- 1.20138 1.20511 1.21338 1.22078 1.22330 Alpha virt. eigenvalues -- 1.23654 1.24131 1.26142 1.26720 1.27357 Alpha virt. eigenvalues -- 1.28679 1.30192 1.31050 1.31317 1.32634 Alpha virt. eigenvalues -- 1.32958 1.34404 1.34940 1.35269 1.36393 Alpha virt. eigenvalues -- 1.37149 1.37330 1.37569 1.37884 1.38337 Alpha virt. eigenvalues -- 1.38671 1.39355 1.40370 1.40908 1.41637 Alpha virt. eigenvalues -- 1.43866 1.43999 1.44701 1.46612 1.47481 Alpha virt. eigenvalues -- 1.48433 1.49059 1.49227 1.50155 1.51102 Alpha virt. eigenvalues -- 1.52194 1.52589 1.52760 1.54379 1.55693 Alpha virt. eigenvalues -- 1.58255 1.58745 1.59769 1.61488 1.63597 Alpha virt. eigenvalues -- 1.64938 1.66272 1.66871 1.68469 1.70051 Alpha virt. eigenvalues -- 1.70681 1.74249 1.74882 1.75148 1.75480 Alpha virt. eigenvalues -- 1.76806 1.77237 1.77485 1.79403 1.79643 Alpha virt. eigenvalues -- 1.80540 1.81590 1.82075 1.82666 1.83406 Alpha virt. eigenvalues -- 1.83771 1.85006 1.85548 1.86284 1.87008 Alpha virt. eigenvalues -- 1.87848 1.87992 1.89150 1.90509 1.91568 Alpha virt. eigenvalues -- 1.92222 1.92846 1.92968 1.93438 1.93745 Alpha virt. eigenvalues -- 1.93810 1.94740 1.95203 1.95563 1.96528 Alpha virt. eigenvalues -- 1.97016 1.97674 1.97888 1.98486 1.99275 Alpha virt. eigenvalues -- 2.00051 2.01956 2.02364 2.02959 2.04650 Alpha virt. eigenvalues -- 2.05737 2.06463 2.06791 2.07360 2.08609 Alpha virt. eigenvalues -- 2.09266 2.10082 2.11006 2.11416 2.11946 Alpha virt. eigenvalues -- 2.13351 2.13435 2.14602 2.16183 2.16644 Alpha virt. eigenvalues -- 2.18161 2.18433 2.21062 2.22881 2.23584 Alpha virt. 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-0.000094 0.000002 18 C -0.000000 -0.000026 0.000911 0.000078 -0.000027 -0.000001 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000061 -0.000010 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000003 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 0.000003 -0.000008 0.000000 0.000000 26 C 0.005882 -0.006221 0.005489 -0.002261 0.000052 0.008443 27 C 0.000247 -0.000434 -0.000067 0.000669 0.000016 0.000831 28 C 0.003130 0.000005 0.000001 0.000009 0.000002 -0.000079 29 C -0.029052 -0.000010 -0.000000 -0.000000 -0.000000 -0.000005 30 C 0.365991 0.000305 0.000002 0.000003 -0.000001 -0.000077 31 C -0.029324 0.002241 0.000136 0.000026 0.000055 0.001042 32 H -0.000000 0.000006 -0.000009 -0.000000 -0.000000 -0.000000 33 H 0.000075 0.001413 -0.000064 0.000000 0.000000 0.000000 34 H -0.000000 0.000032 0.003947 0.000348 -0.000067 -0.000036 35 H 0.000006 0.001720 0.000037 0.005029 -0.003354 -0.003422 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 0.000080 0.000000 -0.000000 41 H 0.000010 -0.000022 -0.000018 0.000132 0.000004 -0.000001 42 H -0.005478 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.537675 -0.000001 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000001 0.539920 -0.020419 -0.000016 -0.000008 -0.000009 45 H -0.000000 -0.020419 0.538376 -0.000012 0.000001 -0.000001 46 H 0.000000 -0.000016 -0.000012 0.564735 -0.026874 -0.026181 47 H -0.000000 -0.000008 0.000001 -0.026874 0.564448 -0.025849 48 H -0.000001 -0.000009 -0.000001 -0.026181 -0.025849 0.561508 Mulliken charges: 1 1 S 0.331126 2 F -0.308854 3 F -0.309616 4 O -0.586126 5 N -0.296947 6 N -0.289607 7 N -0.516815 8 N -0.523429 9 N -0.519791 10 C 0.203025 11 C 0.284661 12 C -0.050905 13 C 0.215371 14 C -0.143980 15 C -0.319763 16 C 0.063497 17 C -0.363110 18 C 0.262753 19 C 0.259816 20 C 0.067981 21 C -0.131190 22 C -0.091216 23 C 0.043671 24 C -0.086048 25 C -0.123552 26 C -0.012460 27 C -0.155417 28 C 0.344362 29 C -0.154470 30 C -0.150676 31 C 0.314810 32 H 0.141637 33 H 0.165626 34 H 0.343745 35 H 0.148829 36 H 0.187440 37 H 0.138361 38 H 0.150276 39 H 0.149532 40 H 0.144040 41 H 0.152418 42 H 0.148116 43 H 0.151309 44 H 0.159733 45 H 0.161842 46 H 0.132362 47 H 0.133696 48 H 0.133937 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.331126 2 F -0.308854 3 F -0.309616 4 O -0.242381 5 N -0.296947 6 N -0.289607 7 N -0.516815 8 N -0.523429 9 N -0.519791 10 C 0.344662 11 C 0.450288 12 C 0.270670 13 C 0.215371 14 C 0.004849 15 C 0.080231 16 C 0.063497 17 C -0.175669 18 C 0.262753 19 C 0.259816 20 C 0.067981 21 C 0.007171 22 C 0.059060 23 C 0.043671 24 C 0.063484 25 C 0.020488 26 C -0.012460 27 C -0.002999 28 C 0.344362 29 C -0.006354 30 C 0.000633 31 C 0.314810 Electronic spatial extent (au): = 100063.8181 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0597 Y= 0.5980 Z= -1.9667 Tot= 11.2491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.9085 YY= -199.7477 ZZ= -219.5352 XY= -89.3039 XZ= -84.1133 YZ= 6.8276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4886 YY= 4.6494 ZZ= -15.1380 XY= -89.3039 XZ= -84.1133 YZ= 6.8276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -265.6280 YYY= -5204.3656 ZZZ= -3766.5786 XYY= -922.7872 XXY= -1601.5884 XXZ= -1167.6147 XZZ= -937.8878 YZZ= -1404.3420 YYZ= -1065.6181 XYZ= -520.9000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3579.1531 YYYY= -96299.8352 ZZZZ= -57373.9746 XXXY= -1846.9035 XXXZ= -2392.9614 YYYX= -10796.6819 YYYZ= -25710.8746 ZZZX= -11507.8102 ZZZY= -22235.3723 XXYY= -15258.0507 XXZZ= -10397.5698 YYZZ= -20200.1284 XXYZ= -8037.1914 YYXZ= -4581.1117 ZZXY= -5014.3488 N-N= 3.134623386166D+03 E-N=-1.047276451582D+04 KE= 1.783950687876D+03 EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Feb 19 00:58:39 2024. Job cpu time: 2 days 8 hours 17 minutes 32.0 seconds. Elapsed time: 0 days 14 hours 5 minutes 47.5 seconds. File lengths (MBytes): RWF= 299 Int= 0 D2E= 0 Chk= 29 Scr= 1